<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090458</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</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="O"
                        id="a1"
                        x3="4.6871"
                        y3="2.1472"
                        z3="-0.6938"/>
                  <atom elementType="O"
                        id="a2"
                        x3="8.0683"
                        y3="-1.1998"
                        z3="-0.9715"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.2350"
                        y3="0.0838"
                        z3="-0.2915"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.0265"
                        y3="0.5122"
                        z3="0.5479"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.5776"
                        y3="0.3398"
                        z3="0.3971"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6510"
                        y3="0.1938"
                        z3="-0.0517"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-5.7750"
                        y3="-0.1640"
                        z3="-0.4173"/>
                  <atom elementType="C" id="a8" x3="0.5556" y3="0.5613" z3="0.8180"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-7.1192"
                        y3="0.1111"
                        z3="0.2647"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9002"
                        y3="0.1664"
                        z3="0.1984"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-8.3184"
                        y3="-0.4424"
                        z3="-0.5104"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.0939"
                        y3="0.5566"
                        z3="1.0794"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-9.6605"
                        y3="-0.1422"
                        z3="0.1580"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.4217"
                        y3="0.1004"
                        z3="0.5252"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-10.8201"
                        y3="-0.7010"
                        z3="-0.6525"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.1529"
                        y3="0.9174"
                        z3="-0.3372"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.9152"
                        y3="-1.1542"
                        z3="0.8833"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.3775"
                        y3="0.4799"
                        z3="-0.8414"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.1399"
                        y3="-1.5917"
                        z3="0.3789"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.8709"
                        y3="-0.7747"
                        z3="-0.4835"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.2109"
                        y3="0.6119"
                        z3="-1.2524"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.1471"
                        y3="-0.9862"
                        z3="-0.5167"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.0882"
                        y3="1.5919"
                        z3="0.7329"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.0935"
                        y3="0.0266"
                        z3="1.5298"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.6890"
                        y3="1.4156"
                        z3="0.5800"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.5807"
                        y3="-0.1515"
                        z3="1.3779"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.5623"
                        y3="0.7078"
                        z3="-1.0170"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.6096"
                        y3="-0.8810"
                        z3="-0.2694"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.7680"
                        y3="0.3121"
                        z3="-1.4054"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.6682"
                        y3="-1.2430"
                        z3="-0.5828"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.5449"
                        y3="1.6424"
                        z3="1.0029"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4533"
                        y3="0.0722"
                        z3="1.7945"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.1103"
                        y3="-0.3286"
                        z3="1.2696"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.2406"
                        y3="1.1936"
                        z3="0.3938"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.0005"
                        y3="0.6407"
                        z3="-0.7859"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.9099"
                        y3="-0.9171"
                        z3="0.0245"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.3158"
                        y3="-0.0183"
                        z3="-1.5222"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.2030"
                        y3="-1.5277"
                        z3="-0.6220"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.9625"
                        y3="0.1279"
                        z3="2.0820"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.1050"
                        y3="1.6430"
                        z3="1.2339"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.6792"
                        y3="-0.5766"
                        z3="1.1641"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-9.7860"
                        y3="0.9409"
                        z3="0.2689"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-10.8464"
                        y3="-0.2612"
                        z3="-1.6547"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-10.7390"
                        y3="-1.7877"
                        z3="-0.7556"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-11.7704"
                        y3="-0.4766"
                        z3="-0.1582"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.3546"
                        y3="-1.8016"
                        z3="1.5525"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.9491"
                        y3="1.1165"
                        z3="-1.5124"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.5194"
                        y3="-2.5698"
                        z3="0.6617"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.3259"
                        y3="2.5673"
                        z3="-1.2949"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.4362"
                        y3="-0.5098"
                        z3="-1.5501"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,17,19,18,14,20,16,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:50OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s14;s16;s17;s2s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19264.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000090458.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=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">000090458</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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 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 /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">16 49 20 50 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 17 43 44 45 18 19 46 20 47 20 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.3625 0.9726 1.3611 0.9727 1.5325 1.5305 1.0967 1.097 1.5339 1.0972 1.0975 1.5332 1.0969 1.097 1.5321 1.0972 1.0974 1.5322 1.0968 1.0968 1.5323 1.0968 1.0969 1.5314 1.0969 1.0969 1.5341 1.0972 1.0974 1.5291 1.0971 1.0971 1.5094 1.0983 1.0974 1.5211 1.096 1.096 1.3949 1.3949 1.0948 1.0946 1.0944 1.3947 1.3949 1.0868 1.3948 1.0873 1.3948 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">16 20 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 16 13 13 13 43 43 44 1 1 14 14 14 19 16 16 20 17 17 20 2 2 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">49 50 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 17 17 43 44 45 44 45 45 14 18 18 19 46 46 20 47 47 20 48 48 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">109.0919 108.9316 113.4896 109.1451 108.7794 109.4475 109.0153 106.7417 115.7856 108.8505 108.5553 108.6996 108.218 106.328 113.0263 109.1576 109.2595 109.3608 108.9983 106.8508 115.7555 108.6117 108.3409 108.8671 108.5314 106.3338 112.9365 109.3229 109.1078 109.1865 109.2209 106.8853 113.5616 108.9312 108.9617 109.3144 109.0809 106.7684 113.3785 109.1886 109.0666 108.9745 109.2437 106.7778 112.647 109.364 109.044 109.5184 109.5884 106.4892 113.2727 108.9785 109.0661 109.2279 109.3295 106.7588 113.3766 109.3826 109.9095 108.8108 109.9992 105.0174 111.3504 109.7806 109.8013 109.2993 109.2485 107.2681 120.7362 119.2614 120.0023 111.0086 111.0029 110.2405 108.3238 108.0733 108.0857 120.7458 119.2531 120.0009 119.9923 120.7527 119.2548 119.9981 120.0672 119.9346 119.9996 119.6607 120.3398 120.0074 119.9853 120.0068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">49 49 50 50 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 39 39 40 40 11 11 11 41 41 41 42 42 42 12 12 17 17 12 12 16 16 1 1 14 14 14 14 46 46 16 16 47 47 17 17 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">16 16 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">14 18 18 19 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 17 16 17 16 17 43 44 45 43 44 45 43 44 45 1 18 1 18 19 46 19 46 20 47 20 47 20 48 20 48 2 19 2 19 2 18 2 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">179.9846 0.1839 -0.1815 -179.9204 176.0703 -61.1658 54.1724 -61.5752 61.1887 176.5269 54.5359 177.2998 -67.3621 -176.7757 61.2872 -55.229 61.0375 -60.8996 -177.4158 -55.3732 -177.3103 66.1735 -177.1745 60.0512 -55.0536 59.982 -62.7922 -177.8971 -55.097 -177.8713 67.0239 -179.1851 -57.413 59.1523 -57.3622 64.4099 -179.0248 59.1211 -179.1068 -62.5415 177.478 -60.4462 55.6797 -59.8827 62.1931 178.319 55.4584 177.5342 -66.3399 -177.4683 -55.7656 60.5723 60.6828 -177.6145 -61.2766 -55.8694 65.8332 -177.8288 179.4159 57.3859 -58.6918 57.553 -64.477 179.4453 -58.8521 179.1178 63.0401 -178.8458 -57.0416 59.1566 59.3319 -178.8638 -62.6656 -56.9852 64.819 -178.9828 176.4734 54.8418 -59.9652 -61.5837 176.7846 61.9777 54.8897 -66.742 178.4511 179.5517 -59.2709 58.4243 57.8872 179.0645 -63.2402 -58.598 62.5794 -179.7254 89.9289 -90.0007 -148.12 31.9504 -33.5833 146.487 -60.304 60.2388 179.9733 178.2379 -61.2193 58.5152 61.146 -178.3112 -58.5767 0.2683 -179.9325 -179.8026 -0.0034 179.9284 0.071 -0.0018 -179.8591 179.8153 -0.0984 0.0131 -179.9006 -0.0027 179.9767 179.8568 -0.1638 -179.7563 -0.0175 0.1575 179.8962 179.7511 0.0123 -0.2281 -179.9669</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="133">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">285</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 80710 LenC2= 11148 LenP2D= 34458.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 260 RedAO= T EigKep= 4.41D-04 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 285</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="144">0.00242 0.00289 0.00324 0.00331 0.00331 0.00340 0.00349 0.00352 0.00370 0.00406 0.00467 0.00488 0.01512 0.01866 0.02152 0.02157 0.02158 0.02158 0.02161 0.02165 0.02166 0.02201 0.02270 0.03416 0.03430 0.03433 0.03437 0.03440 0.03446 0.03460 0.03508 0.03552 0.03824 0.04265 0.04777 0.04782 0.04789 0.04793 0.04794 0.04799 0.04802 0.04808 0.04865 0.04871 0.05364 0.05534 0.05611 0.08148 0.08426 0.08439 0.08446 0.08447 0.08454 0.08467 0.08470 0.08472 0.08482 0.09285 0.12167 0.12232 0.12279 0.12289 0.12290 0.12295 0.12299 0.12307 0.12312 0.12325 0.12964 0.15441 0.15934 0.16000 0.16001 0.16005 0.16011 0.16020 0.17152 0.20068 0.21516 0.21830 0.21906 0.21909 0.21912 0.21916 0.21926 0.21947 0.22036 0.22309 0.22725 0.22924 0.24400 0.24980 0.25055 0.25524 0.28451 0.29077 0.29140 0.29196 0.29198 0.29228 0.29256 0.29353 0.29430 0.29562 0.30466 0.31557 0.33820 0.33901 0.33942 0.33969 0.33975 0.33979 0.33994 0.33998 0.34008 0.34012 0.34016 0.34020 0.34025 0.34026 0.34029 0.34033 0.34038 0.34044 0.34082 0.34120 0.34126 0.34240 0.34288 0.34299 0.34657 0.35084 0.35172 0.35626 0.42169 0.42669 0.44696 0.45973 0.46465 0.46924 0.49786 0.52748 0.52820 0.52936</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.10577802D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00064533 0.00000019</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="275">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000013 0.000002 0.002690 0.000645</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.610872e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">16 49 20 50 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 17 43 44 45 18 19 46 20 47 20 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4119 0.989 1.4086 0.9891 1.5453 1.5456 1.1102 1.1104 1.5457 1.1103 1.1104 1.5453 1.1103 1.1104 1.5454 1.11 1.1103 1.5456 1.1103 1.1103 1.5444 1.1102 1.111 1.5453 1.1104 1.1104 1.5543 1.1073 1.109 1.546 1.1104 1.1104 1.518 1.1079 1.1068 1.5441 1.1093 1.1093 1.4198 1.4162 1.1066 1.1066 1.1057 1.4152 1.4109 1.0965 1.4154 1.0999 1.411 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">16 20 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 16 13 13 13 43 43 44 1 1 14 14 14 19 16 16 20 17 17 20 2 2 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">49 50 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 17 17 43 44 45 44 45 45 14 18 18 19 46 46 20 47 47 20 48 48 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">110.8756 111.024 113.2872 109.3524 109.2179 109.3658 109.1597 106.2135 113.5021 109.3129 109.1739 109.3608 109.041 106.1904 113.466 109.3256 109.1012 109.2791 109.2169 106.1952 113.2158 109.4635 109.1219 109.3458 109.2277 106.2269 113.3372 109.3054 109.2364 109.307 109.2065 106.2002 113.3378 109.3513 109.1138 109.3484 109.2219 106.2206 113.4467 109.1694 109.2894 109.233 109.2547 106.192 112.4988 109.8792 109.5617 108.7851 109.1395 106.8093 113.3491 109.3474 109.3236 109.2064 109.1742 106.1905 113.1971 108.8435 108.2149 109.226 109.8955 107.2875 113.0405 109.1089 109.149 109.5398 109.5512 106.2219 121.2847 121.933 116.7713 110.9735 110.9626 111.5754 107.5738 107.7911 107.7923 116.6754 121.3243 121.9999 122.7786 118.2766 118.9444 119.186 120.3499 120.4641 118.8095 121.8937 119.2962 122.4831 117.0624 120.4545</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">49 49 50 50 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 39 39 40 40 11 11 11 41 41 41 42 42 42 12 12 17 17 12 12 16 16 1 1 14 14 14 14 46 46 16 16 47 47 17 17 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">16 16 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">14 18 18 19 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 17 16 17 16 17 43 44 45 43 44 45 43 44 45 1 18 1 18 19 46 19 46 20 47 20 47 20 48 20 48 2 19 2 19 2 18 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">177.6118 -2.1757 0.1365 -179.7778 176.9373 -60.688 55.0763 -60.8005 61.5741 177.3384 55.0379 177.4125 -66.8232 179.5984 57.3446 -58.392 57.3437 -64.9101 179.3534 -58.4696 179.2766 63.54 179.454 57.1855 -58.6771 57.1058 -65.1626 178.9748 -58.611 179.1206 63.258 178.2922 -59.5213 56.2853 -59.4282 62.7583 178.5649 56.347 178.5335 -65.66 176.0924 -61.6339 54.1543 -61.5736 60.7001 176.4883 54.2827 176.5564 -67.6554 179.7355 -58.1976 57.553 57.5499 179.6168 -64.6326 -58.2409 63.8259 179.5766 179.7041 58.3451 -58.709 57.4288 -63.9302 179.0157 -58.4181 -179.7772 63.1688 179.1871 -58.7172 57.15 57.1556 179.2513 -64.8815 -58.6111 63.4846 179.3518 177.0903 55.4357 -60.851 -60.9284 177.417 61.1303 55.2634 -66.3912 177.3221 179.7602 -58.0991 57.576 57.586 179.7267 -64.5982 -58.1195 64.0212 179.6963 78.6669 -100.09 -159.8935 21.3496 -42.4477 138.7954 -60.0798 59.4672 179.6907 178.0211 -62.4318 57.7917 61.8789 -178.5741 -58.3505 1.3765 -178.8375 -179.8052 -0.0192 178.7129 -1.5271 -0.0972 179.6628 179.8726 -0.1587 0.0965 -179.9348 0.1322 179.8397 -179.6263 0.0812 -179.9722 -0.0608 0.0592 179.9706 179.8666 -0.0495 0.1513</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <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="O"
                                 id="a1"
                                 x3="4.6871"
                                 y3="2.1472"
                                 z3="-0.6938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.0683"
                                 y3="-1.1998"
                                 z3="-0.9715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.2350"
                                 y3="0.0838"
                                 z3="-0.2915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.0265"
                                 y3="0.5122"
                                 z3="0.5479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.5776"
                                 y3="0.3398"
                                 z3="0.3971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6510"
                                 y3="0.1938"
                                 z3="-0.0517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.7750"
                                 y3="-0.1640"
                                 z3="-0.4173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.5556" y3="0.5613" z3="0.8180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.1192"
                                 y3="0.1111"
                                 z3="0.2647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9002"
                                 y3="0.1664"
                                 z3="0.1984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-8.3184"
                                 y3="-0.4424"
                                 z3="-0.5104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.0939"
                                 y3="0.5566"
                                 z3="1.0794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-9.6605"
                                 y3="-0.1422"
                                 z3="0.1580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.4217"
                                 y3="0.1004"
                                 z3="0.5252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-10.8201"
                                 y3="-0.7010"
                                 z3="-0.6525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.1529"
                                 y3="0.9174"
                                 z3="-0.3372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.9152"
                                 y3="-1.1542"
                                 z3="0.8833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.3775"
                                 y3="0.4799"
                                 z3="-0.8414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.1399"
                                 y3="-1.5917"
                                 z3="0.3789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.8709"
                                 y3="-0.7747"
                                 z3="-0.4835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.2109"
                                 y3="0.6119"
                                 z3="-1.2524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.1471"
                                 y3="-0.9862"
                                 z3="-0.5167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.0882"
                                 y3="1.5919"
                                 z3="0.7329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.0935"
                                 y3="0.0266"
                                 z3="1.5298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.6890"
                                 y3="1.4156"
                                 z3="0.5800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.5807"
                                 y3="-0.1515"
                                 z3="1.3779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.5623"
                                 y3="0.7078"
                                 z3="-1.0170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.6096"
                                 y3="-0.8810"
                                 z3="-0.2694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.7680"
                                 y3="0.3121"
                                 z3="-1.4054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.6682"
                                 y3="-1.2430"
                                 z3="-0.5828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.5449"
                                 y3="1.6424"
                                 z3="1.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.4533"
                                 y3="0.0722"
                                 z3="1.7945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.1103"
                                 y3="-0.3286"
                                 z3="1.2696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.2406"
                                 y3="1.1936"
                                 z3="0.3938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.0005"
                                 y3="0.6407"
                                 z3="-0.7859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.9099"
                                 y3="-0.9171"
                                 z3="0.0245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.3158"
                                 y3="-0.0183"
                                 z3="-1.5222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.2030"
                                 y3="-1.5277"
                                 z3="-0.6220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.9625"
                                 y3="0.1279"
                                 z3="2.0820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.1050"
                                 y3="1.6430"
                                 z3="1.2339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.6792"
                                 y3="-0.5766"
                                 z3="1.1641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.7860"
                                 y3="0.9409"
                                 z3="0.2689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.8464"
                                 y3="-0.2612"
                                 z3="-1.6547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-10.7390"
                                 y3="-1.7877"
                                 z3="-0.7556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-11.7704"
                                 y3="-0.4766"
                                 z3="-0.1582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.3546"
                                 y3="-1.8016"
                                 z3="1.5525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.9491"
                                 y3="1.1165"
                                 z3="-1.5124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.5194"
                                 y3="-2.5698"
                                 z3="0.6617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.3259"
                                 y3="2.5673"
                                 z3="-1.2949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.4362"
                                 y3="-0.5098"
                                 z3="-1.5501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,17,19,18,14,20,16,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:50OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s14;s16;s17;s2s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.543845 2.543446 12.793641 1.509407 14.089075 0.000000 15.766648 18.897678 7.634132 8.957690 6.415117 10.226056 5.079047 11.539598 3.898387 12.778202 2.519041 14.077657 1.521131 15.308223 0.000000 1.362550 3.658474 8.429344 7.245093 9.775247 5.855797 10.981568 4.753574 12.313279 3.380965 13.540863 2.525156 14.859502 1.394947 16.057875 0.000000 3.665858 3.658470 8.326978 7.146788 9.621937 5.802923 10.814455 4.685437 12.116536 3.362038 13.325811 2.506477 14.628781 1.394919 15.816565 2.416123 0.000000 2.378892 2.386865 9.636360 8.518123 11.025776 7.078509 12.176934 6.054317 13.546969 4.607134 14.728533 3.804916 16.081146 2.415941 17.239131 1.394729 2.789838 0.000000 4.152191 2.386607 9.547015 8.434752 10.890171 7.034895 12.026517 6.001052 13.368482 4.593316 14.531145 3.792626 15.868286 2.415951 17.014662 2.789722 1.394889 2.416012 0.000000 3.653862 1.361110 10.144117 9.048957 11.536278 7.596277 12.660811 6.584969 14.038068 5.104754 15.192958 4.298924 16.555928 2.789598 17.691961 2.415808 2.415973 1.394832 1.394842 0.000000 8.065208 11.427227 1.096722 2.157272 2.159342 2.858247 2.806069 4.298330 4.222227 5.331663 5.267701 6.722414 6.644941 7.853539 7.744902 8.419268 8.585676 9.598112 9.744458 10.205712 0.000000 8.439446 11.226650 1.096969 2.152747 2.153982 2.799846 2.755313 4.229204 4.194309 5.226384 5.199817 6.624036 6.602419 7.717058 7.679499 8.517389 8.184675 9.642245 9.349711 10.020287 1.760468 0.000000 6.946116 10.670195 2.153813 1.097171 2.806711 2.153097 4.242480 2.838848 5.265258 4.269084 6.670799 5.295854 7.789566 6.681804 9.133608 7.350755 7.524048 8.682341 8.829624 9.345903 2.482392 3.054402 0.000000 7.444318 10.536733 2.150216 1.097463 2.748064 2.147069 4.169049 2.794690 5.183173 4.212103 6.567477 5.233821 7.692192 6.592609 9.024710 7.535883 7.136815 8.808287 8.469495 9.222577 3.054799 2.514756 1.756486 0.000000 9.490472 13.114731 2.155764 2.811773 1.096908 4.265827 2.160819 5.319051 2.776150 6.717416 4.220626 7.846070 5.226915 9.205303 6.602230 9.897093 9.946684 11.196577 11.240524 11.813540 2.487650 3.057589 2.611249 3.093228 0.000000 9.770777 12.907975 2.157121 2.766466 1.096975 4.195894 2.156212 5.215664 2.784269 6.595024 4.197702 7.712976 5.224233 9.046201 6.584420 9.941181 9.561493 11.198487 10.862939 11.618620 3.062288 2.518222 3.109345 2.498191 1.761867 0.000000 5.452754 8.839019 2.838847 2.151988 4.272907 1.097209 5.319015 2.153692 6.707588 2.798967 7.857270 4.217292 9.213054 5.252387 10.360504 5.759303 6.089433 6.945761 7.221892 7.598348 2.660769 3.130675 2.484382 3.048737 4.481188 4.756204 0.000000 6.115974 8.712091 2.797151 2.148625 4.204712 1.097407 5.217022 2.149502 6.606392 2.759525 7.725027 4.195458 9.091055 5.187342 10.219270 6.036990 5.650378 7.141344 6.817708 7.484318 3.156232 2.551692 3.050590 2.502562 4.757873 4.360665 1.756539 0.000000 10.638754 13.925420 2.776506 4.225428 2.160284 5.294354 1.096842 6.707721 2.157632 7.835477 2.806214 9.206915 4.219261 10.373139 5.207393 10.989700 11.023563 12.159746 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4141970 0.0504814 0.0499942</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,17,19,18,14,20,16,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:50OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s14;s16;s17;s2s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 4.938685 0.000000 7.917367 11.515637 0.000000 6.805339 10.469836 1.545313 0.000000 9.270207 12.950102 1.545594 2.581732 0.000000 5.477130 9.000266 2.584976 1.545668 3.966310 0.000000 10.440095 14.052617 2.584383 3.966282 1.545317 5.168930 0.000000 4.505639 8.050850 3.966045 2.580798 5.162145 1.545391 6.512256 0.000000 11.791652 15.462893 3.966893 5.164114 2.582487 6.512947 1.545607 7.744095 0.000000 3.327312 6.539241 5.165867 3.962552 6.507588 2.581578 7.748727 1.544435 9.073710 0.000000 12.992042 16.601891 5.168378 6.513039 3.966614 7.752428 2.584121 9.078976 1.545332 10.331137 0.000000 2.842316 5.783239 6.509669 5.156458 7.736658 3.964972 9.074770 2.576492 10.317530 1.554299 11.646992 0.000000 14.337397 17.995554 6.514211 7.746974 5.165450 9.080526 3.967362 10.326601 2.582983 11.647455 1.545976 12.899160 0.000000 2.410233 4.265539 7.728895 6.481631 9.047041 5.145809 10.310185 3.935059 11.619418 2.564926 12.891040 1.517986 14.195600 0.000000 15.549264 19.152312 7.745611 9.074517 6.508047 10.329274 5.161466 11.646789 3.961910 12.907115 2.577365 14.216740 1.544091 15.465736 0.000000 1.411922 3.750409 8.355225 7.201380 9.734640 5.801004 10.928339 4.734556 12.290984 3.324831 13.507166 2.560947 14.857690 1.419788 16.081146 0.000000 3.691230 3.696757 8.526755 7.306740 9.824405 5.996852 11.072103 4.838926 12.364998 3.518147 13.627230 2.565924 14.918966 1.416181 16.183272 2.415100 0.000000 2.464542 2.475652 9.594054 8.506910 11.014755 7.057384 12.154639 6.071766 13.552894 4.597465 14.724537 3.871223 16.106395 2.479546 17.291754 1.415211 2.808360 0.000000 4.232217 2.404908 9.743250 8.595113 11.092237 7.219668 12.282721 6.153319 13.617554 4.740943 14.832807 3.875627 16.160017 2.481896 17.384372 2.820735 1.410921 2.453302 0.000000 3.744972 1.408598 10.221768 9.124555 11.632624 7.677604 12.779110 6.670602 14.166680 5.174358 15.343460 4.375784 16.715733 2.857961 17.905586 2.441243 2.429069 1.415373 1.411005 0.000000 7.733920 11.535505 1.110175 2.181165 2.181585 2.838394 2.810751 4.268959 4.263015 5.326436 5.290764 6.722570 6.705868 7.868450 7.832751 8.314015 8.779471 9.524212 9.936637 10.267278 0.000000 8.148516 11.352349 1.110364 2.179563 2.179054 2.791398 2.816368 4.242807 4.247721 5.248732 5.284650 6.667043 6.683600 7.767585 7.819328 8.439907 8.426963 9.595786 9.581317 10.111136 1.775888 0.000000 6.760381 10.785349 2.180713 1.110255 2.832865 2.181644 4.266483 2.804204 5.310966 4.266651 6.712273 5.279850 7.858255 6.683600 9.229071 7.318992 7.639728 8.681410 8.955207 9.411207 2.519982 3.095375 0.000000 7.287741 10.654847 2.179044 1.110435 2.786827 2.177628 4.239208 2.811033 5.250975 4.228690 6.668583 5.257651 7.790650 6.620774 9.175550 7.521554 7.287956 8.823275 8.619214 9.304255 3.095302 2.551807 1.775741 0.000000 9.263721 13.228476 2.181167 2.806775 1.110311 4.266723 2.180320 5.285138 2.823290 6.711837 4.260725 7.830627 5.298211 9.208168 6.697666 9.844326 10.086027 11.174359 11.388076 11.879295 2.543190 3.095548 2.603009 3.090259 0.000000 9.613949 13.068870 2.178288 2.811457 1.110356 4.236726 2.179548 5.269350 2.798223 6.652794 4.246451 7.788148 5.266917 9.125316 6.676073 9.952438 9.783933 11.235853 11.081287 11.745247 3.095256 2.527546 3.172693 2.557923 1.775778 0.000000 5.178733 8.978031 2.811745 2.182773 4.270412 1.109985 5.297181 2.181007 6.716881 2.840613 7.850389 4.275216 9.239945 5.314190 10.412753 5.703189 6.307975 6.920114 7.432211 7.692082 2.611498 3.094439 2.546824 3.095526 4.492032 4.786833 0.000000 5.850534 8.824433 2.818117 2.178565 4.240721 1.110280 5.281648 2.179695 6.671833 2.781914 7.818953 4.239395 9.185500 5.231465 10.370966 5.960923 5.873810 7.099660 7.023411 7.562920 3.182848 2.567080 3.095423 2.524218 4.787166 4.400060 1.775825 0.000000 10.313166 14.088345 2.826829 4.262026 2.180630 5.314304 1.110270 6.710970 2.180906 7.870806 2.811118 9.239716 4.258885 10.429254 5.279878 10.911030 11.284043 12.115796 12.454720 12.833571 2.597789 3.163571 4.448290 4.781491 2.526793 3.095551 5.208638 5.505289 0.000000 10.600788 13.906400 2.800505 4.248378 2.179789 5.264309 1.110343 6.677607 2.179656 7.794246 2.814959 9.181192 4.252355 10.330032 5.279224 10.979977 10.988705 12.141700 12.146346 12.678867 3.110478 2.575140 4.793609 4.446102 3.095519 2.544649 5.434723 5.141534 1.775792 0.000000 4.378773 8.416878 4.270572 2.839805 5.322311 2.181235 6.720847 1.110196 7.872752 2.180360 9.246779 2.797316 10.440268 4.229675 11.792722 4.864380 5.309901 6.265699 6.621581 7.019044 4.450541 4.791609 2.609294 3.185466 5.212010 5.513338 2.514588 3.095466 6.841108 7.056200 0.000000 5.226140 8.344682 4.233531 2.777779 5.235017 2.178747 6.656918 1.110996 7.769740 2.179313 9.164020 2.803505 10.327048 4.203274 11.697457 5.245110 4.865060 6.550597 6.244031 6.966631 4.781997 4.444738 3.074007 2.548826 5.394518 5.106478 3.094791 2.557156 7.027193 6.792403 1.776493 0.000000 12.053901 15.545929 4.245170 5.276762 2.811982 6.670498 2.179223 7.807501 1.110407 9.166778 2.179806 10.346398 2.805237 11.668309 4.247798 12.452116 12.318792 13.719457 13.593064 14.243929 4.787693 4.421337 5.499750 5.127517 3.156121 2.569679 7.046038 6.759175 3.095498 2.531242 7.998641 7.675777 0.000000 11.800005 15.707983 4.261499 5.284202 2.808811 6.708120 2.180745 7.832608 1.110360 9.229672 2.180052 10.394939 2.816949 11.753672 4.253154 12.389545 12.580388 13.695289 13.867364 14.380460 4.472447 4.788645 5.196502 5.415855 2.593549 3.110086 6.872576 7.039031 2.539970 3.095698 7.805238 7.879719 1.775820 0.000000 2.758242 6.432154 5.312051 4.282108 6.734049 2.822013 7.869501 2.185021 9.260487 1.107265 10.442138 2.179516 11.812787 2.813946 13.012832 3.078747 3.951784 4.310607 4.981344 5.118286 5.240510 5.432494 4.507340 4.792462 6.902514 7.049497 2.629766 3.098572 7.836303 7.936464 2.541908 3.098160 9.480535 9.395563 0.000000 3.972797 6.343112 5.281990 4.238847 6.663258 2.820584 7.814323 2.182213 9.171236 1.108982 10.368100 2.185401 11.711104 2.776313 12.925637 3.655501 3.331847 4.721024 4.470704 5.051431 5.526128 5.130075 4.788004 4.390630 7.038496 6.732726 3.192572 2.563734 7.999747 7.703104 3.097221 2.531443 9.206981 9.455013 1.779350 0.000000 12.897294 16.642537 5.301897 6.703193 4.259341 7.858145 2.820857 9.229021 2.181277 10.431055 1.110392 11.782746 2.180014 12.994474 2.801680 13.501258 13.808867 14.701464 14.985255 15.398590 5.189227 5.488970 6.832319 7.031205 4.448194 4.785811 7.799291 7.982019 2.591653 3.151335 9.338988 9.442392 3.096329 2.532066 10.425525 10.518270 0.000000 13.116723 16.474889 5.276516 6.687482 4.253585 7.813633 2.808238 9.197061 2.180952 10.363005 1.110367 11.728907 2.179579 12.904965 2.805354 13.545302 13.558672 14.709731 14.718562 15.257005 5.449057 5.156970 7.057798 6.803913 4.793381 4.448928 7.938597 7.722512 3.123901 2.582071 9.491794 9.263911 2.540902 3.096256 10.488437 10.282522 1.775796 0.000000 3.888276 6.231486 6.647851 5.225309 7.752726 4.228214 9.149439 2.775519 10.304095 2.180751 11.683011 1.107908 12.866905 2.153915 14.227516 3.437349 2.669001 4.618241 4.070466 4.859337 7.031149 6.777240 5.387159 5.090737 7.866122 7.647343 4.783227 4.433870 9.441614 9.241179 3.079194 2.542883 10.215793 10.393129 3.088912 2.548751 11.919542 11.755571 0.000000 2.587374 6.262918 6.691853 5.290986 7.843966 4.242807 9.219525 2.808242 10.413792 2.171674 11.773238 1.106753 12.989624 2.161627 14.332198 2.760191 3.376186 4.137540 4.578978 4.871767 6.822219 7.019817 5.181170 5.479269 7.782804 7.962940 4.429567 4.763957 9.321780 9.452540 2.572894 3.151647 10.496828 10.375228 2.496623 3.086796 11.858728 11.955061 1.783570 0.000000 14.547112 18.057399 6.680569 7.817009 5.279560 9.187041 4.248554 10.368124 2.810397 11.712713 2.177968 12.915770 1.109340 14.228133 2.181895 14.983663 14.872440 16.238459 16.130430 16.772266 7.044352 6.786155 7.983703 7.702782 5.481668 5.145036 9.474642 9.240283 4.786551 4.433378 10.530978 10.250793 2.575380 3.143808 11.978461 11.730421 3.093467 2.530977 12.790168 13.051007 0.000000 14.346869 18.208016 6.697936 7.826672 5.280416 9.221905 4.254921 10.392690 2.806932 11.769740 2.178477 12.960851 1.109325 14.305978 2.182031 14.940985 15.097393 16.228407 16.370997 16.898443 6.843689 7.039730 7.780822 7.899654 5.177920 5.434072 9.355992 9.455652 4.457047 4.786421 10.389364 10.407901 3.119242 2.584381 11.920821 11.934681 2.535998 3.093504 12.936647 12.958789 1.774487 0.000000 15.511220 19.231396 7.876666 9.250750 6.728185 10.450136 5.325274 11.803476 4.285110 13.028471 2.846638 14.367807 2.198146 15.593189 1.106558 16.118005 16.377970 17.314901 17.557097 17.995997 7.807190 8.002353 9.352865 9.479241 6.852156 7.066328 10.416650 10.537389 5.209787 5.510190 11.902596 11.954600 4.812801 4.471774 13.041703 13.088911 2.618158 3.172621 14.460741 14.440711 3.108269 2.546521 0.000000 15.692423 19.082109 7.856788 9.238185 6.723511 10.414138 5.315225 11.777200 4.284218 12.971599 2.841700 14.322294 2.198016 15.516330 1.106568 16.152445 16.164533 17.318716 17.326277 17.871192 7.979180 7.773179 9.519560 9.311059 7.082728 6.841960 10.518484 10.337890 5.490410 5.198587 12.023027 11.813216 4.475374 4.816973 13.089269 12.896426 3.158699 2.616608 14.324864 14.519696 2.549817 3.108374 1.785607 0.000000 16.489539 20.125658 8.675342 9.943494 7.362661 11.252597 6.101377 12.522820 4.781902 13.825250 3.541020 15.095343 2.205114 16.377593 1.105731 17.023359 17.087994 18.255522 18.312792 18.863398 8.806702 8.783946 10.051935 9.984647 7.480370 7.449526 11.375030 11.319521 6.272488 6.265839 12.637835 12.524267 4.933388 4.944773 13.965875 13.861699 3.820284 3.820167 15.064431 15.189254 2.528787 2.532471 1.787405 1.787427 0.000000 4.568707 4.568537 8.339019 7.095203 9.551355 5.908514 10.825445 4.742977 12.053962 3.644141 13.341719 2.757610 14.582456 2.163093 15.870986 3.408586 1.096455 3.904799 2.165709 3.419667 8.726256 8.196162 7.489179 6.914794 9.853177 9.391400 6.402226 5.713938 11.142364 10.712525 5.310801 4.525819 11.913553 12.298393 4.334385 3.325462 13.608875 13.250794 2.423477 3.669263 14.458464 14.783470 16.136804 15.833031 16.744325 0.000000 2.717187 2.740064 10.189935 9.166305 11.629221 7.711387 12.719087 6.810078 14.139171 5.369065 15.269814 4.747898 16.673340 3.471751 17.823772 2.187627 3.908269 1.099923 3.451247 2.188995 10.012980 10.225206 9.286278 9.579235 11.752276 11.933142 7.435919 7.802660 12.593776 12.730652 6.915496 7.395351 14.376680 14.254831 4.898971 5.562359 15.174520 15.274224 5.581960 4.859462 16.866899 16.774440 17.785208 17.867115 18.803299 5.004709 0.000000 5.325277 2.604195 10.448058 9.321105 11.770011 7.982212 12.946304 6.947129 14.260392 5.592479 15.465886 4.759440 16.776952 3.475611 17.994549 3.913732 2.194349 3.437506 1.093071 2.166827 10.709325 10.211319 9.746101 9.254826 12.121331 11.685625 8.273621 7.688432 13.177184 12.749400 7.488283 6.918765 14.174197 14.558213 5.925237 5.189677 15.669850 15.300666 4.773344 5.521401 16.694375 17.030160 18.212649 17.891820 18.913816 2.519277 4.345783 0.000000 0.989008 4.916026 8.631812 7.598693 9.998304 6.271038 11.109217 5.405860 12.478958 4.246887 13.633058 3.828163 14.997245 3.251845 16.171006 1.991694 4.403713 2.516581 4.693684 3.921515 8.351529 8.871171 7.520866 8.151923 9.969378 10.408981 5.850883 6.644464 10.904467 11.278400 5.232976 6.178696 12.800442 12.470978 3.553418 4.844707 13.473824 13.765495 4.863371 3.529699 15.258978 14.994022 16.078249 16.321608 17.125451 5.365610 2.342328 5.769055 0.000000 4.927500 0.989059 11.871499 10.860483 13.329590 9.370873 14.402382 8.462892 15.835789 6.943246 16.948954 6.236795 18.363980 4.737495 19.497706 3.940978 4.415851 2.538039 3.246088 1.990483 11.803421 11.746207 11.126365 11.132611 13.572450 13.521875 9.238120 9.250349 14.365479 14.284473 8.754896 8.860626 15.981733 16.053602 6.689403 6.833586 16.927907 16.844511 6.807925 6.600981 18.480494 18.554331 19.523472 19.446854 20.485774 5.372291 2.378447 3.575727 4.706964 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4177097 0.0496285 0.0494092</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 236 236 237 237 237 MxSgAt= 50 MxSgA2= 50.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 80710 LenC2= 11104 LenP2D= 34236.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 260 RedAO= T EigKep= 5.07D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 234 235 235 235 236 MxSgAt= 50 MxSgA2= 50.</array>
                     </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">0</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">-852.655918136682</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.832662094921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176743958239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.179663210291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.347001115370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.182887848654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003224638363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.196591944860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013704096206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.197027501526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000435556666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.197041833904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014332378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.197045696520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003862615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.197079178969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033482449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.197079370392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.197079367788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.197079473230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.197079478128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.197079478356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.197079478342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-853.197079478</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.498653308254e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.742344952950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.660813237927e+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">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=584753645.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224570 IEndB=      224570 NGot=   939524096 MDV=   363660112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660112 LenY=   363592071</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.63468115e-01 6.77327283e-01 -5.78101093e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024355132 0.023041131 0.002329193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024044939 -0.022345676 -0.002806046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004926562 -0.000596501 0.000167713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002932470 0.002335175 0.005261885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000308361 -0.001014657 -0.003242592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002594195 -0.002775904 -0.005470946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000112122 0.002336570 0.003795692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003809725 0.001208809 -0.000187113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000735829 -0.001849301 -0.002663013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004291919 0.001603284 -0.000473751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003612707 0.003457999 0.004093024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002086856 0.003436705 0.003800457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002518665 -0.001957857 -0.003320422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027636148 0.008001434 0.014656022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006129287 0.000494502 0.001591960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014280177 -0.019723915 0.000791873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008080884 -0.001146751 -0.005096966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003086783 0.002140950 -0.003235228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004753936 -0.019395799 0.006488617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016087341 0.006575783 0.006414545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000231548 0.003024331 -0.007950367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000442813 -0.008242791 -0.002845361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000846732 0.008381130 0.002706390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001084915 -0.002969367 0.008350507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001228606 0.007939113 0.002433148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000100215 -0.002894671 0.007715755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001337889 0.002978259 -0.008173242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000595424 -0.008428341 -0.002864927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000188833 0.002715065 -0.007872941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000947365 -0.008072854 -0.002175787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000500888 0.008199724 0.002670793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000612071 -0.002940466 0.008429765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230886 -0.002484534 0.008095086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001095919 0.008087705 0.001900533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001622219 0.002998066 -0.006355492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001170118 -0.007456257 -0.001281373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000524276 0.002357071 -0.008006024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000405765 -0.008055467 -0.001661083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002058294 -0.004606472 0.005238316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001400779 0.006586805 -0.002339050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000847691 -0.001839464 0.007951135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000251577 0.007963013 0.002179529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000655983 0.002055307 -0.006968087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035493 -0.007256700 -0.001590614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008183652 0.000192128 0.001317978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004060607 -0.001297945 0.003778922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005401310 0.005745316 -0.006101529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004793445 -0.004120102 -0.000564478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006158995 0.010868640 -0.009069750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010671145 0.006747776 -0.009842657</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027636148</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007046151</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <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">-853.211332268431</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211344903688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012635257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211344605279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000298409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211344986952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000381673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211344989379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211344992123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211344992128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211344992157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-853.211344992</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.486154315068e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.713343249666e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.647162659317e+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">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=584753645.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224570 IEndB=      224570 NGot=   939524096 MDV=   363660112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660112 LenY=   363592071</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="260">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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="260">-18.794650 -18.792485 -9.968666 -9.967995 -9.911556 -9.904084 -9.903507 -9.895819 -9.886887 -9.883395 -9.880467 -9.880320 -9.880181 -9.879955 -9.879716 -9.879509 -9.879305 -9.879217 -9.878695 -9.875519 -0.971473 -0.968882 -0.774941 -0.726429 -0.718356 -0.705591 -0.688106 -0.674748 -0.665677 -0.639507 -0.609865 -0.580912 -0.574478 -0.547167 -0.526271 -0.509969 -0.507872 -0.502005 -0.500580 -0.496869 -0.480880 -0.430793 -0.423589 -0.416217 -0.408375 -0.395037 -0.384302 -0.377195 -0.374919 -0.370650 -0.366575 -0.355539 -0.354234 -0.346289 -0.338992 -0.336802 -0.330842 -0.325353 -0.318219 -0.317134 -0.308434 -0.302771 -0.297586 -0.294204 -0.285247 -0.281288 -0.277098 -0.273333 -0.272224 -0.269939 -0.267450 -0.265769 -0.265388 -0.260756 -0.244673 -0.210696 -0.182688 -0.032207 -0.017314 0.022195 0.035492 0.077576 0.089293 0.091043 0.092911 0.095569 0.101845 0.110450 0.112561 0.118920 0.125315 0.136454 0.141803 0.147977 0.148825 0.152989 0.154248 0.156550 0.160805 0.165150 0.168206 0.172086 0.176342 0.179299 0.182039 0.183578 0.189112 0.191623 0.192663 0.195719 0.197863 0.201923 0.204124 0.205325 0.211664 0.218524 0.224289 0.229307 0.235009 0.239251 0.242392 0.246018 0.251147 0.254684 0.262346 0.267978 0.282330 0.283033 0.287767 0.289967 0.296981 0.305170 0.309035 0.312555 0.313156 0.314433 0.321533 0.328899 0.330008 0.336516 0.342615 0.350574 0.355313 0.357660 0.366237 0.369044 0.377349 0.383401 0.386677 0.387502 0.394223 0.398713 0.406860 0.419089 0.420689 0.423338 0.428469 0.439093 0.442950 0.461137 0.465129 0.469690 0.478429 0.488025 0.489871 0.496814 0.506341 0.518974 0.523431 0.526390 0.533959 0.546351 0.554771 0.560453 0.574242 0.585394 0.588811 0.620653 0.626320 0.641346 0.679721 0.687381 0.699720 0.715662 0.733439 0.738933 0.754922 0.773774 0.839115 0.842352 0.860484 0.863813 0.874136 0.894951 0.909393 0.932658 0.940272 0.953304 0.960609 0.971215 0.973859 0.977689 0.989562 0.996946 1.010054 1.013479 1.021403 1.030514 1.032893 1.041433 1.066954 1.077351 1.087515 1.094994 1.102427 1.118642 1.128426 1.143696 1.147034 1.154628 1.161051 1.178060 1.179755 1.184102 1.187921 1.191225 1.197244 1.209005 1.242561 1.254898 1.287646 1.320960 1.375043 1.393718 1.425100 1.456213 1.514852 1.576968 1.697619 1.744874 22.315352 22.493861 22.523286 22.545570 22.576377 22.586448 22.601396 22.624585 22.644588 22.659747 22.672171 22.684748 22.688020 22.696327 22.698728 22.700150 22.703958 22.784558 41.506523 41.531591</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">29.116947 29.117025 15.957437 15.956110 15.953659 15.954424 15.955302 15.954611 15.956997 15.958936 15.958716 15.958162 15.957973 15.958106 15.958156 15.958067 15.958677 15.957402 15.957841 15.957735 2.566665 2.592508 1.589420 1.319117 1.358431 1.403941 1.438081 1.698183 1.473999 1.480171 1.491062 1.550159 1.552663 1.577016 1.576186 1.373994 1.115266 1.208244 1.300042 1.580492 1.678837 1.266344 0.838030 1.038474 1.136109 0.996433 1.187490 1.042860 1.004895 1.170830 1.126948 1.177867 1.086450 1.320327 1.796485 1.316617 1.601065 1.375333 1.426201 1.348302 1.481376 1.195133 1.670666 1.546074 1.122194 1.228151 1.427339 1.099893 1.262306 1.175510 1.067620 1.016173 1.057088 1.514148 1.584885 1.522418 1.692922 1.496408 1.745205 1.396799 1.528904 1.765375 0.992577 0.941553 0.998076 1.022395 1.392808 1.328711 1.159781 1.041559 1.041710 1.172945 1.196902 1.229848 0.991877 1.224342 1.017454 1.043383 1.398754 1.135404 1.618841 1.404608 1.306374 1.863949 0.995951 1.137677 1.408708 1.157155 1.213592 1.238623 1.425972 1.204421 1.260927 1.141051 1.345071 1.201201 1.306570 1.404009 1.311896 1.542098 1.338286 1.446545 1.309795 1.453047 1.425033 1.348063 1.338064 1.300423 1.417254 1.442954 1.440912 1.324909 1.488932 1.037978 1.097655 1.043558 1.377459 1.469322 1.770716 1.568851 1.480648 1.744984 1.643249 1.768595 1.706154 1.560353 1.730526 1.846941 1.620248 1.634605 1.745285 2.372253 1.714448 2.128847 1.767436 1.692389 2.151361 2.243341 2.096479 1.655110 2.191900 2.131459 2.001814 2.497840 1.745063 1.778655 2.623381 2.714727 1.941472 2.242805 2.132277 2.326468 1.401155 1.259120 2.188119 2.719670 2.151312 2.042771 2.043153 2.575207 2.071561 2.459049 2.524998 2.445516 2.236558 2.430563 2.375042 2.428409 2.330194 2.887162 3.128222 2.965987 2.924984 2.717431 3.017400 2.887172 3.027479 2.994786 3.083015 3.112965 2.374639 2.967441 3.096359 3.064529 3.072539 2.465625 3.034680 2.964741 3.037538 2.735756 2.503046 2.882574 2.575583 2.714507 2.701245 2.632430 2.696043 2.582654 2.900178 2.562319 2.688283 2.564312 2.574770 2.572992 2.558351 2.574886 2.567774 2.591284 2.701080 2.665758 2.811746 2.711678 2.865505 2.778284 2.887216 2.821950 2.829831 2.850631 5.018982 5.120896 57.406784 57.417020 57.408667 57.416600 57.416469 57.408022 57.413928 57.409345 57.403483 57.397138 57.390041 57.384880 57.395340 57.378528 57.369119 57.373595 57.380975 57.383993 105.846334 105.844660</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.486154315068D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2967.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T19:54:08.000+02:00</scalar>
               </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="50">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 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.411250 -0.410123 -0.395852 -0.392066 -0.393486 -0.395509 -0.395038 -0.380449 -0.386457 -0.394394 -0.359735 -0.549541 -0.371346 0.393648 -0.701775 0.164033 -0.362514 -0.645298 -0.399609 0.331339 0.201296 0.194707 0.198376 0.191653 0.200000 0.197509 0.199282 0.192451 0.199232 0.197062 0.201575 0.193000 0.194847 0.195996 0.222582 0.207729 0.191504 0.192751 0.202216 0.232284 0.200628 0.200716 0.211704 0.211828 0.217165 0.249232 0.203201 0.249335 0.355029 0.350530</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">1.13231 0.85944 0.94747 0.90200 1.19443 1.09552 1.16355 0.43370 0.33897 0.37201 1.13231 0.85944 0.94891 0.89921 1.08491 1.21119 1.15640 0.33911 0.43757 0.36608 1.17431 0.81421 0.72347 0.61885 0.85950 0.90844 0.88283 0.05040 0.20036 0.15392 1.17431 0.81421 0.72364 0.61827 0.85959 0.90777 0.88318 0.05031 0.19967 0.15372 1.17431 0.81421 0.72357 0.61847 0.85965 0.90881 0.88217 0.05076 0.20023 0.15198 1.17431 0.81421 0.72343 0.61998 0.85853 0.90757 0.88466 0.05119 0.20105 0.15612 1.17431 0.81421 0.72358 0.61842 0.85953 0.90918 0.88193 0.04962 0.19922 0.15230 1.17431 0.81421 0.72356 0.62001 0.86024 0.90676 0.88465 0.04501 0.18953 0.15171 1.17431 0.81422 0.72389 0.61756 0.85985 0.90930 0.88163 0.04864 0.19352 0.14951 1.17432 0.81419 0.72517 0.62197 0.84710 0.90973 0.89205 0.04239 0.20263 0.16202 1.17432 0.81423 0.72488 0.61168 0.85890 0.90917 0.88090 0.04000 0.19238 0.14706 1.17426 0.81416 0.72085 0.68648 0.85237 0.92979 0.89294 0.06360 0.22705 0.17268 1.17431 0.81428 0.72450 0.60686 0.85351 0.91180 0.88313 0.05241 0.19015 0.14567 1.17433 0.81396 0.74967 0.39578 0.88519 0.86989 0.84667 -0.05419 -0.04709 -0.03330 1.17427 0.81436 0.72499 0.68401 0.88790 0.91240 0.89797 0.17639 0.22740 0.19724 1.17446 0.81384 0.77063 0.37069 0.87942 0.77382 0.87114 0.04334 0.07162 0.07627 1.17441 0.81403 0.75304 0.54468 0.88232 0.86436 0.85908 0.12238 0.12741 0.23090 1.17423 0.81414 0.73231 0.54830 0.89090 0.88747 0.88684 0.19353 0.19892 0.24518 1.17431 0.81415 0.74517 0.53966 0.89291 0.89150 0.85473 0.12577 0.19368 0.15517 1.17448 0.81402 0.77550 0.32234 0.76493 0.88739 0.86990 0.02862 0.01787 0.03253 0.51401 0.29137 0.51388 0.29399 0.51403 0.29096 0.51393 0.29479 0.51395 0.29260 0.51389 0.29434 0.51395 0.28897 0.51390 0.29319 0.51385 0.29385 0.51379 0.29513 0.51383 0.28979 0.51394 0.29843 0.51366 0.29762 0.51371 0.29679 0.51321 0.25941 0.51405 0.28319 0.51355 0.29884 0.51356 0.29910 0.51410 0.28629 0.51082 0.26547 0.51420 0.29112 0.51420 0.29115 0.51097 0.27945 0.51096 0.27946 0.51145 0.27391 0.51630 0.24587 0.51158 0.28053 0.51127 0.23967 0.48567 0.16153 0.48615 0.16344</matrix>
                     </module>
                  </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="50">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 39 40 41 42 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.439386 -0.435124 -0.386294 -0.384666 -0.384158 -0.391043 -0.382292 -0.369991 -0.372417 -0.391570 -0.353525 -0.534170 -0.356615 0.399094 -0.696915 0.154759 -0.372613 -0.571829 -0.387069 0.312430 0.194622 0.192127 0.195009 0.191277 0.193453 0.191768 0.197079 0.192916 0.192301 0.191076 0.196383 0.187637 0.188715 0.189501 0.227375 0.202768 0.187614 0.187336 0.199611 0.223712 0.194677 0.194646 0.209578 0.209580 0.214647 0.237831 0.207893 0.249056 0.352799 0.350408</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.71275642e-01 6.26236677e-01 -7.14605930e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6895 1.5917 -1.8163</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5116</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.9484 -123.5368 -118.4328</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.5621 -17.5850 -8.1837</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.0243 -2.5641 2.5398 13.5621 -17.5850 -8.1837</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">230.2918 8.4108 -13.7123 40.8828 116.0193 -135.7670 98.1442 7.1732 -3.6088 -40.5953</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-27357.2257 -606.9804 -584.9132 809.3915 -1329.3268 49.9381 -21.4811 -159.2490 -17.4576 -4658.6221 -4316.5354 -178.3107 -299.4178 -25.3669 30.9321</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-853.211345</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.88E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.526E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.0180672,-1.9063814,1.8883141,10.0831247,-13.0740127,-6.0843981</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C18H30O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2712756 0.6262367 -0.7146059</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.41303745"
                        y3="1.98652364"
                        z3="-0.96705452">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011064 -0.000015390 -0.000017128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004446 -0.000012947 -0.000003737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001234 0.000001880 0.000001163</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a10 a12" order="S"/>
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                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
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                  <bond atomRefs2="a18 a20" order="S"/>
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                  <bond atomRefs2="a19 a20" order="S"/>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090458</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:degfreedom">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H30O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
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                      id="zmat"
                      spinMultiplicity="1">
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                  <atom elementType="C"
                        id="a10"
                        x3="1.92256"
                        y3="0.14036"
                        z3="0.24133"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-8.36438"
                        y3="-0.33432"
                        z3="-0.58696"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.11892"
                        y3="0.57498"
                        z3="1.13332"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-9.72063"
                        y3="-0.15581"
                        z3="0.13328"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.46479"
                        y3="0.14054"
                        z3="0.58178"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-10.92863"
                        y3="-0.53652"
                        z3="-0.74991"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.09047"
                        y3="0.84831"
                        z3="-0.47812"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.14458"
                        y3="-0.99901"
                        z3="1.07662"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.33327"
                        y3="0.44255"
                        z3="-1.0200"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.38311"
                        y3="-1.43405"
                        z3="0.55944"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.97434"
                        y3="-0.70427"
                        z3="-0.49357"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.18839"
                        y3="0.57911"
                        z3="-1.19277"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.13047"
                        y3="-1.06134"
                        z3="-0.51501"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.07354"
                        y3="1.49552"
                        z3="0.87305"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.07081"
                        y3="-0.12122"
                        z3="1.60749"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.66689"
                        y3="1.31414"
                        z3="0.74155"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.61138"
                        y3="-0.33419"
                        z3="1.39984"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.58432"
                        y3="0.62842"
                        z3="-1.00223"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.57948"
                        y3="-0.97597"
                        z3="-0.24102"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.77781"
                        y3="0.45181"
                        z3="-1.35772"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.69229"
                        y3="-1.2078"
                        z3="-0.73176"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.52837"
                        y3="1.62445"
                        z3="1.02089"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.45972"
                        y3="0.05724"
                        z3="1.85459"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.16533"
                        y3="-0.55398"
                        z3="1.22013"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-7.24881"
                        y3="1.1100"
                        z3="0.60554"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.03386"
                        y3="0.60698"
                        z3="-0.75663"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.96293"
                        y3="-0.95729"
                        z3="0.08843"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-8.35901"
                        y3="0.2786"
                        z3="-1.51285"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-8.26143"
                        y3="-1.39038"
                        z3="-0.91416"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.98425"
                        y3="0.14667"
                        z3="2.14617"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.09174"
                        y3="1.67664"
                        z3="1.23582"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-9.72612"
                        y3="-0.7726"
                        z3="1.05533"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-9.82064"
                        y3="0.89808"
                        z3="0.46482"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-10.96617"
                        y3="0.09013"
                        z3="-1.66116"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-10.86533"
                        y3="-1.5929"
                        z3="-1.07325"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-11.88456"
                        y3="-0.40515"
                        z3="-0.20993"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.68617"
                        y3="-1.56085"
                        z3="1.89906"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.79424"
                        y3="1.01182"
                        z3="-1.84052"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.89659"
                        y3="-2.31456"
                        z3="0.95421"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.94035"
                        y3="2.43377"
                        z3="-1.67419"/>
                  <atom elementType="H"
                        id="a50"
                        x3="8.54531"
                        y3="-0.59253"
                        z3="-1.71078"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a50" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,17,19,18,14,20,16,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:50OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s14;s16;s17;s2s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19990.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000090458-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//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">000090458</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">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 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 /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000184 0.000060 0.056353 0.024262</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.966120e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <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:double" dictRef="cc:nucrepener">1364.3537868415</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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>
                     </module>
                  </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="O"
                                 id="a1"
                                 x3="4.413037"
                                 y3="1.986524"
                                 z3="-0.967055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.211845"
                                 y3="-1.169346"
                                 z3="-0.979806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.219237"
                                 y3="0.010673"
                                 z3="-0.239659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.010903"
                                 y3="0.412742"
                                 z3="0.635706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.580735"
                                 y3="0.245379"
                                 z3="0.453233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.645349"
                                 y3="0.110567"
                                 z3="-0.022352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.792381"
                                 y3="-0.14615"
                                 z3="-0.422337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.558185"
                                 y3="0.527447"
                                 z3="0.852834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-7.150586"
                                 y3="0.050352"
                                 z3="0.288697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.922555"
                                 y3="0.140361"
                                 z3="0.241327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-8.364379"
                                 y3="-0.334323"
                                 z3="-0.586963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.118923"
                                 y3="0.574983"
                                 z3="1.133322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-9.720633"
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                                 y3="1.011825"
                                 z3="-1.840524">
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                                 y3="2.433773"
                                 z3="-1.674192">
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                           </atom>
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                                 id="a50"
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                                 y3="-0.592525"
                                 z3="-1.710777">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,17,19,18,14,20,16,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:50OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s14;s16;s17;s2s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.844326 10.086028 11.174359 11.388076 11.879295 2.543190 3.095548 2.603009 3.090259 0.000000 9.613949 13.068870 2.178288 2.811457 1.110356 4.236726 2.179547 5.269351 2.798222 6.652795 4.246451 7.788148 5.266917 9.125317 6.676073 9.952438 9.783933 11.235852 11.081287 11.745247 3.095256 2.527546 3.172693 2.557923 1.775777 0.000000 5.178732 8.978031 2.811746 2.182773 4.270413 1.109986 5.297181 2.181008 6.716881 2.840613 7.850390 4.275217 9.239945 5.314190 10.412754 5.703188 6.307975 6.920114 7.432210 7.692082 2.611498 3.094439 2.546824 3.095526 4.492032 4.786833 0.000000 5.850534 8.824433 2.818117 2.178565 4.240722 1.110280 5.281648 2.179695 6.671834 2.781914 7.818953 4.239395 9.185501 5.231465 10.370967 5.960922 5.873810 7.099659 7.023410 7.562920 3.182848 2.567081 3.095423 2.524219 4.787166 4.400060 1.775825 0.000000 10.313165 14.088344 2.826828 4.262026 2.180629 5.314303 1.110269 6.710970 2.180906 7.870806 2.811119 9.239715 4.258885 10.429254 5.279879 10.911029 11.284042 12.115795 12.454719 12.833571 2.597788 3.163570 4.448289 4.781490 2.526793 3.095550 5.208637 5.505289 0.000000 10.600787 13.906400 2.800504 4.248378 2.179789 5.264309 1.110343 6.677607 2.179656 7.794246 2.814959 9.181192 4.252355 10.330032 5.279224 10.979977 10.988705 12.141699 12.146346 12.678867 3.110478 2.575140 4.793608 4.446102 3.095519 2.544649 5.434722 5.141534 1.775791 0.000000 4.378773 8.416878 4.270572 2.839804 5.322311 2.181235 6.720846 1.110196 7.872752 2.180360 9.246779 2.797317 10.440268 4.229675 11.792721 4.864380 5.309901 6.265699 6.621581 7.019045 4.450541 4.791609 2.609294 3.185465 5.212010 5.513337 2.514587 3.095466 6.841107 7.056199 0.000000 5.226140 8.344682 4.233531 2.777778 5.235017 2.178747 6.656918 1.110995 7.769740 2.179314 9.164020 2.803505 10.327048 4.203274 11.697457 5.245109 4.865060 6.550596 6.244030 6.966631 4.781997 4.444738 3.074007 2.548826 5.394517 5.106478 3.094790 2.557156 7.027192 6.792403 1.776492 0.000000 12.053901 15.545929 4.245170 5.276762 2.811981 6.670498 2.179223 7.807501 1.110407 9.166778 2.179806 10.346398 2.805238 11.668309 4.247798 12.452115 12.318792 13.719457 13.593063 14.243929 4.787693 4.421337 5.499749 5.127517 3.156121 2.569679 7.046038 6.759175 3.095498 2.531242 7.998640 7.675776 0.000000 11.800005 15.707983 4.261500 5.284202 2.808811 6.708120 2.180746 7.832609 1.110361 9.229673 2.180053 10.394940 2.816950 11.753673 4.253154 12.389545 12.580388 13.695289 13.867364 14.380460 4.472448 4.788645 5.196502 5.415855 2.593549 3.110085 6.872577 7.039031 2.539971 3.095698 7.805238 7.879719 1.775820 0.000000 2.758242 6.432155 5.312051 4.282108 6.734049 2.822013 7.869500 2.185021 9.260487 1.107265 10.442138 2.179516 11.812787 2.813946 13.012832 3.078747 3.951784 4.310606 4.981345 5.118287 5.240510 5.432494 4.507339 4.792462 6.902514 7.049497 2.629766 3.098572 7.836303 7.936464 2.541908 3.098160 9.480534 9.395563 0.000000 3.972797 6.343111 5.281991 4.238847 6.663259 2.820584 7.814323 2.182213 9.171237 1.108982 10.368101 2.185401 11.711105 2.776313 12.925638 3.655501 3.331846 4.721023 4.470703 5.051431 5.526129 5.130075 4.788004 4.390630 7.038496 6.732726 3.192572 2.563734 7.999746 7.703104 3.097221 2.531443 9.206981 9.455014 1.779350 0.000000 12.897294 16.642537 5.301897 6.703194 4.259341 7.858145 2.820857 9.229021 2.181277 10.431055 1.110392 11.782746 2.180014 12.994475 2.801679 13.501258 13.808867 14.701464 14.985255 15.398590 5.189227 5.488970 6.832319 7.031205 4.448195 4.785810 7.799291 7.982019 2.591654 3.151335 9.338988 9.442392 3.096329 2.532066 10.425525 10.518270 0.000000 13.116722 16.474889 5.276515 6.687483 4.253585 7.813633 2.808239 9.197061 2.180951 10.363005 1.110367 11.728907 2.179579 12.904965 2.805355 13.545302 13.558672 14.709730 14.718561 15.257005 5.449057 5.156970 7.057798 6.803912 4.793381 4.448928 7.938597 7.722512 3.123901 2.582071 9.491793 9.263911 2.540903 3.096256 10.488437 10.282522 1.775796 0.000000 3.888276 6.231486 6.647852 5.225309 7.752727 4.228214 9.149439 2.775519 10.304095 2.180751 11.683011 1.107907 12.866906 2.153914 14.227517 3.437349 2.669001 4.618240 4.070465 4.859337 7.031149 6.777240 5.387160 5.090737 7.866123 7.647344 4.783227 4.433870 9.441614 9.241179 3.079194 2.542884 10.215793 10.393130 3.088912 2.548750 11.919542 11.755571 0.000000 2.587374 6.262918 6.691853 5.290986 7.843966 4.242807 9.219524 2.808242 10.413792 2.171674 11.773238 1.106753 12.989624 2.161628 14.332198 2.760191 3.376186 4.137540 4.578978 4.871767 6.822219 7.019817 5.181169 5.479268 7.782804 7.962940 4.429566 4.763956 9.321779 9.452539 2.572894 3.151646 10.496827 10.375228 2.496623 3.086796 11.858728 11.955060 1.783569 0.000000 14.547112 18.057399 6.680569 7.817010 5.279560 9.187041 4.248555 10.368124 2.810397 11.712713 2.177967 12.915770 1.109340 14.228133 2.181896 14.983663 14.872440 16.238459 16.130429 16.772266 7.044352 6.786155 7.983703 7.702782 5.481668 5.145036 9.474642 9.240283 4.786551 4.433378 10.530977 10.250793 2.575380 3.143808 11.978461 11.730421 3.093467 2.530978 12.790168 13.051006 0.000000 14.346869 18.208016 6.697936 7.826673 5.280416 9.221906 4.254922 10.392691 2.806932 11.769741 2.178477 12.960852 1.109325 14.305979 2.182031 14.940985 15.097394 16.228407 16.370997 16.898443 6.843690 7.039731 7.780822 7.899654 5.177920 5.434072 9.355992 9.455653 4.457048 4.786421 10.389364 10.407902 3.119242 2.584381 11.920821 11.934681 2.535998 3.093505 12.936648 12.958789 1.774487 0.000000 15.511220 19.231396 7.876666 9.250751 6.728185 10.450136 5.325275 11.803476 4.285110 13.028472 2.846639 14.367808 2.198147 15.593189 1.106559 16.118005 16.377971 17.314901 17.557097 17.995997 7.807190 8.002354 9.352865 9.479241 6.852157 7.066328 10.416650 10.537390 5.209788 5.510190 11.902596 11.954601 4.812802 4.471774 13.041703 13.088912 2.618158 3.172622 14.460741 14.440711 3.108270 2.546521 0.000000 15.692423 19.082109 7.856788 9.238185 6.723511 10.414138 5.315225 11.777200 4.284218 12.971600 2.841700 14.322294 2.198016 15.516330 1.106568 16.152445 16.164534 17.318716 17.326277 17.871192 7.979180 7.773179 9.519560 9.311058 7.082728 6.841960 10.518484 10.337890 5.490410 5.198588 12.023026 11.813217 4.475374 4.816973 13.089269 12.896426 3.158699 2.616608 14.324865 14.519695 2.549817 3.108374 1.785607 0.000000 16.489539 20.125657 8.675342 9.943494 7.362661 11.252597 6.101377 12.522820 4.781902 13.825250 3.541020 15.095343 2.205114 16.377593 1.105730 17.023359 17.087994 18.255522 18.312792 18.863398 8.806702 8.783946 10.051935 9.984647 7.480370 7.449526 11.375031 11.319521 6.272489 6.265839 12.637835 12.524267 4.933388 4.944773 13.965875 13.861700 3.820284 3.820168 15.064432 15.189254 2.528787 2.532471 1.787406 1.787427 0.000000 4.568708 4.568537 8.339019 7.095203 9.551355 5.908514 10.825445 4.742977 12.053962 3.644141 13.341719 2.757609 14.582457 2.163093 15.870986 3.408587 1.096455 3.904799 2.165709 3.419667 8.726256 8.196162 7.489179 6.914794 9.853177 9.391400 6.402226 5.713938 11.142363 10.712525 5.310801 4.525819 11.913553 12.298393 4.334385 3.325462 13.608875 13.250794 2.423476 3.669263 14.458464 14.783470 16.136804 15.833031 16.744325 0.000000 2.717188 2.740064 10.189935 9.166305 11.629222 7.711387 12.719087 6.810078 14.139171 5.369065 15.269814 4.747898 16.673340 3.471751 17.823772 2.187627 3.908269 1.099923 3.451247 2.188995 10.012980 10.225206 9.286278 9.579235 11.752276 11.933142 7.435919 7.802659 12.593776 12.730652 6.915496 7.395351 14.376680 14.254831 4.898971 5.562359 15.174520 15.274224 5.581960 4.859463 16.866899 16.774441 17.785208 17.867115 18.803299 5.004709 0.000000 5.325277 2.604195 10.448058 9.321104 11.770011 7.982211 12.946304 6.947129 14.260392 5.592479 15.465886 4.759440 16.776952 3.475611 17.994549 3.913732 2.194349 3.437506 1.093071 2.166827 10.709325 10.211319 9.746101 9.254826 12.121331 11.685625 8.273621 7.688432 13.177183 12.749399 7.488283 6.918765 14.174197 14.558213 5.925237 5.189677 15.669850 15.300666 4.773344 5.521401 16.694375 17.030160 18.212650 17.891820 18.913816 2.519277 4.345783 0.000000 0.989007 4.916025 8.631813 7.598693 9.998305 6.271038 11.109217 5.405860 12.478959 4.246887 13.633059 3.828164 14.997246 3.251845 16.171007 1.991693 4.403713 2.516580 4.693684 3.921514 8.351529 8.871171 7.520867 8.151923 9.969379 10.408981 5.850883 6.644464 10.904467 11.278400 5.232977 6.178696 12.800442 12.470979 3.553419 4.844707 13.473824 13.765495 4.863370 3.529699 15.258978 14.994023 16.078249 16.321608 17.125451 5.365610 2.342328 5.769055 0.000000 4.927501 0.989059 11.871500 10.860483 13.329590 9.370873 14.402382 8.462892 15.835789 6.943246 16.948955 6.236795 18.363981 4.737496 19.497706 3.940979 4.415851 2.538040 3.246089 1.990483 11.803421 11.746207 11.126365 11.132612 13.572451 13.521875 9.238120 9.250349 14.365479 14.284473 8.754896 8.860626 15.981733 16.053603 6.689403 6.833586 16.927908 16.844511 6.807925 6.600981 18.480494 18.554332 19.523473 19.446854 20.485775 5.372291 2.378447 3.575727 4.706964 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H30O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.724096"
                                 y3="2.169351"
                                 z3="0.200839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="8.516645"
                                 y3="-0.535063"
                                 z3="-1.440299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.912163"
                                 y3="0.114691"
                                 z3="-0.187273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.703136"
                                 y3="0.005894"
                                 z3="0.768976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.273274"
                                 y3="-0.038948"
                                 z3="0.528713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.338107"
                                 y3="0.083755"
                                 z3="0.04806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-5.485591"
                                 y3="0.078993"
                                 z3="-0.422276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.866149"
                                 y3="-0.01225"
                                 z3="1.011795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-6.843487"
                                 y3="-0.116741"
                                 z3="0.28956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.22982"
                                 y3="-0.031143"
                                 z3="0.287002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-8.057938"
                                 y3="0.007124"
                                 z3="-0.657971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.426943"
                                 y3="-0.120596"
                                 z3="1.274292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-9.413919"
                                 y3="-0.208775"
                                 z3="0.052481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.772006"
                                 y3="-0.210947"
                                 z3="0.576493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-10.622564"
                                 y3="-0.077638"
                                 z3="-0.899463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.399219"
                                 y3="0.940778"
                                 z3="0.032495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.449488"
                                 y3="-1.443707"
                                 z3="0.412517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.641274"
                                 y3="0.87021"
                                 z3="-0.642148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.687214"
                                 y3="-1.552085"
                                 z3="-0.256054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="7.280003"
                                 y3="-0.384991"
                                 z3="-0.782771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.880082"
                                 y3="1.093024"
                                 z3="-0.711034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.825488"
                                 y3="-0.662155"
                                 z3="-0.975883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.763657"
                                 y3="0.811514"
                                 z3="1.53054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.764218"
                                 y3="-0.952469"
                                 z3="1.326539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.357345"
                                 y3="0.728421"
                                 z3="1.326752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.30518"
                                 y3="-1.023464"
                                 z3="1.041159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.27594"
                                 y3="1.032493"
                                 z3="-0.524741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.274367"
                                 y3="-0.734717"
                                 z3="-0.699444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.469729"
                                 y3="1.073511"
                                 z3="-0.915612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.387567"
                                 y3="-0.671435"
                                 z3="-1.234748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.838487"
                                 y3="0.841212"
                                 z3="1.721281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.766638"
                                 y3="-0.93137"
                                 z3="1.627933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.859537"
                                 y3="-1.11469"
                                 z3="0.776226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.939652"
                                 y3="0.628144"
                                 z3="1.107362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.342168"
                                 y3="0.882915"
                                 z3="-0.327744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.268036"
                                 y3="-0.892993"
                                 z3="-0.409844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-8.051251"
                                 y3="1.00959"
                                 z3="-1.135451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.957043"
                                 y3="-0.729354"
                                 z3="-1.482796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.291303"
                                 y3="-1.009467"
                                 z3="1.921569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.401929"
                                 y3="0.770648"
                                 z3="1.930005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-9.420732"
                                 y3="-1.212577"
                                 z3="0.524679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-9.51188"
                                 y3="0.5236"
                                 z3="0.879905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-10.658753"
                                 y3="0.929122"
                                 z3="-1.357281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-10.561325"
                                 y3="-0.816308"
                                 z3="-1.721114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-11.578293"
                                 y3="-0.241722"
                                 z3="-0.368146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.989864"
                                 y3="-2.348283"
                                 z3="0.82809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.103463"
                                 y3="1.780167"
                                 z3="-1.052258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.198895"
                                 y3="-2.5110"
                                 z3="-0.372103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.252378"
                                 y3="2.916176"
                                 z3="-0.175066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="8.851333"
                                 y3="0.33542"
                                 z3="-1.769661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a50" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,17,19,18,14,20,16,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:50OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s14;s16;s17;s2s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4177093 0.0496285 0.0494092</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 80710 LenC2= 11104 LenP2D= 34236.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 260 RedAO= T EigKep= 5.07D-04 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 235 236 236 236 236 MxSgAt= 50 MxSgA2= 50.</array>
                     </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">0</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">-852.703403369948</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.858880276776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155476906828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.188617684746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.329737407970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.195495097814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006877413068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.210563208781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015068110967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211110601750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000547392969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211129129161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018527411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211133990332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004861171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211307965182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173974850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211308012293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211308139241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211308226539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211308232637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211308232901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211308232910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.211308232906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-853.211308233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.486156199963e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.713343456473e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.647162741402e+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">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=584754085.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      225010 IEndB=      225010 NGot=   939524096 MDV=   363659672</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363659672 LenY=   363591631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33930 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523332 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=584543755.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.93D+02 7.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.12D+02 2.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.98D-01 5.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">149 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.17D-04 1.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 8.91D-09 6.90D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.38D-13 4.30D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 3.46D-16 2.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 668 with 153 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 205.94 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">277.575 -5.710 184.217 -24.149 -6.049 156.035</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">363.610 -19.764 363.311 -61.726 -10.882 267.284</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3304.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T20:08:04.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.79464 -18.79248 -9.96867 -9.96799 -9.91155 -9.90409 -9.90351 -9.89582 -9.88689 -9.88339 -9.88046 -9.88031 -9.88018 -9.87995 -9.87972 -9.87951 -9.87931 -9.87922 -9.87870 -9.87551 -0.97147 -0.96888 -0.77494 -0.72643 -0.71836 -0.70559 -0.68810 -0.67475 -0.66568 -0.63951 -0.60986 -0.58091 -0.57448 -0.54717 -0.52627 -0.50997 -0.50787 -0.50200 -0.50058 -0.49687 -0.48088 -0.43080 -0.42359 -0.41622 -0.40837 -0.39503 -0.38430 -0.37719 -0.37492 -0.37065 -0.36657 -0.35554 -0.35423 -0.34629 -0.33899 -0.33680 -0.33084 -0.32535 -0.31822 -0.31713 -0.30843 -0.30277 -0.29759 -0.29420 -0.28525 -0.28129 -0.27710 -0.27333 -0.27223 -0.26994 -0.26745 -0.26577 -0.26539 -0.26076 -0.24467 -0.21069 -0.18269</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.03221 -0.01731 0.02220 0.03549 0.07757 0.08929 0.09104 0.09291 0.09557 0.10184 0.11045 0.11255 0.11892 0.12531 0.13645 0.14180 0.14798 0.14882 0.15299 0.15425 0.15655 0.16080 0.16514 0.16821 0.17208 0.17634 0.17930 0.18204 0.18358 0.18911 0.19162 0.19266 0.19572 0.19787 0.20192 0.20413 0.20533 0.21166 0.21852 0.22430 0.22931 0.23500 0.23925 0.24239 0.24603 0.25114 0.25469 0.26235 0.26797 0.28232 0.28303 0.28775 0.28996 0.29697 0.30517 0.30903 0.31256 0.31316 0.31444 0.32154 0.32891 0.33001 0.33652 0.34262 0.35058 0.35531 0.35767 0.36624 0.36905 0.37734 0.38340 0.38669 0.38750 0.39423 0.39872 0.40687 0.41908 0.42067 0.42333 0.42846 0.43908 0.44294 0.46115 0.46513 0.46969 0.47842 0.48803 0.48986 0.49681 0.50634 0.51897 0.52343 0.52638 0.53395 0.54636 0.55478 0.56046 0.57425 0.58540 0.58882 0.62062 0.62632 0.64135 0.67976 0.68739 0.69972 0.71568 0.73341 0.73893 0.75490 0.77379 0.83911 0.84235 0.86049 0.86381 0.87415 0.89492 0.90939 0.93265 0.94028 0.95331 0.96061 0.97122 0.97386 0.97768 0.98956 0.99694 1.01006 1.01348 1.02141 1.03051 1.03290 1.04143 1.06695 1.07733 1.08752 1.09499 1.10241 1.11864 1.12841 1.14369 1.14702 1.15463 1.16105 1.17806 1.17976 1.18410 1.18792 1.19123 1.19725 1.20901 1.24255 1.25490 1.28764 1.32096 1.37504 1.39372 1.42510 1.45622 1.51485 1.57697 1.69762 1.74487 22.31535 22.49387 22.52329 22.54557 22.57638 22.58645 22.60140 22.62459 22.64459 22.65975 22.67218 22.68475 22.68802 22.69633 22.69873 22.70015 22.70396 22.78456 41.50653 41.53160</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <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="50">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 39 40 41 42 43 44 45 46 47 48 49 50</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.439431 -0.435127 -0.386271 -0.384712 -0.384170 -0.391073 -0.382259 -0.369979 -0.372382 -0.391501 -0.353519 -0.534194 -0.356521 0.398870 -0.696920 0.155164 -0.372655 -0.571916 -0.387078 0.312436 0.194626 0.192121 0.195016 0.191291 0.193446 0.191769 0.197096 0.192926 0.192294 0.191060 0.196381 0.187643 0.188704 0.189481 0.227332 0.202766 0.187603 0.187321 0.199613 0.223716 0.194653 0.194622 0.209570 0.209572 0.214641 0.237841 0.207888 0.249060 0.352783 0.350402</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.086647 -0.084725 0.000476 0.001595 0.001045 -0.001051 0.001096 0.014045 0.005802 0.038598 0.021406 -0.110866 0.032753 0.398870 -0.063136 0.155164 -0.134814 -0.364029 -0.138018 0.312436</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.72511976e-01 9.04498792e-01 -2.89870419e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.77575346e+02 -5.71000988e+00 1.84217375e+02 -2.41487079e+01 -6.04916611e+00 1.56034810e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.9728 -3.1118 -0.0017 0.0005 0.0011 4.7271 13.0048 16.8060 18.8807</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="144">10.4761 16.5468 18.7969 30.1393 46.2479 56.0658 57.7026 87.8005 92.4014 96.5204 123.6158 127.1240 129.3010 149.1032 151.2220 154.3670 202.9626 220.9655 226.1790 256.7220 288.0225 292.6455 315.7702 320.4732 330.8455 358.4838 393.3521 419.7689 450.6577 472.0196 484.8157 491.6465 523.7652 549.5715 610.7216 708.5826 718.2756 720.6122 724.5878 726.3215 736.5002 754.9135 775.7162 785.0663 793.0883 820.8114 829.4566 879.1719 886.8601 930.0574 944.9723 947.6791 979.2679 981.7533 984.8525 1015.8679 1021.4267 1025.1508 1047.2631 1061.9702 1067.9419 1074.5675 1079.9984 1080.5647 1084.3306 1098.5771 1122.7805 1134.8443 1154.3720 1179.9769 1180.4103 1198.5370 1201.8354 1219.0919 1225.4210 1229.9380 1249.5083 1256.1176 1268.7611 1276.4652 1280.7401 1281.3543 1285.0038 1289.9708 1293.6649 1295.5970 1298.9941 1305.2122 1311.9124 1326.2490 1340.1787 1349.5856 1352.3408 1355.3976 1355.5498 1386.4901 1400.8538 1423.3563 1458.5748 1458.7923 1461.5848 1462.3046 1464.8555 1465.1260 1469.0878 1473.7852 1475.6983 1478.6265 1483.1266 1486.7641 1488.3282 1517.4067 1606.6302 1631.0078 2947.0054 2947.6352 2948.3339 2949.9638 2950.4108 2953.5087 2958.1650 2962.9700 2967.3418 2970.4245 2972.5486 2980.7063 2981.5732 2983.4348 2987.2416 2992.9089 3000.9431 3011.1763 3021.0207 3027.7286 3034.3503 3041.4972 3055.3269 3067.0859 3069.3088 3095.9716 3129.9173 3177.8021 3582.2061 3585.0032</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">3.1876 2.2030 4.5355 3.6739 4.6100 3.3387 1.6024 3.9191 2.3759 1.8697 4.0692 2.0786 2.1623 2.4302 2.1562 2.5995 3.7550 5.5438 1.1360 3.7421 2.7896 3.3507 1.1282 4.4976 1.2683 2.9904 3.9229 3.0817 2.8243 3.4935 3.7671 2.9987 4.7425 6.1724 3.6422 2.8744 1.0589 1.0681 2.4250 1.4242 1.1346 1.1546 2.5389 1.2144 2.2791 1.5099 1.2584 1.2607 1.9004 1.3322 1.3896 3.1226 3.0246 3.5361 1.6057 4.1706 2.4235 1.2967 3.2886 1.7637 2.7867 2.5284 2.1276 2.2134 2.4280 1.6215 2.8681 1.4586 1.1980 1.3647 1.8550 1.3845 1.4496 2.0673 1.4142 1.3409 1.3451 1.3187 1.2927 1.0194 1.2219 1.2892 1.1118 1.1177 1.1765 1.2453 2.0795 1.3471 1.2408 1.3958 1.4517 1.5465 1.7171 1.6272 1.6594 1.2172 6.1052 3.1630 1.0764 1.0737 1.0815 1.0703 1.0873 1.0794 1.0873 1.0845 1.0436 1.0878 1.0922 1.0963 1.0947 2.9689 6.7182 6.8640 1.0588 1.0586 1.0588 1.0592 1.0593 1.0595 1.0592 1.0586 1.0586 1.0365 1.0605 1.0924 1.0715 1.0916 1.0963 1.0993 1.1018 1.1032 1.1030 1.1025 1.1045 1.1045 1.1045 1.1007 1.0993 1.0911 1.0899 1.0950 1.0660 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="144">0.0002 0.0004 0.0009 0.0020 0.0058 0.0062 0.0031 0.0178 0.0120 0.0103 0.0366 0.0198 0.0213 0.0318 0.0291 0.0365 0.0911 0.1595 0.0342 0.1453 0.1363 0.1691 0.0663 0.2722 0.0818 0.2264 0.3576 0.3199 0.3379 0.4586 0.5217 0.4271 0.7665 1.0984 0.8004 0.8503 0.3219 0.3268 0.7502 0.4427 0.3626 0.3877 0.9001 0.4410 0.8446 0.5994 0.5101 0.5741 0.8807 0.6789 0.7311 1.6523 1.7089 2.0081 0.9176 2.5359 1.4897 0.8029 2.1250 1.1720 1.8725 1.7201 1.4621 1.5227 1.6820 1.1530 2.1303 1.1068 0.9406 1.1195 1.5229 1.1718 1.2337 1.8102 1.2512 1.1951 1.2373 1.2259 1.2261 0.9786 1.1809 1.2471 1.0817 1.0958 1.1601 1.2316 2.0674 1.3521 1.2583 1.4465 1.5363 1.6596 1.8502 1.7612 1.7966 1.3786 7.0589 3.7756 1.3492 1.3462 1.3612 1.3484 1.3746 1.3652 1.3826 1.3878 1.3390 1.4012 1.4155 1.4278 1.4287 4.0277 10.2172 10.7583 5.4180 5.4193 5.4227 5.4306 5.4332 5.4454 5.4612 5.4757 5.4916 5.3884 5.5209 5.7186 5.6120 5.7248 5.7640 5.8016 5.8460 5.8937 5.9310 5.9550 5.9917 6.0201 6.0746 6.1006 6.1014 6.1617 6.2908 6.5153 8.0597 8.0728</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="144">0.3693 0.1035 0.1068 0.1964 0.4129 0.0676 0.0183 0.4756 0.1051 0.1259 0.5352 0.0712 0.0456 0.0406 0.0428 0.0824 0.0304 0.0187 0.0017 0.4935 4.5085 7.2146 150.1656 7.2079 89.3874 9.7102 1.0699 4.7171 24.1295 4.3723 16.7518 1.6777 6.3809 10.3437 10.8691 5.4460 17.3992 0.4656 3.6425 9.5438 0.8468 3.7150 1.2159 0.1253 25.5995 48.5911 5.6342 0.0913 5.0663 1.0524 0.1884 37.6455 0.6131 0.1977 1.1839 0.2908 4.4943 0.1043 1.2444 34.9467 1.6632 3.3122 0.8407 0.1482 1.1412 195.5457 22.0565 159.3148 49.1057 2.0364 0.6586 20.3613 7.7717 32.0703 1.3343 1.0005 3.4689 1.1262 3.1424 0.2582 1.3173 0.7105 1.2203 1.8252 1.4068 3.2029 17.3971 0.4166 36.9860 0.6881 0.6825 0.4658 0.4430 0.2363 0.0664 11.1624 3.8041 26.3042 0.1931 0.0394 1.0887 0.0072 2.5764 0.4194 1.1299 1.2811 12.1158 1.3984 0.9657 5.1184 41.2818 87.2981 76.4982 56.4292 3.3738 0.0050 1.6603 0.5429 1.3562 5.1063 0.7246 108.3223 190.6478 37.7300 16.5478 5.6258 53.5516 15.0518 6.1634 3.1261 1.7138 1.0881 6.4757 1.2116 1.2334 237.8232 99.2548 100.3801 56.1596 19.6006 13.0091 5.6937 25.0054 34.5209</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="50">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15-18(16)20/h13-15,19-20H,2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,11,9,7,5,3,4,6,8,10,12,17,19,18,14,20,16,2,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3/rA:50OOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s14;s14;s16;s17;s2s18s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s17;s18;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
