<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235500</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.20885"
                        y3="0.83379"
                        z3="0.77174"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.96156"
                        y3="-0.9490"
                        z3="-2.04543"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.74255"
                        y3="0.14409"
                        z3="0.19447"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.96613"
                        y3="-0.33544"
                        z3="0.94313"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.79255"
                        y3="0.8479"
                        z3="0.40101"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.63563"
                        y3="-0.3705"
                        z3="0.1304"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.10306"
                        y3="1.00021"
                        z3="0.21384"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.39193"
                        y3="0.88119"
                        z3="-0.61082"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.33812"
                        y3="-0.20842"
                        z3="-0.0094"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.8741"
                        y3="0.61239"
                        z3="-0.63398"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.11869"
                        y3="2.20055"
                        z3="0.4518"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.78955"
                        y3="2.14056"
                        z3="-0.30758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.27411"
                        y3="-1.53725"
                        z3="0.57225"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.78277"
                        y3="-1.64317"
                        z3="0.77728"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.62655"
                        y3="-1.56585"
                        z3="-0.16031"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.60848"
                        y3="-0.01985"
                        z3="-0.90169"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.30448"
                        y3="2.10756"
                        z3="-0.76963"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.72562"
                        y3="-0.11987"
                        z3="2.4463"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.67968"
                        y3="1.5110"
                        z3="-1.1497"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.27398"
                        y3="-1.89301"
                        z3="-0.64604"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.13999"
                        y3="-0.77565"
                        z3="-1.17646"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.7015"
                        y3="0.04401"
                        z3="1.46109"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.87386"
                        y3="-0.56606"
                        z3="-0.26022"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.99928"
                        y3="-2.06601"
                        z3="-0.24492"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.90709"
                        y3="-0.54045"
                        z3="-0.94186"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.35895"
                        y3="1.20933"
                        z3="1.28182"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.09956"
                        y3="0.55628"
                        z3="-1.6431"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.21416"
                        y3="1.41876"
                        z3="-1.29428"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.77541"
                        y3="2.98746"
                        z3="0.03057"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.95836"
                        y3="2.49826"
                        z3="1.50851"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.25906"
                        y3="3.10683"
                        z3="-0.20671"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.98053"
                        y3="2.01449"
                        z3="-1.39095"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.45188"
                        y3="-1.48157"
                        z3="1.66425"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.2509"
                        y3="-2.49697"
                        z3="0.40089"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.18294"
                        y3="-2.5072"
                        z3="1.12075"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.66231"
                        y3="-1.59335"
                        z3="1.45731"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.47319"
                        y3="-1.8047"
                        z3="-1.22889"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.25876"
                        y3="-2.3817"
                        z3="0.24228"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.45683"
                        y3="-0.54136"
                        z3="-1.87441"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.93468"
                        y3="2.79987"
                        z3="-1.54097"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.37017"
                        y3="2.68724"
                        z3="0.1664"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.29074"
                        y3="-1.00647"
                        z3="2.91926"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.66667"
                        y3="0.10326"
                        z3="2.9671"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.04188"
                        y3="0.71653"
                        z3="2.63434"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.48762"
                        y3="1.96391"
                        z3="-0.54186"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.93089"
                        y3="1.72026"
                        z3="-2.20097"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.41921"
                        y3="-2.03342"
                        z3="-1.34279"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.84009"
                        y3="-2.84861"
                        z3="-0.69295"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.25098"
                        y3="-0.79699"
                        z3="1.89554"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.80909"
                        y3="0.20555"
                        z3="2.07724"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.33331"
                        y3="0.93521"
                        z3="1.57292"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.27726"
                        y3="-2.44938"
                        z3="-1.23512"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.06285"
                        y3="-2.56055"
                        z3="0.05096"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.78676"
                        y3="-2.38867"
                        z3="0.45198"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
               </bondArray>
               <formula concise="C21H30O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</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/C21H30O3/c1-12(22)14-4-5-15-13-6-11-21-18(24-21)17(23)8-10-20(21,3)16(13)7-9-19(14,15)2/h13-16,18H,4-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,18,19,17,12,13,20,15,14,11,23,7,16,8,6,21,10,9,4,5,3,2,1/CRV:12.3,17.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s7;s8;s1s5;s5;s7s11;s6;s4;s9s13;s9;s8;s4;s16s17;s14;s2s10s20;s9;s3s16;s23;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s24;s24;s24;/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-16403.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=000235500.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000235500</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 12 12 12 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="54">15.9949146 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 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="54">0 0 0 0 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="54">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 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="58">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 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 22 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 10 21 23 5 6 14 18 10 11 7 13 25 8 12 26 9 17 27 15 16 22 21 28 12 29 30 31 32 15 33 34 20 35 36 37 38 19 23 39 19 40 41 42 43 44 45 46 21 47 48 49 50 51 24 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.4641 1.4619 1.2084 1.2107 1.5418 1.5595 1.5507 1.5375 1.5154 1.5121 1.5593 1.5441 1.1191 1.5347 1.5392 1.1179 1.5634 1.5369 1.121 1.54 1.5638 1.5356 1.5138 1.0963 1.532 1.1081 1.1095 1.1069 1.1073 1.5384 1.1078 1.1073 1.5263 1.1065 1.1129 1.1056 1.1079 1.5524 1.5202 1.1141 1.5465 1.1005 1.1029 1.0949 1.0985 1.0966 1.1079 1.1009 1.5099 1.1117 1.1117 1.0945 1.0964 1.0981 1.5053 1.0976 1.0996 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="118">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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">5 5 5 6 6 14 1 1 4 4 10 4 4 4 7 7 13 6 6 6 8 8 12 7 7 7 9 9 17 8 8 8 15 15 16 1 1 5 5 21 5 5 5 12 12 29 7 7 7 11 11 31 6 6 6 15 15 33 4 4 4 20 20 35 9 9 9 13 13 37 9 9 9 19 19 23 8 8 8 19 19 40 4 4 4 42 42 43 16 16 16 17 17 45 14 14 14 21 21 47 2 2 10 9 9 9 49 49 50 3 3 16 23 23 23 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">6 14 18 14 18 18 4 11 10 11 11 7 13 25 13 25 25 8 12 26 12 26 26 9 17 27 17 27 27 15 16 22 16 22 22 21 28 21 28 28 12 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 20 35 36 35 36 36 13 37 38 37 38 38 19 23 39 23 39 39 19 40 41 40 41 41 42 43 44 43 44 44 17 45 46 45 46 46 21 47 48 47 48 48 10 20 20 49 50 51 50 51 51 16 24 24 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">106.937 109.1097 108.6631 112.0003 112.2849 107.7696 114.9664 115.5456 120.2263 115.8428 118.6879 110.8862 111.7482 107.2056 111.7042 107.4388 107.5994 107.5122 111.0033 108.9046 111.2506 109.6089 108.5285 110.8306 119.4913 107.3526 103.6822 108.0643 106.9168 107.2758 100.8425 113.392 115.1958 110.3689 109.5319 116.3103 113.3736 120.8381 121.2271 113.8352 109.5713 111.0007 109.6599 110.7051 110.9308 104.9004 111.3605 109.7514 110.3113 109.661 109.8656 105.7365 113.3132 109.7951 109.3476 109.2239 109.0887 105.7954 114.0338 109.8676 108.2468 109.6406 108.832 105.8857 110.0693 110.4393 110.476 110.0173 110.0188 105.7404 104.3187 113.0843 109.339 112.5533 109.1689 108.2728 104.2164 112.0188 111.5339 111.6695 110.9995 106.5124 111.772 110.9778 111.8479 107.4548 107.2114 107.334 107.4787 110.4217 110.5149 110.8523 111.3622 106.248 113.0199 110.9586 110.118 108.3179 109.2214 104.8646 120.5752 122.4404 116.8659 111.876 111.7004 111.5348 107.3829 107.1163 106.9472 123.0231 121.3934 115.5742 111.0986 112.3302 111.0015 107.5393 106.7269 107.8961</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="199">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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="199">6 6 6 14 14 14 18 18 18 5 5 5 14 14 14 18 18 18 5 5 5 6 6 6 18 18 18 5 5 5 6 6 6 14 14 14 4 4 11 11 1 1 1 4 4 4 10 10 10 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 17 17 17 27 27 27 7 7 7 9 9 9 27 27 27 8 8 8 16 16 16 22 22 22 8 8 8 15 15 15 22 22 22 8 8 8 15 15 15 16 16 16 1 1 5 5 28 28 5 5 5 29 29 29 30 30 30 6 6 6 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 9 9 9 23 23 23 39 39 39 9 9 19 19 39 39 8 8 8 40 40 40 41 41 41 14 14 47 47 48 48 3 3 3 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="199">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="199">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="199">1 10 11 1 10 11 1 10 11 7 13 25 7 13 25 7 13 25 20 35 36 20 35 36 20 35 36 42 43 44 42 43 44 42 43 44 21 28 21 28 12 29 30 12 29 30 12 29 30 8 12 26 8 12 26 8 12 26 15 33 34 15 33 34 15 33 34 9 17 27 9 17 27 9 17 27 11 31 32 11 31 32 11 31 32 15 16 22 15 16 22 15 16 22 19 40 41 19 40 41 19 40 41 13 37 38 13 37 38 13 37 38 19 23 39 19 23 39 19 23 39 49 50 51 49 50 51 49 50 51 2 20 2 20 2 20 7 31 32 7 31 32 7 31 32 9 37 38 9 37 38 9 37 38 21 47 48 21 47 48 21 47 48 17 45 46 17 45 46 17 45 46 3 24 3 24 3 24 16 45 46 16 45 46 16 45 46 2 10 2 10 2 10 52 53 54 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="199">-164.1123 -97.1459 56.946 -42.7837 24.1826 178.2746 74.4705 141.4369 -64.4712 -55.5341 179.1291 61.4635 -175.0152 59.6479 -58.0176 63.5647 -61.7722 -179.4378 -53.9302 -177.4659 67.3463 64.267 -59.2687 -174.4565 -171.7485 64.7158 -50.472 -170.4144 -50.4765 69.3591 71.5037 -168.5583 -48.7228 -52.3084 67.6296 -172.5349 1.4601 157.2913 -151.908 3.9233 164.699 42.1234 -73.3206 -56.5983 -179.1739 65.382 97.9118 -24.6638 -140.1079 179.8518 57.9642 -61.4608 -54.7867 -176.6743 63.9007 62.9974 -58.8902 -178.3152 177.2497 54.8274 -60.8303 52.3664 -70.0559 174.2864 -65.3213 172.2564 56.5987 62.4422 -177.1643 -55.3637 -175.8243 -55.4307 66.3698 -55.7913 64.6022 -173.5972 -56.4414 -178.0615 65.8233 -176.1208 62.259 -53.8561 63.2084 -58.4117 -174.5269 -65.322 173.7811 56.7971 165.2782 44.3813 -72.6027 52.049 -68.8479 174.1681 -159.0275 80.0858 -39.2001 -35.099 -155.9857 84.7284 78.9562 -41.9305 -161.2164 58.8648 -62.8084 -179.436 170.2126 48.5395 -68.0881 -65.1203 173.2065 56.5789 -36.2469 -158.868 80.4151 -151.3515 86.0274 -34.6895 83.5457 -39.0755 -159.7924 -172.3403 -51.924 67.6999 -51.959 68.4573 -171.9188 75.8872 -163.6965 -44.0725 -115.4855 68.3759 176.6207 0.482 19.1249 -157.0137 54.066 175.7387 -68.4556 176.8173 -61.51 54.2956 -67.1503 54.5224 170.3281 -54.4461 67.4778 -176.4169 68.2929 -169.7832 -53.678 -176.5107 -54.5867 61.5185 58.1374 -63.7614 -179.4112 -178.2042 59.897 -55.7528 -62.8139 175.2873 59.6375 15.5479 -105.4805 137.2553 138.5158 17.4875 -99.7768 -101.2322 137.7395 20.4753 107.0109 -74.0862 -10.901 168.002 -131.6684 47.2346 12.0114 132.7687 -109.1657 133.1312 -106.1116 11.954 -108.1761 12.5812 130.6467 154.8573 -29.0821 -81.7722 94.2884 31.9067 -152.0326 102.6542 -136.8363 -15.9374 -76.2683 44.2413 165.1401</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="199">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|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">324</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 20910 NPrTT= 104790 LenC2= 18608 LenP2D= 59005.</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= 300 RedAO= T EigKep= 6.92D-04 NBF= 300</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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 12 out of a maximum of 324</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="156">0.00110 0.00188 0.00273 0.00292 0.00467 0.00500 0.00524 0.00565 0.00624 0.00675 0.00770 0.00892 0.01426 0.01447 0.01823 0.02084 0.02268 0.02417 0.02555 0.02655 0.02904 0.03181 0.03302 0.03494 0.03619 0.03709 0.03796 0.03998 0.04121 0.04290 0.04523 0.04575 0.04653 0.04709 0.04784 0.04809 0.04860 0.04924 0.05016 0.05131 0.05254 0.05257 0.05327 0.05392 0.05470 0.05523 0.05530 0.05603 0.05634 0.05722 0.05865 0.06028 0.06487 0.06900 0.07106 0.07154 0.07318 0.07416 0.07473 0.07539 0.07785 0.08028 0.08211 0.08257 0.08393 0.08596 0.08768 0.09571 0.09827 0.10209 0.10922 0.11206 0.11894 0.12300 0.13205 0.13519 0.13893 0.14263 0.14674 0.15747 0.15814 0.15865 0.15986 0.16001 0.16022 0.16052 0.16083 0.16135 0.16369 0.16559 0.17324 0.18017 0.19040 0.19325 0.19512 0.21116 0.21442 0.21866 0.24202 0.24871 0.25018 0.25331 0.25837 0.26138 0.26242 0.26650 0.26737 0.26992 0.27236 0.27762 0.28040 0.28423 0.28473 0.28605 0.28980 0.29024 0.29105 0.29335 0.30046 0.30347 0.30783 0.31114 0.31549 0.31639 0.31734 0.31929 0.32183 0.32323 0.32418 0.32520 0.32677 0.32794 0.32820 0.32833 0.32884 0.32893 0.32896 0.32939 0.32996 0.33099 0.33370 0.33555 0.33604 0.33700 0.33764 0.33839 0.33899 0.33969 0.34092 0.34119 0.34153 0.34240 0.34341 0.35355 0.85129 1.00026</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.78858776D-08.</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">0.00057879 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000272 0.00000271</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="375">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 R51 R52 R53 R54 R55 R56 R57 R58 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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199</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">0.000062 0.000010 0.003948 0.000579</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">-1.955310e-07</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="58">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 R51 R52 R53 R54 R55 R56 R57 R58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 22 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">5 10 21 23 5 6 14 18 10 11 7 13 25 8 12 26 9 17 27 15 16 22 21 28 12 29 30 31 32 15 33 34 20 35 36 37 38 19 23 39 19 40 41 42 43 44 45 46 21 47 48 49 50 51 24 52 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="58">1.5079 1.5249 1.2629 1.2623 1.5464 1.5777 1.5614 1.5548 1.513 1.52 1.5687 1.5534 1.115 1.5427 1.5498 1.11 1.5657 1.5468 1.1156 1.5482 1.5868 1.5523 1.504 1.0982 1.5489 1.1051 1.1065 1.1058 1.1105 1.5538 1.1066 1.1066 1.5421 1.1055 1.1052 1.111 1.1082 1.5649 1.5304 1.1097 1.5657 1.1043 1.1068 1.1047 1.1052 1.1029 1.1036 1.1046 1.5265 1.1095 1.1062 1.1053 1.1032 1.1028 1.5246 1.1082 1.105 1.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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="118">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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">5 5 5 6 6 14 1 1 4 4 10 4 4 4 7 7 13 6 6 6 8 8 12 7 7 7 9 9 17 8 8 8 15 15 16 1 1 5 5 21 5 5 5 12 12 29 7 7 7 11 11 31 6 6 6 15 15 33 4 4 4 20 20 35 9 9 9 13 13 37 9 9 9 19 19 23 8 8 8 19 19 40 4 4 4 42 42 43 16 16 16 17 17 45 14 14 14 21 21 47 2 2 10 9 9 9 49 49 50 3 3 16 23 23 23 52 52 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">6 14 18 14 18 18 4 11 10 11 11 7 13 25 13 25 25 8 12 26 12 26 26 9 17 27 17 27 27 15 16 22 16 22 22 21 28 21 28 28 12 29 30 29 30 30 11 31 32 31 32 32 15 33 34 33 34 34 20 35 36 35 36 36 13 37 38 37 38 38 19 23 39 23 39 39 19 40 41 40 41 41 42 43 44 43 44 44 17 45 46 45 46 46 21 47 48 47 48 48 10 20 20 49 50 51 50 51 51 16 24 24 52 53 54 53 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="118">106.1915 108.774 109.2682 113.1536 112.6153 106.764 114.8006 116.6839 119.3016 116.2829 117.3514 112.1107 113.3921 106.7496 111.7363 105.4062 106.8397 108.5204 111.3361 109.116 111.5522 108.6155 107.6384 113.5873 119.3114 106.4012 104.033 105.7279 106.8844 107.9163 98.9161 113.1197 115.9136 110.6222 109.9308 117.811 113.2862 121.1547 119.3646 114.1381 108.7138 109.9505 109.9489 111.0483 110.1696 107.0015 112.0964 109.7348 109.1724 109.5808 109.2936 106.8186 113.1511 109.8725 109.6155 109.2766 108.3714 106.3149 114.9349 109.4587 107.1769 109.3955 108.7869 106.7579 111.1467 109.204 111.2511 109.1096 108.8757 107.1501 103.9252 114.4498 106.3941 113.7242 110.2033 107.8807 103.9371 112.3423 110.6032 111.9521 110.986 107.087 110.6165 109.8013 113.0818 107.585 107.6552 107.9076 106.5656 109.3668 110.2813 111.8134 111.5699 107.255 114.6677 111.2497 110.9335 105.9541 108.1174 105.3838 119.7764 122.0942 117.9647 110.4198 111.9409 112.0585 107.4318 106.7675 107.9713 121.9364 121.0333 117.0297 109.1997 111.3484 110.4928 106.7113 108.7178 110.2583</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="198">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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="198">6 6 6 14 14 14 18 18 18 5 5 5 14 14 14 18 18 18 5 5 5 6 6 6 18 18 18 5 5 5 6 6 6 14 14 14 4 4 11 11 1 1 1 4 4 4 10 10 10 4 4 4 13 13 13 25 25 25 4 4 4 7 7 7 25 25 25 6 6 6 12 12 12 26 26 26 6 6 6 8 8 8 26 26 26 7 7 7 17 17 17 27 27 27 7 7 7 9 9 9 27 27 27 8 8 8 16 16 16 22 22 22 8 8 8 15 15 15 22 22 22 8 8 8 15 15 15 16 16 16 1 1 5 5 28 28 5 5 5 29 29 29 30 30 30 6 6 6 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 9 9 9 23 23 23 39 39 39 9 9 19 19 39 39 8 8 8 40 40 40 41 41 41 14 14 47 47 48 48 3 3 3 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="198">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="198">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="198">1 10 11 1 10 11 1 10 11 7 13 25 7 13 25 7 13 25 20 35 36 20 35 36 20 35 36 42 43 44 42 43 44 42 43 44 21 28 21 28 12 29 30 12 29 30 12 29 30 8 12 26 8 12 26 8 12 26 15 33 34 15 33 34 15 33 34 9 17 27 9 17 27 9 17 27 11 31 32 11 31 32 11 31 32 15 16 22 15 16 22 15 16 22 19 40 41 19 40 41 19 40 41 13 37 38 13 37 38 13 37 38 19 23 39 19 23 39 19 23 39 49 50 51 49 50 51 49 50 51 2 20 2 20 2 20 7 31 32 7 31 32 7 31 32 9 37 38 9 37 38 9 37 38 21 47 48 21 47 48 21 47 48 17 45 46 17 45 46 17 45 46 3 24 3 24 3 24 16 45 46 16 45 46 16 45 46 2 10 2 10 2 10 52 53 54 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="198">-160.5245 -91.634 58.2213 -38.4414 30.449 -179.6957 77.7609 146.6513 -63.4934 -54.3821 177.9363 60.5615 -173.6346 58.6838 -58.691 65.1692 -62.5124 -179.8873 -55.3483 -178.8988 65.6792 62.4062 -61.1443 -176.5663 -173.1491 63.3004 -52.1216 -170.3432 -51.7538 68.8223 71.9062 -169.5044 -48.9283 -52.8677 65.7216 -173.7023 2.4088 155.0884 -147.1309 5.5488 160.944 39.1832 -78.3764 -58.5402 179.6991 62.1394 91.9183 -29.8424 -147.4021 178.4359 55.2903 -63.3736 -53.0056 -176.1512 65.1849 62.6751 -60.4705 -179.1345 -179.2963 58.2696 -58.2129 52.8277 -69.6064 173.9111 -61.974 175.5919 59.1094 58.5453 -178.1856 -57.3573 -178.4393 -55.1702 65.658 -59.9621 63.307 -175.8648 -54.232 -176.2316 67.0131 -175.6264 62.374 -54.3813 65.3137 -56.6859 -173.4412 -60.4252 178.5355 62.2933 168.2941 47.2548 -68.9875 55.8732 -65.1661 178.5917 -163.2741 75.4992 -44.097 -35.4428 -156.6695 83.7343 76.1408 -45.0858 -164.6821 56.0677 -64.3584 177.5753 165.8337 45.4075 -72.6588 -68.1669 171.4069 53.3406 -40.8294 -165.4459 75.5193 -155.8171 79.5664 -39.4684 77.8341 -46.7824 -165.8172 -175.7098 -56.0673 65.4084 -54.5078 65.1348 -173.3895 74.7742 -165.5833 -44.1076 -128.3318 56.235 162.2362 -13.1969 8.2331 -167.2 53.895 175.9825 -67.2804 174.984 -62.9285 53.8087 -66.6484 55.4391 172.1763 -54.7486 65.7333 -177.6341 68.0169 -171.5012 -54.8686 -176.5326 -56.0507 60.5819 46.9149 -73.2925 169.7387 170.499 50.2916 -66.6772 -73.2284 166.5642 49.5954 20.3905 -100.6394 141.6444 145.4729 24.4429 -93.2733 -93.256 145.714 27.9978 89.2337 -91.0282 -30.0134 149.7247 -152.5718 27.1664 8.8552 128.3084 -111.5734 130.3425 -110.2043 9.9139 -110.0601 9.3931 129.5113 173.475 -11.2042 -63.4251 111.8957 49.1466 -135.5327 107.1754 -135.2421 -12.3569 -72.5652 45.0173</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="198">-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|-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="4.20885"
                                 y3="0.833791"
                                 z3="0.771736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.961561"
                                 y3="-0.949001"
                                 z3="-2.045433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.742554"
                                 y3="0.144093"
                                 z3="0.194466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 id="a26"
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.099561"
                                 y3="0.556277"
                                 z3="-1.643101">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.214159"
                                 y3="1.418759"
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.775409"
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.958355"
                                 y3="2.498259"
                                 z3="1.508505">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.259055"
                                 y3="3.106831"
                                 z3="-0.206711">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.980528"
                                 y3="2.014489"
                                 z3="-1.390948">
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                           <atom elementType="H"
                                 id="a33"
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                                 id="a34"
                                 x3="0.250902"
                                 y3="-2.496974"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.182936"
                                 y3="-2.507197"
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.662313"
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                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.473191"
                                 y3="-1.804703"
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                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.258756"
                                 y3="-2.381696"
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                           </atom>
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                                 id="a39"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.934682"
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                           </atom>
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                                 x3="-2.370166"
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                           </atom>
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                                 id="a42"
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                                 y3="-1.006474"
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                           </atom>
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                                 id="a43"
                                 x3="2.666673"
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                           </atom>
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                           </atom>
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                           </atom>
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                                 id="a51"
                                 x3="-3.333312"
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                           </atom>
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                                 id="a52"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.062848"
                                 y3="-2.560547"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.786759"
                                 y3="-2.388669"
                                 z3="0.45198">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                        </bondArray>
                        <formula concise="C21H30O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30O3/c1-12(22)14-4-5-15-13-6-11-21-18(24-21)17(23)8-10-20(21,3)16(13)7-9-19(14,15)2/h13-16,18H,4-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,18,19,17,12,13,20,15,14,11,23,7,16,8,6,21,10,9,4,5,3,2,1/CRV:12.3,17.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s7;s8;s1s5;s5;s7s11;s6;s4;s9s13;s9;s8;s4;s16s17;s14;s2s10s20;s9;s3s16;s23;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5576020 0.1323735 0.1247937</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <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>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0090 -1.2505 0.2466</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3792</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-197.9430 -137.7188 -147.2098</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.3718 12.2625 -3.3392</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-36.9858 23.2384 13.7474 9.3718 12.2625 -3.3392</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.1774 0.2150 6.1538 7.5142 -36.4100 12.6384 -28.0382 6.8947 -0.8229 -23.1867</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11039.4618 -1753.0049 -1118.9679 313.7999 359.4937 4.7979 22.0942 42.0127 6.5490 -1697.4636 -1811.9575 -476.3396 -96.7255 -18.2636 41.4590</array>
                  </list>
               </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>
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                                 id="a1"
                                 x3="4.340504"
                                 y3="0.803287"
                                 z3="0.548227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.329783"
                                 y3="-1.029026"
                                 z3="-2.54659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.715378"
                                 y3="-0.089979"
                                 z3="0.318952">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.059882"
                                 y3="-0.294468"
                                 z3="1.011738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.847961"
                                 y3="0.853912"
                                 z3="0.339828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
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                                 y3="-0.356709"
                                 z3="0.280039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.072276"
                                 y3="1.028661"
                                 z3="0.293163">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.402823"
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                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.750975"
                                 y3="0.544491"
                                 z3="-0.834084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="2.2281"
                                 z3="0.378911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.816104"
                                 y3="2.144672"
                                 z3="-0.312766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.252996"
                                 y3="-1.499683"
                                 z3="0.796464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.88285"
                                 y3="-1.614599"
                                 z3="0.877275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.619703"
                                 y3="-1.566738"
                                 z3="0.060243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.580032"
                                 y3="-0.033189"
                                 z3="-0.871117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.313513"
                                 y3="2.122026"
                                 z3="-0.650604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.925281"
                                 y3="-0.002895"
                                 z3="2.533053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.698937"
                                 y3="1.516119"
                                 z3="-1.056779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.271894"
                                 y3="-1.994036"
                                 z3="-0.56587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.853332"
                                 y3="-0.848904"
                                 z3="-1.39097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.804324"
                                 y3="0.106695"
                                 z3="1.57542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.875722"
                                 y3="-0.698223"
                                 z3="-0.401067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.117459"
                                 y3="-2.136224"
                                 z3="-0.846149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.872723"
                                 y3="-0.570798"
                                 z3="-0.794005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.297435"
                                 y3="1.310741"
                                 z3="1.342844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.13902"
                                 y3="0.527508"
                                 z3="-1.497738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.981478"
                                 y3="1.336144"
                                 z3="-1.55955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.850466"
                                 y3="2.966637"
                                 z3="-0.12326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.082242"
                                 y3="2.560506"
                                 z3="1.427775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.300427"
                                 y3="3.119269"
                                 z3="-0.228827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="0.958936"
                                 y3="1.949014"
                                 z3="-1.396519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.42854"
                                 y3="-1.379497"
                                 z3="1.882427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.259317"
                                 y3="-2.472435"
                                 z3="0.670149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.320157"
                                 y3="-2.447789"
                                 z3="1.336937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.805222"
                                 y3="-1.486296"
                                 z3="1.472541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.447244"
                                 y3="-1.840451"
                                 z3="-1.002634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.230359"
                                 y3="-2.374382"
                                 z3="0.510731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.278457"
                                 y3="-0.511554"
                                 z3="-1.825907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.928745"
                                 y3="2.820848"
                                 z3="-1.414161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.390757"
                                 y3="2.687087"
                                 z3="0.297943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.520643"
                                 y3="-0.883345"
                                 z3="3.063544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a43"
                                 x3="2.919992"
                                 y3="0.217074"
                                 z3="2.961546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.264745"
                                 y3="0.852627"
                                 z3="2.752561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.516137"
                                 y3="1.899178"
                                 z3="-0.421622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.95667"
                                 y3="1.757657"
                                 z3="-2.103348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.394367"
                                 y3="-2.364823"
                                 z3="-1.134638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.999534"
                                 y3="-2.827138"
                                 z3="-0.572972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.410124"
                                 y3="-0.725053"
                                 z3="1.979129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.944063"
                                 y3="0.247545"
                                 z3="2.251616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.431292"
                                 y3="1.012276"
                                 z3="1.629303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.369509"
                                 y3="-2.146242"
                                 z3="-1.925273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.20814"
                                 y3="-2.752623"
                                 z3="-0.726495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.954584"
                                 y3="-2.578368"
                                 z3="-0.283593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                        </bondArray>
                        <formula concise="C21H30O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30O3/c1-12(22)14-4-5-15-13-6-11-21-18(24-21)17(23)8-10-20(21,3)16(13)7-9-19(14,15)2/h13-16,18H,4-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,18,19,17,12,13,20,15,14,11,23,7,16,8,6,21,10,9,4,5,3,2,1/CRV:12.3,17.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s7;s8;s1s5;s5;s7s11;s6;s4;s9s13;s9;s8;s4;s16s17;s14;s2s10s20;s9;s3s16;s23;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5128419 0.1322691 0.1261173</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= 282 282 285 285 286 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 20910 NPrTT= 104790 LenC2= 18584 LenP2D= 58730.</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= 300 RedAO= T EigKep= 6.71D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 288 288 288 288 288 MxSgAt= 54 MxSgA2= 54.</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">-1041.93564314248</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.12775308760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192109945123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.35193616812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224183080517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.34780689731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.004129270806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.36119547892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.013388581609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47252003137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111324552447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47302939715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000509365782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47322123718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000191840029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47323219442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010957248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47379984835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000567653927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47380984551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009997161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47380852204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001323475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47381015985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001637815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47381021389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47381021564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47381021616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47381021617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.47381021621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1042.47381022</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.038226747726e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.981239449020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.623272898157e+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">IVT=      292258 IEndB=      292258 NGot=   939524096 MDV=   939338779</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338779 LenY=   939248338</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">Fock matrices will be formed incrementally for  20 cycles.</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">-7.90397295e-01 -4.91984083e-01 9.70042031e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">8 8 8 6 6 6 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">0.025332882 0.002015442 0.032188217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054666154 -0.009477487 -0.057337318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053108534 0.044465673 0.029850646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005717272 -0.001822562 -0.002991432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010891188 0.002369397 -0.005544511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000930087 -0.000344529 0.002026447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002576 0.000751183 -0.006705929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002475347 -0.000622906 0.004586689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003128265 -0.008029551 -0.011228015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006990697 -0.004220531 -0.018408455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005224908 0.009574249 0.001837919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004209996 0.005990864 0.001170124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001653036 -0.007036746 0.002076562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002165704 -0.003011473 0.009956572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002447785 -0.003734907 0.002252623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000111043 0.007127317 -0.007132614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003966621 0.004984483 -0.001031990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000640325 0.003685307 0.004278634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008590405 0.007048337 -0.000919040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000615867 -0.015349185 0.001828796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046875539 0.012621787 0.043937860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001583343 0.008525013 0.003302049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043381263 -0.039168007 -0.029164394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004928162 -0.015077972 0.008147180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002806690 0.002635941 0.002843927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001041239 0.001293043 -0.007870292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001999907 -0.001361361 0.004559000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002272854 0.001540174 -0.002495019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001043397 -0.002808361 -0.000943045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001685521 -0.001846615 -0.000795693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182869 -0.000229937 0.000713661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000400097 -0.002395813 -0.001535494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000049919 -0.000061351 -0.001334315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001278734 0.000010392 -0.000452847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000134409 0.001455880 0.000111172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002968543 0.000389254 -0.002469120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000615241 0.001678014 -0.003258813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004162154 -0.000785015 0.001844380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001533256 -0.001638711 0.004088541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001304169 0.002151227 -0.001607730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000506609 0.000150788 0.003033851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001544237 -0.005560214 0.001973392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004367828 0.000299108 0.000705144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002043583 0.003097767 0.002743806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000590954 -0.002757043 -0.001442038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000473962 0.000119475 -0.002494857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001084545 0.002317551 -0.000081591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084750 0.004205440 -0.001446230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003470073 -0.006143451 0.001619595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001547471 -0.000941060 0.003949910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002562001 0.003241362 0.000547066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000655540 -0.000441541 -0.006957703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970609 -0.000487076 -0.002103450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002670439 0.001608938 0.001578172</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057337318</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012426486</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">-1042.49328401962</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49329419370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010174082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49329369804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000495661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49329430747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000609433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49329431718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49329432080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49329432144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49329432144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1042.49329432</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">1.037185178894e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.936345593737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.601537692361e+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">IVT=      292258 IEndB=      292258 NGot=   939524096 MDV=   939338779</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338779 LenY=   939248338</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">Fock matrices will be formed incrementally for  20 cycles.</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="300">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                     <array dataType="xsd:string" dictRef="x:label" size="300">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 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 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="300">-18.785991 -18.763670 -18.755441 -9.997092 -9.989530 -9.971076 -9.961437 -9.931096 -9.924008 -9.915200 -9.913719 -9.912471 -9.909885 -9.909820 -9.906041 -9.905277 -9.904492 -9.904335 -9.903522 -9.902619 -9.895040 -9.894176 -9.893304 -9.885039 -0.976918 -0.955362 -0.950276 -0.798890 -0.773276 -0.736135 -0.721120 -0.699698 -0.691615 -0.678698 -0.658273 -0.642665 -0.633658 -0.617962 -0.608970 -0.590393 -0.566073 -0.541828 -0.536340 -0.519616 -0.511056 -0.489079 -0.465853 -0.460003 -0.445816 -0.441232 -0.430849 -0.424642 -0.422701 -0.418441 -0.411082 -0.398795 -0.393927 -0.388927 -0.386363 -0.380818 -0.379426 -0.374576 -0.369861 -0.362725 -0.358149 -0.351566 -0.351033 -0.348174 -0.339582 -0.338108 -0.330740 -0.325010 -0.322242 -0.318853 -0.315446 -0.314180 -0.307204 -0.301770 -0.296227 -0.291971 -0.286182 -0.284264 -0.275205 -0.274600 -0.267789 -0.257830 -0.254105 -0.229936 -0.204136 -0.199922 -0.089715 -0.067593 0.033475 0.049333 0.055932 0.060078 0.066726 0.074486 0.078557 0.085529 0.090669 0.095218 0.097564 0.100970 0.105708 0.111662 0.114788 0.116973 0.118901 0.120216 0.123412 0.128874 0.133713 0.134863 0.139278 0.141665 0.145887 0.147912 0.151190 0.154592 0.160683 0.163049 0.165959 0.172689 0.176080 0.182055 0.185216 0.187501 0.188642 0.192469 0.197898 0.200365 0.206072 0.213381 0.217395 0.218062 0.220247 0.227631 0.229224 0.231402 0.236666 0.243809 0.246211 0.251645 0.256137 0.262988 0.271884 0.273589 0.281064 0.291809 0.296295 0.298719 0.300672 0.308181 0.311994 0.322294 0.327205 0.329606 0.335414 0.343390 0.346513 0.350024 0.356624 0.362243 0.369871 0.374613 0.377982 0.386664 0.395271 0.397198 0.404751 0.407150 0.413904 0.426551 0.435602 0.438928 0.442956 0.446221 0.450388 0.453152 0.457399 0.471630 0.477004 0.480579 0.484139 0.489813 0.495649 0.501572 0.508239 0.522133 0.532814 0.542078 0.546287 0.554307 0.560291 0.563229 0.578931 0.589936 0.599658 0.608858 0.613195 0.618502 0.631286 0.643548 0.649187 0.694495 0.711631 0.726504 0.736150 0.770308 0.777491 0.785081 0.797883 0.814929 0.819217 0.826525 0.837726 0.853179 0.856195 0.869272 0.877471 0.890061 0.913226 0.917434 0.927389 0.938423 0.949902 0.962943 0.971386 0.977134 0.985981 1.002229 1.005294 1.010094 1.012187 1.034356 1.045688 1.066274 1.071256 1.072330 1.087851 1.093266 1.098011 1.107556 1.114996 1.124174 1.134714 1.145265 1.153265 1.169571 1.180500 1.187553 1.190202 1.204528 1.217782 1.228410 1.246377 1.254352 1.260042 1.274936 1.299924 1.322305 1.327534 1.348305 1.368989 1.377730 1.402257 1.462396 1.474426 1.518854 1.553538 1.614079 1.646935 1.684050 1.716401 1.753333 22.367779 22.434491 22.500342 22.537228 22.587128 22.597520 22.600968 22.612673 22.622448 22.633983 22.636350 22.656634 22.671947 22.675831 22.685266 22.693018 22.706246 22.726959 22.742197 22.762175 22.765181 41.542418 41.550492 41.554531</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="300">29.116988 29.116992 29.116847 15.956356 15.956264 15.955979 15.954512 15.958122 15.959041 15.957713 15.955398 15.955994 15.955699 15.956817 15.956967 15.956298 15.956475 15.956911 15.956598 15.954355 15.957316 15.957490 15.955491 15.955466 2.280018 2.642056 2.631850 1.290666 1.383987 1.380572 1.395335 1.487392 1.489548 1.499971 1.466909 1.748073 1.473854 1.403657 1.430240 1.403589 1.345543 1.400406 1.555320 1.396303 1.454508 1.171576 1.285864 1.460833 1.220880 0.939047 1.302046 1.194811 1.119990 1.302878 1.131515 1.229499 1.152061 1.395495 1.255533 1.248416 1.319887 1.258135 1.110923 1.456937 1.409620 1.441784 1.392243 1.204446 1.230312 1.327690 1.375602 1.468749 1.327382 1.320122 1.309253 1.568280 1.425084 1.435406 1.340772 1.352874 1.389348 1.369724 1.282005 1.348012 1.656451 1.594106 1.589291 2.231409 2.348879 2.301537 2.168685 2.035240 2.056560 1.644890 1.217264 1.177258 1.231949 1.204487 1.224470 1.141552 1.198553 1.202337 1.165176 1.229723 1.112397 1.141759 1.256078 1.303388 1.259107 1.264265 1.226583 1.264903 1.108728 1.159093 1.197099 1.194210 1.382071 1.285474 1.378008 1.297651 1.246529 1.356892 1.261439 1.323208 1.267789 1.431368 1.272070 1.343546 1.236117 1.329197 1.553300 1.353477 1.592833 1.334106 1.487226 1.394376 1.484084 1.415975 1.485081 1.403193 1.527562 1.297210 1.457420 1.582342 1.607949 1.580176 1.575367 1.533903 1.702374 1.574683 1.704952 1.986746 1.558670 1.756608 1.496805 1.753567 1.650413 1.738403 1.823820 1.930007 1.838546 2.257120 1.883573 2.120397 2.378718 2.031623 1.760244 2.127449 2.175611 1.917547 2.308314 2.435867 2.442096 2.157621 2.184765 2.406440 2.411929 2.361779 2.047086 2.279635 1.937119 2.108390 2.364625 2.205552 2.302652 2.149681 2.230495 2.197243 2.310965 2.029487 2.294297 2.068490 2.079876 2.010949 2.143567 1.915051 1.846941 2.154408 2.157358 2.019178 2.173362 2.111825 2.090049 2.121096 2.153510 2.166058 2.105638 2.277104 2.148840 2.230232 2.087694 2.426096 2.475795 2.270957 2.370263 2.364993 2.536155 2.712519 2.559566 2.794029 2.677723 2.713804 2.931257 2.960626 2.808026 2.903108 2.912882 2.746834 2.825642 2.870316 2.999112 2.864155 3.065425 3.006849 3.013212 2.910529 2.801126 2.860323 2.863430 2.680206 2.811016 2.931079 2.769330 2.784881 2.760742 2.756835 2.776359 2.862908 2.750116 2.700804 2.909317 2.749130 2.786112 2.722126 2.800450 2.728583 2.741685 2.834048 2.794700 2.805076 2.828479 2.919736 2.843137 2.893830 3.005574 2.942744 2.938155 3.142342 3.127840 3.094805 3.174403 3.404235 3.485838 5.140817 5.075442 5.068436 57.423131 57.419416 57.412542 57.412523 57.412840 57.406321 57.411815 57.396826 57.388399 57.403382 57.396839 57.401029 57.401900 57.383148 57.392546 57.384789 57.374553 57.391661 57.400534 57.396112 57.401329 105.842964 105.841965 105.842040</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.037185178894D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12609.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T10:38:43.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="300">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="300">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   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="300">1.13263 0.85894 0.97022 0.97337 1.01743 1.34729 0.98395 0.28109 0.46369 0.24855 1.13246 0.85918 0.97697 0.83677 1.03231 1.34385 1.02411 0.27002 0.42584 0.26269 1.13245 0.85920 0.97458 0.84075 1.13248 1.26977 1.00311 0.28086 0.35428 0.32319 1.17432 0.81375 0.71715 0.57296 0.86733 0.85836 0.86678 -0.04114 -0.07965 -0.08723 1.17441 0.81372 0.75746 0.49419 0.76367 0.93501 0.84551 -0.14183 -0.02274 -0.00735 1.17433 0.81392 0.71624 0.60700 0.85893 0.86575 0.89048 -0.00066 0.04718 0.15913 1.17428 0.81389 0.71585 0.61409 0.87311 0.85956 0.89616 0.04734 0.04424 0.07484 1.17434 0.81388 0.71691 0.62191 0.87429 0.86078 0.88098 0.05948 0.05469 0.09710 1.17437 0.81386 0.72238 0.50705 0.84082 0.87292 0.85936 -0.03699 0.00094 -0.16548 1.17435 0.81388 0.75721 0.64153 0.88015 0.94032 0.77966 0.10091 0.18982 0.05755 1.17422 0.81409 0.71860 0.68935 0.89290 0.87786 0.91995 0.14442 0.13523 0.22741 1.17425 0.81414 0.71985 0.65680 0.87009 0.90529 0.89772 0.08731 0.20149 0.18291 1.17424 0.81408 0.71671 0.67008 0.87149 0.89532 0.90702 0.09835 0.19075 0.19300 1.17424 0.81412 0.71603 0.68639 0.91454 0.88746 0.87372 0.18218 0.15156 0.10323 1.17428 0.81404 0.71951 0.66340 0.87536 0.88540 0.90561 0.12654 0.13730 0.24416 1.17430 0.81391 0.72112 0.62434 0.87247 0.88382 0.88325 0.04543 0.06265 0.17105 1.17426 0.81416 0.72023 0.64415 0.85916 0.89419 0.92018 0.08695 0.16008 0.29547 1.17418 0.81418 0.72072 0.73464 0.93304 0.92939 0.87095 0.27010 0.24162 0.15691 1.17426 0.81418 0.71840 0.63967 0.89540 0.84677 0.92754 0.14503 0.08965 0.23257 1.17421 0.81412 0.72352 0.65350 0.91085 0.90063 0.88878 0.21368 0.18777 0.11781 1.17459 0.81384 0.79980 0.31133 0.78240 0.92819 0.77449 0.09595 0.04518 0.08664 1.17417 0.81419 0.71966 0.74289 0.93040 0.92991 0.87771 0.24181 0.26876 0.15732 1.17459 0.81372 0.79483 0.33817 0.85537 0.91816 0.70397 0.08939 0.04007 0.12345 1.17417 0.81419 0.72686 0.71199 0.94035 0.88443 0.93000 0.22858 0.15666 0.24449 0.51509 0.25288 0.51551 0.25883 0.51391 0.26096 0.51377 0.24295 0.51175 0.26133 0.51201 0.25680 0.51579 0.25595 0.51466 0.26364 0.51686 0.24937 0.51697 0.27133 0.51533 0.27267 0.50846 0.25316 0.51599 0.26842 0.51851 0.28435 0.51216 0.24388 0.51853 0.26575 0.51772 0.24773 0.51562 0.25915 0.51169 0.23634 0.51729 0.26273 0.50849 0.23055 0.51796 0.26688 0.50675 0.24983 0.50547 0.24725 0.51597 0.25345 0.51827 0.24931 0.51387 0.23008 0.50625 0.24859 0.51191 0.24394 0.50712 0.23902</matrix>
                  </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="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O C C C 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="54">-0.277169 -0.164199 -0.170661 0.337368 0.387951 -0.132292 -0.113364 -0.154357 0.410777 -0.335366 -0.594024 -0.509847 -0.531050 -0.503478 -0.545597 -0.252351 -0.568834 -0.845726 -0.483464 -0.584867 0.187604 -0.856803 0.148279 -0.811721 0.232033 0.225659 0.225127 0.243272 0.226919 0.231192 0.228260 0.221701 0.233776 0.211697 0.212006 0.238379 0.215589 0.197138 0.243963 0.215726 0.234547 0.225223 0.251975 0.219986 0.260961 0.215160 0.243418 0.247273 0.230572 0.232421 0.256048 0.245156 0.244144 0.253867</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <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  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">22  C  1S</scalar>
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                           <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">23  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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  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>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="300">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="300">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   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="300">1.13274 0.85886 0.97800 0.97690 0.99008 1.33787 0.97420 0.29914 0.46808 0.27474 1.13256 0.85911 0.97930 0.86482 0.96944 1.34181 1.04699 0.32918 0.44494 0.24056 1.13254 0.85914 0.97620 0.87005 1.12927 1.25055 0.98569 0.31541 0.38895 0.30604 1.17436 0.81378 0.71605 0.59050 0.85915 0.85450 0.85943 -0.02733 -0.06176 -0.08080 1.17448 0.81371 0.75668 0.51185 0.74296 0.92882 0.84714 -0.11053 -0.00412 -0.03272 1.17435 0.81394 0.71561 0.62715 0.85057 0.86205 0.89184 -0.00477 0.04654 0.12973 1.17430 0.81390 0.71543 0.62659 0.86708 0.85616 0.89773 0.04562 0.03995 0.11125 1.17435 0.81389 0.71732 0.61626 0.86975 0.85881 0.88316 0.04232 0.04799 0.08996 1.17442 0.81386 0.72158 0.53108 0.83208 0.86768 0.85121 -0.03174 -0.01687 -0.12934 1.17441 0.81387 0.75621 0.65069 0.84525 0.93486 0.79957 0.11120 0.17366 0.06421 1.17424 0.81410 0.71949 0.68939 0.88520 0.87315 0.92387 0.13207 0.12807 0.23647 1.17428 0.81415 0.71969 0.66140 0.86063 0.90492 0.89548 0.07876 0.20315 0.17918 1.17426 0.81409 0.71731 0.67447 0.86435 0.89486 0.90421 0.10301 0.18745 0.19547 1.17426 0.81413 0.71677 0.68204 0.91789 0.88190 0.87002 0.17360 0.13079 0.11512 1.17430 0.81408 0.71947 0.66744 0.86956 0.88338 0.90277 0.13429 0.14478 0.22451 1.17434 0.81392 0.72100 0.63605 0.86343 0.87809 0.88116 0.03662 0.05895 0.16700 1.17428 0.81417 0.71966 0.65089 0.85147 0.89018 0.91820 0.09149 0.15980 0.28575 1.17422 0.81421 0.72018 0.74116 0.92957 0.92383 0.86182 0.26288 0.23937 0.15517 1.17429 0.81419 0.71946 0.64754 0.89294 0.83439 0.92757 0.15694 0.08689 0.22312 1.17424 0.81414 0.72429 0.65152 0.91651 0.89358 0.88000 0.22311 0.18324 0.10254 1.17468 0.81387 0.79910 0.34144 0.69173 0.92241 0.83066 0.15631 0.03996 0.03967 1.17421 0.81422 0.71964 0.73878 0.92334 0.92715 0.86904 0.22719 0.26641 0.16483 1.17469 0.81376 0.79335 0.38345 0.83837 0.88396 0.70809 0.08921 0.04684 0.10940 1.17421 0.81423 0.72653 0.72226 0.93588 0.87692 0.92251 0.23457 0.16025 0.23500 0.51608 0.27060 0.51782 0.25370 0.51618 0.27116 0.51125 0.24292 0.51228 0.26042 0.51280 0.25567 0.51576 0.25537 0.51333 0.26992 0.51637 0.25307 0.51662 0.27522 0.51496 0.28057 0.51070 0.25131 0.51339 0.28505 0.51543 0.27702 0.51562 0.25126 0.51668 0.27184 0.51587 0.24929 0.51164 0.26735 0.50919 0.24639 0.51409 0.26500 0.51063 0.22604 0.51592 0.27303 0.50727 0.24593 0.50612 0.24168 0.51113 0.26281 0.51483 0.26261 0.51140 0.23599 0.50251 0.25431 0.50770 0.24393 0.50579 0.23936</matrix>
                  </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="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O C C C 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="54">-0.290617 -0.208721 -0.213856 0.302104 0.371752 -0.106993 -0.148021 -0.113791 0.386043 -0.323941 -0.576065 -0.491636 -0.529488 -0.476511 -0.534563 -0.230559 -0.555896 -0.822391 -0.477329 -0.563167 0.190170 -0.824822 0.158868 -0.802360 0.213315 0.228472 0.212652 0.245828 0.227301 0.231528 0.228866 0.216750 0.230554 0.208160 0.204470 0.237994 0.201568 0.207547 0.233118 0.211481 0.234838 0.221010 0.244420 0.220913 0.263328 0.211057 0.246796 0.252195 0.226058 0.222555 0.252616 0.243182 0.248374 0.254844</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">-6.42912512e-01 -3.58281189e-01 2.71877453e-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">-1.6341 -0.9107 0.6910</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9943</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-192.0940 -136.7736 -150.8489</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.6186 18.0731 -3.8355</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-32.1885 23.1319 9.0566 6.6186 18.0731 -3.8355</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">68.8189 4.8207 27.9463 8.2447 -34.3489 -4.2086 -35.6597 15.3156 1.9543 -27.6372</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10600.0554 -1783.2943 -1337.9348 122.8741 381.2626 -31.4482 -21.3260 101.2762 -51.9684 -1668.0322 -1841.3443 -515.2857 -87.5691 -14.6016 51.5793</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">-1042.4932943</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.634E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.156E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-23.9313773,17.1980312,6.7333461,4.920772,13.4368867,-2.8515919</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H30O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6429125 -0.3582812 0.2718775</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="4.34050441"
                        y3="0.80328749"
                        z3="0.5482272">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000025984 -0.000002218 -0.000026685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003728 0.000000602 0.000016159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000025722 -0.000009290 -0.000017127</array>
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               <formula convention="iupac:inchi"
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      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235500</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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            </parameterList>
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H30O3)]</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"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.3405"
                        y3="0.80329"
                        z3="0.54823"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.32978"
                        y3="-1.02903"
                        z3="-2.54659"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.71538"
                        y3="-0.08998"
                        z3="0.31895"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.05988"
                        y3="-0.29447"
                        z3="1.01174"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.84796"
                        y3="0.85391"
                        z3="0.33983"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.66345"
                        y3="-0.35671"
                        z3="0.28004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.07228"
                        y3="1.02866"
                        z3="0.29316"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.40282"
                        y3="0.88419"
                        z3="-0.47419"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.35516"
                        y3="-0.2058"
                        z3="0.12276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.75098"
                        y3="0.54449"
                        z3="-0.83408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.19952"
                        y3="2.2281"
                        z3="0.37891"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.8161"
                        y3="2.14467"
                        z3="-0.31277"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2530"
                        y3="-1.49968"
                        z3="0.79646"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.88285"
                        y3="-1.6146"
                        z3="0.87728"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.6197"
                        y3="-1.56674"
                        z3="0.06024"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.58003"
                        y3="-0.03319"
                        z3="-0.87112"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.31351"
                        y3="2.12203"
                        z3="-0.6506"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.92528"
                        y3="-0.0029"
                        z3="2.53305"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.69894"
                        y3="1.51612"
                        z3="-1.05678"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.27189"
                        y3="-1.99404"
                        z3="-0.56587"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.85333"
                        y3="-0.8489"
                        z3="-1.39097"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.80432"
                        y3="0.1067"
                        z3="1.57542"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.87572"
                        y3="-0.69822"
                        z3="-0.40107"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.11746"
                        y3="-2.13622"
                        z3="-0.84615"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.87272"
                        y3="-0.5708"
                        z3="-0.79401"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.29744"
                        y3="1.31074"
                        z3="1.34284"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.13902"
                        y3="0.52751"
                        z3="-1.49774"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.98148"
                        y3="1.33614"
                        z3="-1.55955"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.85047"
                        y3="2.96664"
                        z3="-0.12326"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.08224"
                        y3="2.56051"
                        z3="1.42778"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.30043"
                        y3="3.11927"
                        z3="-0.22883"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.95894"
                        y3="1.94901"
                        z3="-1.39652"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.42854"
                        y3="-1.3795"
                        z3="1.88243"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.25932"
                        y3="-2.47243"
                        z3="0.67015"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.32016"
                        y3="-2.44779"
                        z3="1.33694"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.80522"
                        y3="-1.4863"
                        z3="1.47254"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.44724"
                        y3="-1.84045"
                        z3="-1.00263"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.23036"
                        y3="-2.37438"
                        z3="0.51073"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.27846"
                        y3="-0.51155"
                        z3="-1.82591"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.92875"
                        y3="2.82085"
                        z3="-1.41416"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.39076"
                        y3="2.68709"
                        z3="0.29794"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.52064"
                        y3="-0.88335"
                        z3="3.06354"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.91999"
                        y3="0.21707"
                        z3="2.96155"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.26475"
                        y3="0.85263"
                        z3="2.75256"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.51614"
                        y3="1.89918"
                        z3="-0.42162"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.95667"
                        y3="1.75766"
                        z3="-2.10335"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.39437"
                        y3="-2.36482"
                        z3="-1.13464"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.99953"
                        y3="-2.82714"
                        z3="-0.57297"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.41012"
                        y3="-0.72505"
                        z3="1.97913"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.94406"
                        y3="0.24755"
                        z3="2.25162"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.43129"
                        y3="1.01228"
                        z3="1.6293"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.36951"
                        y3="-2.14624"
                        z3="-1.92527"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.20814"
                        y3="-2.75262"
                        z3="-0.7265"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.95458"
                        y3="-2.57837"
                        z3="-0.28359"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
               </bondArray>
               <formula concise="C21H30O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</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/C21H30O3/c1-12(22)14-4-5-15-13-6-11-21-18(24-21)17(23)8-10-20(21,3)16(13)7-9-19(14,15)2/h13-16,18H,4-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,18,19,17,12,13,20,15,14,11,23,7,16,8,6,21,10,9,4,5,3,2,1/CRV:12.3,17.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s7;s8;s1s5;s5;s7s11;s6;s4;s9s13;s9;s8;s4;s16s17;s14;s2s10s20;s9;s3s16;s23;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s24;s24;s24;/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-17299.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=000235500-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">000235500</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">16 16 16 12 12 12 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="54">15.9949146 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 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="54">0 0 0 0 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="54">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 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">0.000397 0.000090 0.073289 0.017012</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">-1.635872e-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">2255.1294758098</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">696</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">300</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H30O3</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="4.442403"
                                 y3="0.813901"
                                 z3="0.441851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.378476"
                                 y3="-1.282119"
                                 z3="-2.480133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.624925"
                                 y3="0.028406"
                                 z3="0.385679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.154243"
                                 y3="-0.21076"
                                 z3="1.02111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.948457"
                                 y3="0.864534"
                                 z3="0.243759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.749669"
                                 y3="-0.319566"
                                 z3="0.310756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.030096"
                                 y3="1.070623"
                                 z3="0.209214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.309921"
                                 y3="0.875975"
                                 z3="-0.530054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.268477"
                                 y3="-0.14569"
                                 z3="0.16904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.835615"
                                 y3="0.442357"
                                 z3="-0.906877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.316305"
                                 y3="2.244778"
                                 z3="0.16824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.924912"
                                 y3="2.118213"
                                 z3="-0.500511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.174453"
                                 y3="-1.401504"
                                 z3="0.933952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.960535"
                                 y3="-1.54767"
                                 z3="0.99525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.549411"
                                 y3="-1.515868"
                                 z3="0.219238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.50154"
                                 y3="-0.045648"
                                 z3="-0.824669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.208098"
                                 y3="2.104771"
                                 z3="-0.80583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.038808"
                                 y3="0.21456"
                                 z3="2.512186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.604541"
                                 y3="1.4828"
                                 z3="-1.144356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.330183"
                                 y3="-2.05681"
                                 z3="-0.412632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.916153"
                                 y3="-0.995611"
                                 z3="-1.340362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.698913"
                                 y3="0.298344"
                                 z3="1.592828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.799841"
                                 y3="-0.650891"
                                 z3="-0.286037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.062708"
                                 y3="-2.119244"
                                 z3="-0.60103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.945299"
                                 y3="-0.62946"
                                 z3="-0.742284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.180893"
                                 y3="1.446305"
                                 z3="1.232172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.060879"
                                 y3="0.427792"
                                 z3="-1.520805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.067662"
                                 y3="1.164527"
                                 z3="-1.701089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.97045"
                                 y3="2.928396"
                                 z3="-0.402814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.213753"
                                 y3="2.669183"
                                 z3="1.184964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.421376"
                                 y3="3.102718"
                                 z3="-0.497547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.054223"
                                 y3="1.826649"
                                 z3="-1.564218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.337317"
                                 y3="-1.184518"
                                 z3="2.006784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.325301"
                                 y3="-2.387841"
                                 z3="0.888647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.3931"
                                 y3="-2.330383"
                                 z3="1.531436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.890452"
                                 y3="-1.379147"
                                 z3="1.568335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.391157"
                                 y3="-1.883719"
                                 z3="-0.817106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.164604"
                                 y3="-2.273346"
                                 z3="0.744495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.215416"
                                 y3="-0.609481"
                                 z3="-1.736607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.823268"
                                 y3="2.72923"
                                 z3="-1.631284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.268985"
                                 y3="2.751639"
                                 z3="0.090193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.629602"
                                 y3="-0.61098"
                                 z3="3.121595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.040379"
                                 y3="0.45889"
                                 z3="2.910434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.390469"
                                 y3="1.09412"
                                 z3="2.661985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.410643"
                                 y3="1.930086"
                                 z3="-0.537635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.870332"
                                 y3="1.634929"
                                 z3="-2.205622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.442592"
                                 y3="-2.465101"
                                 z3="-0.938478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.048081"
                                 y3="-2.896267"
                                 z3="-0.353445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.310013"
                                 y3="-0.4873"
                                 z3="2.073556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.830114"
                                 y3="0.48722"
                                 z3="2.246008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.314831"
                                 y3="1.212848"
                                 z3="1.572944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.326048"
                                 y3="-2.220607"
                                 z3="-1.672718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.159344"
                                 y3="-2.733994"
                                 z3="-0.436279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.898976"
                                 y3="-2.50004"
                                 z3="0.005921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a22 a49" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a22 a51" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a52" order="S"/>
                           <bond atomRefs2="a24 a53" order="S"/>
                           <bond atomRefs2="a24 a54" order="S"/>
                        </bondArray>
                        <formula concise="C21H30O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H30O3/c1-12(22)14-4-5-15-13-6-11-21-18(24-21)17(23)8-10-20(21,3)16(13)7-9-19(14,15)2/h13-16,18H,4-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,18,19,17,12,13,20,15,14,11,23,7,16,8,6,21,10,9,4,5,3,2,1/CRV:12.3,17.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s7;s8;s1s5;s5;s7s11;s6;s4;s9s13;s9;s8;s4;s16s17;s14;s2s10s20;s9;s3s16;s23;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5128419 0.1322691 0.1261173</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= 20910 NPrTT= 104790 LenC2= 18584 LenP2D= 58730.</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= 300 RedAO= T EigKep= 6.71D-04 NBF= 300</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300</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= 288 288 289 289 289 MxSgAt= 54 MxSgA2= 54.</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">-1041.96504925790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.14610939217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181060134270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.30507881233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158969420166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1041.20818684226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.096891970069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.38649531028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.178308468012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.48940975621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102914445928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49235545943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002945703228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49272487628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000369416847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49275369712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028820843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49330929329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000555596165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49331472398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005430697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49331120639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003517596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49331899100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007784613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49331907283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49331907390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49331907433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49331907440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.49331907443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1042.49331907</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.037185070210e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.936345602401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.601537737307e+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">IVT=      292762 IEndB=      292762 NGot=   939524096 MDV=   939338275</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939338275 LenY=   939247834</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">Fock matrices will be formed incrementally for  20 cycles.</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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="1">IDoAtm=1111</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= 939523252 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 790000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 2.36D+02 4.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 6.75D+01 1.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.09D-01 2.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 5.13D-05 3.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 3.57D-09 3.54D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 3.28D-13 3.98D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.34D-15 1.84D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 734 with 165 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 219.18 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">255.689 -0.787 207.948 -7.365 3.426 193.904</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">377.330 -11.236 355.148 -27.438 30.961 383.586</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">PT12072S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T11:29:19.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.78600 -18.76366 -18.75543 -9.99710 -9.98953 -9.97108 -9.96145 -9.93109 -9.92401 -9.91520 -9.91371 -9.91248 -9.90989 -9.90981 -9.90604 -9.90528 -9.90448 -9.90434 -9.90353 -9.90261 -9.89504 -9.89418 -9.89329 -9.88504 -0.97692 -0.95536 -0.95028 -0.79889 -0.77328 -0.73613 -0.72113 -0.69970 -0.69161 -0.67870 -0.65827 -0.64266 -0.63366 -0.61796 -0.60897 -0.59039 -0.56607 -0.54183 -0.53634 -0.51962 -0.51106 -0.48908 -0.46586 -0.46000 -0.44582 -0.44123 -0.43085 -0.42464 -0.42270 -0.41844 -0.41108 -0.39879 -0.39393 -0.38893 -0.38636 -0.38082 -0.37942 -0.37457 -0.36986 -0.36272 -0.35814 -0.35156 -0.35103 -0.34817 -0.33958 -0.33811 -0.33074 -0.32501 -0.32224 -0.31885 -0.31544 -0.31418 -0.30720 -0.30177 -0.29623 -0.29197 -0.28618 -0.28427 -0.27521 -0.27460 -0.26779 -0.25783 -0.25411 -0.22994 -0.20413 -0.19992</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="210">-0.08972 -0.06759 0.03348 0.04933 0.05594 0.06008 0.06674 0.07449 0.07855 0.08554 0.09067 0.09523 0.09757 0.10097 0.10571 0.11166 0.11480 0.11697 0.11891 0.12022 0.12342 0.12888 0.13371 0.13487 0.13929 0.14167 0.14590 0.14791 0.15120 0.15459 0.16068 0.16305 0.16597 0.17269 0.17609 0.18206 0.18522 0.18751 0.18865 0.19247 0.19789 0.20037 0.20607 0.21338 0.21739 0.21808 0.22025 0.22764 0.22923 0.23140 0.23668 0.24381 0.24622 0.25165 0.25615 0.26299 0.27188 0.27360 0.28107 0.29181 0.29630 0.29872 0.30068 0.30819 0.31198 0.32230 0.32721 0.32960 0.33541 0.34340 0.34649 0.35003 0.35663 0.36224 0.36988 0.37461 0.37795 0.38665 0.39528 0.39719 0.40475 0.40715 0.41391 0.42655 0.43560 0.43893 0.44296 0.44623 0.45040 0.45316 0.45741 0.47164 0.47701 0.48058 0.48415 0.48981 0.49565 0.50158 0.50824 0.52213 0.53279 0.54207 0.54628 0.55431 0.56027 0.56324 0.57895 0.58992 0.59966 0.60885 0.61319 0.61849 0.63129 0.64353 0.64919 0.69451 0.71163 0.72649 0.73613 0.77031 0.77751 0.78510 0.79788 0.81492 0.81920 0.82653 0.83772 0.85319 0.85620 0.86928 0.87743 0.89008 0.91323 0.91744 0.92737 0.93843 0.94990 0.96293 0.97139 0.97714 0.98597 1.00223 1.00530 1.01010 1.01219 1.03435 1.04570 1.06627 1.07124 1.07233 1.08786 1.09326 1.09800 1.10755 1.11499 1.12418 1.13471 1.14528 1.15327 1.16958 1.18050 1.18756 1.19020 1.20453 1.21778 1.22841 1.24638 1.25436 1.26004 1.27493 1.29992 1.32230 1.32753 1.34830 1.36899 1.37773 1.40226 1.46239 1.47442 1.51887 1.55353 1.61408 1.64695 1.68403 1.71641 1.75335 22.36777 22.43449 22.50034 22.53722 22.58713 22.59752 22.60097 22.61268 22.62245 22.63398 22.63635 22.65663 22.67195 22.67583 22.68527 22.69302 22.70624 22.72696 22.74220 22.76218 22.76518 41.54242 41.55049 41.55453</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O C C C 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="54">-0.290594 -0.208691 -0.213899 0.301675 0.371626 -0.106602 -0.147629 -0.113933 0.385751 -0.324055 -0.575919 -0.491868 -0.529947 -0.476228 -0.533936 -0.230822 -0.555884 -0.822155 -0.477234 -0.563063 0.190155 -0.824753 0.159032 -0.802316 0.213207 0.228369 0.212694 0.245836 0.227298 0.231510 0.228912 0.216771 0.230677 0.208214 0.204428 0.237940 0.201513 0.207506 0.233164 0.211467 0.234783 0.220980 0.244380 0.220883 0.263287 0.211030 0.246763 0.252183 0.226040 0.222550 0.252589 0.243147 0.248339 0.254830</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O C C C 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="24">-0.290594 -0.208691 -0.213899 0.301675 0.371626 0.106604 0.080739 0.098762 0.385751 -0.078219 -0.117111 -0.046184 -0.091056 -0.033860 -0.124917 0.002342 -0.109634 -0.135913 -0.002918 -0.064117 0.190155 -0.123574 0.159032 -0.056000</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">-6.44562558e-01 -3.24839298e-01 3.08071501e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                        x3="2.394367"
                        y3="-2.364823"
                        z3="-1.134638"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.999534"
                        y3="-2.827138"
                        z3="-0.572972"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.410124"
                        y3="-0.725053"
                        z3="1.979129"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.944063"
                        y3="0.247545"
                        z3="2.251616"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.431292"
                        y3="1.012276"
                        z3="1.629303"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.369509"
                        y3="-2.146242"
                        z3="-1.925273"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.20814"
                        y3="-2.752623"
                        z3="-0.726495"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-5.954584"
                        y3="-2.578368"
                        z3="-0.283593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a22 a49" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a51" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H30O3/c1-12(22)14-4-5-15-13-6-11-21-18(24-21)17(23)8-10-20(21,3)16(13)7-9-19(14,15)2/h13-16,18H,4-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,18,19,17,12,13,20,15,14,11,23,7,16,8,6,21,10,9,4,5,3,2,1/CRV:12.3,17.3,22.1,23.1/rA:54OO1O1CCCCCCCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s7;s8;s1s5;s5;s7s11;s6;s4;s9s13;s9;s8;s4;s16s17;s14;s2s10s20;s9;s3s16;s23;s6;s7;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
