<?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-KIMIK2098</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006819</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.9368"
                        y3="1.5121"
                        z3="-0.7897"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.3484"
                        y3="-0.5789"
                        z3="0.4390"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.2181"
                        y3="-0.8920"
                        z3="0.4949"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.6533"
                        y3="0.0163"
                        z3="-2.5164"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.2150"
                        y3="0.1256"
                        z3="2.3032"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.8913"
                        y3="-1.6416"
                        z3="-1.0017"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0694"
                        y3="3.7380"
                        z3="-0.6264"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.7393"
                        y3="-0.4497"
                        z3="0.2396"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4104"
                        y3="3.4638"
                        z3="0.7225"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.9613"
                        y3="-0.8254"
                        z3="-0.5938"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1540"
                        y3="2.4785"
                        z3="-1.4769"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.4528"
                        y3="-0.9770"
                        z3="-0.3798"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2890"
                        y3="4.7325"
                        z3="1.5513"/>
                  <atom elementType="C"
                        id="a14"
                        x3="8.2392"
                        y3="-0.2604"
                        z3="0.0050"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9417"
                        y3="-0.5978"
                        z3="-0.6066"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.5440"
                        y3="-0.9938"
                        z3="0.6705"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.1084"
                        y3="0.3192"
                        z3="-1.4244"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1435"
                        y3="-1.0651"
                        z3="-1.1389"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.3479"
                        y3="-1.8569"
                        z3="1.4151"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.2941"
                        y3="-0.5236"
                        z3="1.2537"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.0718"
                        y3="-0.4881"
                        z3="0.9669"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.1188"
                        y3="-0.9836"
                        z3="0.0044"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.9475"
                        y3="-1.9282"
                        z3="-0.3941"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.5497"
                        y3="-2.3240"
                        z3="0.8827"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.5064"
                        y3="4.5045"
                        z3="-1.1709"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0802"
                        y3="4.1277"
                        z3="-0.4543"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.8396"
                        y3="-0.8405"
                        z3="1.2599"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.6703"
                        y3="0.6406"
                        z3="0.3423"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.9924"
                        y3="2.7297"
                        z3="1.2897"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.5888"
                        y3="3.0405"
                        z3="0.5694"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.8467"
                        y3="-0.4455"
                        z3="-1.6157"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.0452"
                        y3="-1.9163"
                        z3="-0.6607"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.1502"
                        y3="2.0784"
                        z3="-1.6623"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.6266"
                        y3="2.7175"
                        z3="-2.4365"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3220"
                        y3="-0.5640"
                        z3="-1.3869"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.4837"
                        y3="-2.0713"
                        z3="-0.4386"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.3193"
                        y3="5.4820"
                        z3="1.0350"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.1864"
                        y3="4.5131"
                        z3="2.5125"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.2739"
                        y3="5.1666"
                        z3="1.7506"/>
                  <atom elementType="H"
                        id="a40"
                        x3="8.2003"
                        y3="0.8324"
                        z3="0.0533"/>
                  <atom elementType="H"
                        id="a41"
                        x3="9.1017"
                        y3="-0.5428"
                        z3="-0.6069"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.4008"
                        y3="-0.6439"
                        z3="1.0175"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.4655"
                        y3="-0.7630"
                        z3="-2.1321"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.0492"
                        y3="-2.1747"
                        z3="2.4108"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.1166"
                        y3="0.6044"
                        z3="1.0076"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.2546"
                        y3="-0.9339"
                        z3="1.9498"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.8833"
                        y3="-2.2918"
                        z3="-0.8084"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.1755"
                        y3="-2.9963"
                        z3="1.4623"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 24 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.1889999999998</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/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,9,8,7,23,24,18,19,12,11,21,15,16,22,17,20,6,4,5,2,1,3/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:48OOOO1O1O1CCCCCCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s9;s10;;s15;s1s4s15;s15;s16;s3s5s16;s3;s2s6s21;s18;s19s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s21;s21;s23;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-6693.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=000006819.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000006819</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 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 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="48">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 21 21 21 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">11 17 12 22 20 21 17 20 22 9 11 25 26 10 12 27 28 13 29 30 14 31 32 33 34 35 36 37 38 39 40 41 42 16 17 18 19 20 23 43 24 44 22 45 46 24 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4209 1.3621 1.4313 1.3655 1.3672 1.4317 1.2212 1.2366 1.2235 1.5261 1.5221 1.0959 1.0969 1.5261 1.5221 1.0972 1.0973 1.5203 1.0951 1.0959 1.5201 1.0962 1.0962 1.0964 1.096 1.0963 1.0963 1.0947 1.0946 1.0946 1.0946 1.0946 1.0947 1.395 1.4846 1.395 1.3949 1.4572 1.395 1.0869 1.395 1.087 1.506 1.0942 1.0946 1.3947 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">11 12 20 9 9 9 11 11 25 10 10 10 12 12 27 7 7 7 13 13 29 8 8 8 14 14 31 1 1 1 7 7 33 2 2 2 8 8 35 9 9 9 37 37 38 10 10 10 40 40 41 16 16 17 15 15 19 1 1 4 15 15 23 16 16 24 3 3 5 3 3 3 22 22 45 2 2 6 18 18 24 19 19 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">17 22 21 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 17 18 18 19 20 20 4 15 15 23 43 43 24 44 44 5 16 16 22 45 46 45 46 46 6 21 21 24 47 47 23 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">116.0843 115.4872 116.7481 111.6667 110.0592 108.8491 109.2497 109.2946 107.6305 111.6711 110.3006 110.2474 109.4083 109.2177 105.8207 111.4939 110.4101 109.8544 108.6315 109.0073 107.3362 111.5011 109.8795 109.8535 109.0429 109.2439 107.2171 108.8547 109.7539 109.5233 110.2162 109.4348 109.0443 108.8458 109.1882 109.2723 110.1302 110.1083 109.2757 111.0155 110.252 110.9995 108.0633 108.3206 108.0833 111.0134 110.262 110.9913 108.0749 108.3124 108.0805 121.307 119.99 118.7031 120.0036 121.2876 118.7087 125.9409 110.792 123.2671 120.0029 120.7164 119.2805 119.9987 120.7639 119.2373 124.2043 111.4676 124.328 108.8345 109.3193 109.3651 108.8938 108.891 111.4934 126.054 108.9716 124.9744 119.9981 120.0036 119.9983 120.0067 120.0008 119.9925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">17 17 17 11 11 22 22 22 12 12 21 21 20 20 20 11 11 11 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 10 10 10 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 17 17 18 18 16 16 18 18 16 16 17 17 15 15 20 20 15 15 19 19 15 15 43 43 16 16 44 44 3 3 45 45 46 46 18 18 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">11 11 11 17 17 12 12 12 22 22 20 20 21 21 21 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">7 33 34 4 15 8 35 36 6 21 5 16 22 45 46 13 29 30 13 29 30 13 29 30 1 33 34 1 33 34 1 33 34 14 31 32 14 31 32 14 31 32 2 35 36 2 35 36 2 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 19 20 19 20 1 4 1 4 23 43 23 43 24 44 24 44 3 5 3 5 24 47 24 47 23 48 23 48 2 6 2 6 2 6 19 48 19 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-179.9977 -59.2923 60.3896 -0.0063 -179.9419 179.9952 59.742 -59.7278 0.0033 -179.9737 -0.006 -179.9348 -179.995 -61.1704 61.157 178.2412 -60.9024 57.2874 56.7263 177.5827 -64.2275 -61.0073 59.8491 178.0389 60.6478 -59.7729 -179.6845 -177.37 62.2093 -57.7023 -59.8435 179.7358 59.8242 178.2364 57.2159 -60.5073 -59.8765 179.103 61.3798 56.6289 -64.3916 177.8852 -179.351 -59.6815 60.8899 58.2491 177.9186 -61.51 -57.1502 62.5192 -176.9093 -60.224 -179.9462 60.3169 177.8854 58.1632 -61.5736 61.2232 -58.499 -178.2359 -60.3419 179.9163 60.1818 61.1654 -58.5764 -178.3109 178.0476 58.3059 -61.4287 -179.9767 -0.0137 0.0008 179.9639 -60.0846 119.9777 119.9376 -60.0001 0.0052 179.9091 179.9833 -0.1128 -0.0064 179.8981 -179.9704 -0.0659 -60.0283 120.043 119.9352 -59.9935 -0.0056 179.9827 -179.9109 0.0774 0.006 179.9792 -179.9 0.0733 178.9031 -1.0742 59.8121 -120.1652 -61.9522 118.0704 0.0 -179.9732 -179.9883 0.0385</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">249</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 18528 NPrTT= 94104 LenC2= 14905 LenP2D= 44838.</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= 288 RedAO= T EigKep= 6.66D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 23 out of a maximum of 249</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="138">0.00128 0.00287 0.00411 0.00423 0.00481 0.00489 0.00497 0.00504 0.00822 0.01233 0.01388 0.01753 0.01962 0.02134 0.02151 0.02153 0.02157 0.02157 0.02159 0.02178 0.02278 0.03192 0.03509 0.03630 0.03639 0.03728 0.03807 0.04130 0.04773 0.04889 0.04926 0.04939 0.04973 0.05462 0.05510 0.05523 0.05557 0.05575 0.05601 0.05609 0.05660 0.06422 0.06815 0.07495 0.08170 0.08324 0.08345 0.08618 0.11016 0.11384 0.11500 0.12079 0.12191 0.12205 0.12463 0.13049 0.13622 0.14151 0.15755 0.15873 0.15963 0.15996 0.15999 0.16002 0.16005 0.16010 0.16054 0.16097 0.18563 0.21313 0.21867 0.21955 0.21999 0.22019 0.22295 0.22552 0.23096 0.23231 0.23755 0.24220 0.24480 0.24849 0.24971 0.25039 0.25195 0.25422 0.27528 0.29498 0.29852 0.30016 0.30191 0.30341 0.30938 0.31384 0.31722 0.33794 0.33926 0.33995 0.34014 0.34055 0.34089 0.34104 0.34110 0.34125 0.34162 0.34186 0.34227 0.34252 0.34278 0.34283 0.34289 0.34291 0.34295 0.34391 0.34757 0.35164 0.35205 0.35271 0.35340 0.36011 0.37350 0.38928 0.41173 0.41555 0.42288 0.42696 0.45520 0.46410 0.46547 0.46927 0.48777 0.49907 0.52013 0.53233 0.86913 0.91286 0.93713 0.94263</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.43160292D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00198402 0.00000168 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000051 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="239">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 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 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</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">0.000126 0.000018 0.007486 0.001984</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">-2.558449e-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 21 21 21 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">11 17 12 22 20 21 17 20 22 9 11 25 26 10 12 27 28 13 29 30 14 31 32 33 34 35 36 37 38 39 40 41 42 16 17 18 19 20 23 43 24 44 22 45 46 24 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.5001 1.3869 1.4988 1.391 1.4059 1.4754 1.2549 1.2523 1.2488 1.5461 1.5292 1.11 1.108 1.5479 1.5275 1.1068 1.107 1.5433 1.1065 1.109 1.5436 1.109 1.1088 1.1036 1.1049 1.1061 1.1055 1.107 1.1055 1.1064 1.1061 1.1049 1.106 1.423 1.5007 1.4162 1.4172 1.4965 1.4105 1.0946 1.4108 1.0947 1.5214 1.1069 1.1021 1.4139 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">11 12 20 9 9 9 11 11 25 10 10 10 12 12 27 7 7 7 13 13 29 8 8 8 14 14 31 1 1 1 7 7 33 2 2 2 8 8 35 9 9 9 37 37 38 10 10 10 40 40 41 16 16 17 15 15 19 1 1 4 15 15 23 16 16 24 3 3 5 3 3 3 22 22 45 2 2 6 18 18 24 19 19 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">17 22 21 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 17 18 18 19 20 20 4 15 15 23 43 43 24 44 44 5 16 16 22 45 46 45 46 46 6 21 21 24 47 47 23 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">116.8101 116.2018 115.3425 114.1124 109.3354 109.737 107.2689 109.3591 106.7462 111.4791 109.804 109.7711 109.3379 109.3541 106.9866 112.3611 109.0226 108.8065 109.674 109.9145 106.9052 112.2913 109.4971 109.5029 109.4938 109.4858 106.3958 107.1861 106.6024 108.0102 112.4994 112.5956 109.6402 107.2058 108.2712 108.0646 112.3966 112.4719 108.2654 111.2231 111.3943 110.9664 107.8188 107.6522 107.6105 111.0302 111.2786 111.0265 107.8371 107.6896 107.8189 123.814 119.3483 116.7049 119.5875 124.2693 116.0574 124.3094 111.0197 124.4733 120.7343 118.1987 121.0605 120.5576 118.7864 120.6499 122.8418 111.2997 125.525 108.7192 109.6602 109.2445 110.304 110.2842 108.6142 124.0071 108.9021 127.038 119.8338 119.9122 120.2471 119.8418 119.8332 120.3214</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">17 17 17 11 11 22 22 22 12 12 21 21 20 20 20 11 11 11 25 25 25 26 26 26 9 9 9 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 10 10 10 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 17 17 18 18 16 16 18 18 16 16 17 17 15 15 20 20 15 15 19 19 15 15 43 43 16 16 44 44 3 3 45 45 46 46 18 18 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">11 11 11 17 17 12 12 12 22 22 20 20 21 21 21 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">7 33 34 4 15 8 35 36 6 21 5 16 22 45 46 13 29 30 13 29 30 13 29 30 1 33 34 1 33 34 1 33 34 14 31 32 14 31 32 14 31 32 2 35 36 2 35 36 2 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 19 20 19 20 1 4 1 4 23 43 23 43 24 44 24 44 3 5 3 5 24 47 24 47 23 48 23 48 2 6 2 6 2 6 19 48 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">163.7753 -75.5475 42.2108 -5.8001 179.1187 179.0835 57.5981 -59.4578 1.7099 -175.81 -0.9121 -174.6127 -149.5089 -28.8368 90.0932 177.9501 -60.2536 56.0 57.8358 179.6321 -64.1143 -58.9276 62.8687 179.1223 63.2604 -53.6008 -178.1025 -175.4736 67.6652 -56.8365 -60.0668 -176.9279 58.5703 179.9409 58.0877 -58.2121 -58.7325 179.4144 63.1146 58.6161 -63.2371 -179.5368 -179.7079 -60.8531 61.6472 58.6946 177.5494 -59.9503 -58.1409 60.7139 -176.7857 -60.0093 179.6785 59.804 178.5661 58.2539 -61.6207 61.3088 -59.0034 -178.878 -59.7884 -179.915 59.9839 62.0666 -58.06 -178.1611 178.3547 58.2282 -61.873 172.1121 -11.3958 -3.5557 172.9364 -33.622 151.3065 142.1511 -32.9204 2.0231 -178.8922 -173.9482 5.1364 2.3954 -178.495 -174.378 4.7316 -46.3993 140.1046 130.2053 -43.2908 0.717 179.7641 -178.3413 0.7058 0.3498 179.6628 -178.7432 0.5698 -142.9358 39.6398 96.7899 -80.6345 -23.1831 159.3925 -1.9108 178.7796 179.0453</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.9368"
                                 y3="1.5121"
                                 z3="-0.7897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.3484"
                                 y3="-0.5789"
                                 z3="0.4390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.2181"
                                 y3="-0.8920"
                                 z3="0.4949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.6533"
                                 y3="0.0163"
                                 z3="-2.5164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.2150"
                                 y3="0.1256"
                                 z3="2.3032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.8913"
                                 y3="-1.6416"
                                 z3="-1.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0694"
                                 y3="3.7380"
                                 z3="-0.6264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.7393"
                                 y3="-0.4497"
                                 z3="0.2396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.4104"
                                 y3="3.4638"
                                 z3="0.7225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.9613"
                                 y3="-0.8254"
                                 z3="-0.5938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.1540"
                                 y3="2.4785"
                                 z3="-1.4769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.4528"
                                 y3="-0.9770"
                                 z3="-0.3798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.2890"
                                 y3="4.7325"
                                 z3="1.5513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="8.2392"
                                 y3="-0.2604"
                                 z3="0.0050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9417"
                                 y3="-0.5978"
                                 z3="-0.6066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.5440"
                                 y3="-0.9938"
                                 z3="0.6705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.1084"
                                 y3="0.3192"
                                 z3="-1.4244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.1435"
                                 y3="-1.0651"
                                 z3="-1.1389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.3479"
                                 y3="-1.8569"
                                 z3="1.4151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.2941"
                                 y3="-0.5236"
                                 z3="1.2537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.0718"
                                 y3="-0.4881"
                                 z3="0.9669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.1188"
                                 y3="-0.9836"
                                 z3="0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.9475"
                                 y3="-1.9282"
                                 z3="-0.3941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.5497"
                                 y3="-2.3240"
                                 z3="0.8827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.5064"
                                 y3="4.5045"
                                 z3="-1.1709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.0802"
                                 y3="4.1277"
                                 z3="-0.4543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.8396"
                                 y3="-0.8405"
                                 z3="1.2599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.6703"
                                 y3="0.6406"
                                 z3="0.3423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.9924"
                                 y3="2.7297"
                                 z3="1.2897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.5888"
                                 y3="3.0405"
                                 z3="0.5694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.8467"
                                 y3="-0.4455"
                                 z3="-1.6157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.0452"
                                 y3="-1.9163"
                                 z3="-0.6607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.1502"
                                 y3="2.0784"
                                 z3="-1.6623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.6266"
                                 y3="2.7175"
                                 z3="-2.4365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.3220"
                                 y3="-0.5640"
                                 z3="-1.3869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.4837"
                                 y3="-2.0713"
                                 z3="-0.4386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.3193"
                                 y3="5.4820"
                                 z3="1.0350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.1864"
                                 y3="4.5131"
                                 z3="2.5125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.2739"
                                 y3="5.1666"
                                 z3="1.7506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.2003"
                                 y3="0.8324"
                                 z3="0.0533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="9.1017"
                                 y3="-0.5428"
                                 z3="-0.6069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.4008"
                                 y3="-0.6439"
                                 z3="1.0175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.4655"
                                 y3="-0.7630"
                                 z3="-2.1321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.0492"
                                 y3="-2.1747"
                                 z3="2.4108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.1166"
                                 y3="0.6044"
                                 z3="1.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.2546"
                                 y3="-0.9339"
                                 z3="1.9498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.8833"
                                 y3="-2.2918"
                                 z3="-0.8084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.1755"
                                 y3="-2.9963"
                                 z3="1.4623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1889999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,9,8,7,23,24,18,19,12,11,21,15,16,22,17,20,6,4,5,2,1,3/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:48OOOO1O1O1CCCCCCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s9;s10;;s15;s1s4s15;s15;s16;s3s5s16;s3;s2s6s21;s18;s19s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.815094 0.000000 3.222394 3.580653 0.000000 2.302017 5.840005 3.457273 0.000000 3.465459 4.979576 2.302014 4.840723 0.000000 4.964385 2.308265 2.692820 4.196086 4.867696 0.000000 2.394510 6.267987 4.839310 4.214747 4.653299 6.151966 0.000000 7.989407 2.402677 5.979249 7.903368 7.276792 4.215276 8.040223 0.000000 2.902719 5.527420 4.365979 4.890862 3.780155 5.859676 1.526105 7.305305 0.000000 9.202090 3.765698 7.261783 8.866577 8.726333 5.151453 9.236765 1.526103 8.629707 0.000000 1.420897 5.769746 4.015492 2.718877 4.452978 5.145376 1.522119 7.683639 2.522126 8.806459 0.000000 6.869543 1.431299 4.752855 6.544934 6.366959 2.718407 7.265448 1.522099 6.677311 2.522172 6.676849 0.000000 4.308886 6.532906 5.723286 6.375738 4.758819 7.204212 2.518021 8.057056 1.520279 9.383952 3.872820 7.668912 0.000000 10.359743 4.920338 8.494989 10.212521 9.737177 6.573963 10.150660 2.518009 9.444578 1.520136 9.895949 3.872778 10.002514 0.000000 2.344148 6.376441 2.952601 2.384204 3.460020 4.960193 4.722823 8.723402 4.966949 9.905623 3.662911 7.407689 6.332886 11.202697 0.000000 2.963176 5.911524 2.334740 3.459766 2.384325 4.784118 5.123117 8.312327 4.942181 9.590492 4.312806 7.075212 6.217021 10.828581 1.394979 0.000000 1.362094 5.835710 2.953634 1.221200 3.838052 4.474485 3.661218 8.058939 4.169040 9.179295 2.361400 6.769097 5.625142 10.461928 1.484613 2.510443 0.000000 3.410781 7.671683 4.255353 3.044344 4.673535 6.063826 5.725602 9.997435 6.157254 11.120754 4.648490 8.630201 7.463680 12.461433 1.395004 2.416074 2.477787 0.000000 4.266440 6.886689 3.401977 4.673033 3.044387 5.773776 6.376691 9.270341 6.117062 10.553638 5.654428 8.052752 7.266059 11.781260 2.416113 1.394857 3.786097 2.789775 0.000000 2.955101 4.713767 1.367213 3.825463 1.236595 4.059991 4.663314 7.106516 4.118550 8.464985 4.060592 5.991724 5.359606 9.618333 2.486123 1.457210 2.923289 3.759899 2.453942 0.000000 4.017228 2.338767 1.431699 4.451288 2.718783 2.424361 4.998326 4.723981 4.227785 6.102112 4.441515 3.672027 5.426598 7.235242 4.312322 3.663004 4.060015 5.653908 4.648467 2.383484 0.000000 4.827733 1.365495 2.389578 4.645748 4.198694 1.223502 5.732018 3.667204 5.166419 4.881872 4.989149 2.365419 6.392511 6.162979 5.111832 4.710148 4.648438 6.366332 5.712927 3.663364 1.506033 0.000000 4.588734 8.446101 4.922525 4.374585 5.042329 6.871718 6.870185 10.807184 7.134826 11.961420 5.914567 9.448313 8.357699 13.297740 2.416269 2.789855 3.764680 1.395021 2.415990 4.246820 6.337048 7.140285 0.000000 4.933541 8.100755 4.578621 5.041827 4.374767 6.745600 7.151064 10.478077 7.117450 11.701665 6.337389 9.189849 8.270114 12.984020 2.789883 2.416049 4.274244 2.415925 1.394975 3.738718 5.914295 6.858351 1.394676 0.000000 3.338535 6.579682 5.655106 4.823867 5.634381 6.599404 1.095888 8.095825 2.162692 9.192792 2.148883 7.434134 2.740369 10.028586 5.681777 6.146045 4.488586 6.652065 7.431617 5.637459 5.655701 6.196148 7.855343 8.197192 0.000000 2.640913 7.240150 5.437443 4.619319 4.936515 7.025474 1.096905 9.087281 2.147988 10.310256 2.150213 8.291176 2.756195 11.223030 4.805801 5.264033 3.930211 5.629481 6.396652 5.016952 5.767194 6.630791 6.700668 7.036365 1.769842 0.000000 8.379020 2.635980 6.106030 8.434340 7.196472 4.620137 8.500298 1.097177 7.607779 2.166712 8.210742 2.151851 8.288726 2.769363 8.980755 8.405691 8.468830 10.269711 9.244853 7.140738 4.789776 3.929518 10.967239 10.501457 8.645781 9.504984 0.000000 7.740084 2.624452 6.086494 7.886510 7.177584 4.614717 7.480362 1.097298 6.714903 2.166130 7.297838 2.149503 7.329296 2.743140 8.752176 8.381748 7.983276 10.070454 9.418935 7.119612 4.776012 3.919867 10.948913 10.655012 7.441177 8.536082 1.750517 0.000000 2.588116 5.523864 3.787870 4.720776 2.803225 5.716162 2.166573 7.518449 1.095145 8.913341 2.782677 6.795370 2.138788 9.788442 4.297439 4.081093 3.797671 5.498003 5.157616 3.267458 3.836582 5.012001 6.338299 6.193538 3.072566 2.485809 7.708660 7.046522 0.000000 3.249895 4.553290 4.015121 4.867747 3.841406 5.107536 2.160109 6.230402 1.095912 7.543671 2.746004 5.654360 2.144184 8.351234 5.204290 5.108839 4.319213 6.493759 6.340137 4.088568 3.583617 4.342062 7.501129 7.435066 2.524164 3.058354 6.565809 5.624299 1.765113 0.000000 9.036833 4.059272 7.386839 8.560054 8.981923 5.134554 9.008053 2.160669 8.568273 1.096238 8.519404 2.746033 9.368019 2.144758 9.841456 9.680526 8.989726 11.017973 10.728824 8.632044 6.326224 5.026660 11.949638 11.817305 8.875158 10.097156 3.072353 2.529287 8.942859 7.489204 0.000000 9.614931 4.082194 7.425640 9.101784 9.010270 5.172468 9.890350 2.160285 9.297564 1.096165 9.338487 2.771593 10.143470 2.147277 10.073705 9.725012 9.453523 11.231217 10.598538 8.668821 6.353766 5.057836 11.995669 11.704273 9.925404 10.947395 2.509885 3.071497 9.486432 8.232139 1.764846 0.000000 2.067381 4.870001 3.671702 2.690920 4.546693 4.294475 2.161548 6.685411 2.770254 7.755461 1.096388 5.671674 4.170220 8.867463 4.008618 4.539895 2.643091 5.109010 5.931464 4.072096 3.872066 4.159579 6.377716 6.724117 2.500863 3.063298 7.275777 6.321702 3.138120 2.540126 7.438337 8.290634 0.000000 2.064259 6.624604 4.858546 2.702513 5.417759 5.782389 2.151361 8.452760 3.466322 9.470993 1.096040 7.405299 4.663898 10.590695 4.008645 4.926339 2.647323 4.725105 6.222767 4.922688 5.398182 5.803805 6.064842 6.706588 2.459667 2.474578 9.059077 8.079603 3.779805 3.748034 9.081580 9.991280 1.785383 0.000000 6.621134 2.069307 4.925572 6.108742 6.689601 2.686616 6.939219 2.160395 6.562648 2.768256 6.265100 1.096325 7.612309 4.168215 7.305570 7.180500 6.490878 8.483943 8.267416 6.206044 4.013718 2.639293 9.421800 9.325006 7.003556 7.991868 3.063513 2.501821 6.801139 5.545837 2.537814 3.126004 5.201797 6.874281 0.000000 7.361172 2.070349 4.936506 6.807209 6.694701 2.687427 8.038666 2.160110 7.479151 2.777563 7.318634 1.096314 8.545763 4.192842 7.572053 7.195810 7.081107 8.713865 8.050847 6.216287 4.015347 2.640472 9.432391 9.133017 8.287250 9.028435 2.497646 3.061409 7.484938 6.505137 3.100413 2.575779 6.339596 8.016232 1.788120 0.000000 4.917278 6.801851 6.419376 6.810101 5.714318 7.573969 2.780337 8.074288 2.168698 9.303357 4.183452 7.797831 1.094689 9.836711 7.091752 7.089946 6.212639 8.216261 8.212934 6.222389 6.017723 6.790016 9.202857 9.201304 2.550153 3.132051 8.396326 7.249289 3.059507 2.500067 9.206977 10.141399 4.368106 4.845647 7.644692 8.750204 0.000000 4.941508 6.342406 5.783549 6.992535 4.610627 7.289487 3.468502 7.786537 2.159005 9.167767 4.674568 7.530522 1.094553 9.691308 6.755375 6.416697 6.193068 7.949659 7.366985 5.398593 5.308937 6.343378 8.734735 8.475425 3.747997 3.753387 7.885982 7.055436 2.462788 2.471055 9.273044 9.922173 4.844587 5.568101 7.621381 8.398220 1.771845 0.000000 4.499770 7.489775 6.276793 6.699017 5.071540 7.996576 2.780800 9.111033 2.168444 10.450780 4.202025 8.664728 1.094619 11.090470 6.447190 6.382029 5.854426 7.444320 7.331002 5.711891 6.171882 7.237720 8.272319 8.221509 3.092345 2.567298 9.323514 8.407729 2.496027 3.063525 10.429371 11.188801 4.737886 4.863568 8.602196 9.504196 1.774781 1.772013 0.000000 10.194775 5.067688 8.604535 10.215812 9.706157 6.858366 9.738164 2.781188 9.028635 2.168447 9.620503 4.183929 9.461659 1.094558 11.252782 10.915857 10.426709 12.545567 11.935148 9.665574 7.307113 6.347038 13.441939 13.161051 9.528358 10.807652 3.134866 2.553666 9.467532 7.942103 2.500164 3.065845 8.615489 10.311191 4.366385 4.741999 9.202862 9.155207 10.555879 0.000000 11.229627 5.847706 9.391197 10.937496 10.740100 7.304320 11.035257 3.468568 10.406738 2.159015 10.726814 4.674652 10.985075 1.094567 12.043526 11.724226 11.272874 13.266165 12.681005 10.561007 8.182856 7.023452 14.118946 13.847466 10.867793 12.119065 3.770260 3.751789 10.779481 9.310918 2.472280 2.473578 9.673790 11.361048 4.842972 4.867295 10.776112 10.713326 12.075104 1.771881 0.000000 10.713556 5.085827 8.638293 10.677511 9.731843 6.888118 10.563529 2.779645 9.726123 2.168269 10.356912 4.201203 10.232460 1.094689 11.458278 10.955888 10.832069 12.735263 11.817843 9.698523 7.330830 6.372228 13.484033 13.059723 10.518238 11.609725 2.580146 3.092162 9.984362 8.648869 3.064038 2.504597 9.365460 11.125551 4.735413 4.416036 10.140888 9.813564 11.309251 1.774639 1.772049 0.000000 3.656835 8.228091 4.995816 2.943376 5.570211 6.516030 5.836063 10.481463 6.516012 11.530049 4.680026 9.091338 7.823753 12.892991 2.162500 3.405877 2.688478 1.086920 3.876632 4.645291 6.351461 6.925771 2.147245 3.396002 6.659199 5.694174 10.849274 10.527449 5.997507 6.878275 11.328431 11.661532 5.188071 4.501766 8.821286 9.201509 8.480852 8.429099 7.773148 12.951593 13.654437 13.246729 0.000000 5.007307 6.882141 3.651181 5.570127 2.944019 6.028092 6.935720 9.215610 6.450295 10.538422 6.352815 8.093327 7.487780 11.699589 3.406299 2.162960 4.670482 3.876735 1.087031 2.673086 4.681037 5.823891 3.395846 2.146830 7.994130 6.990565 9.061756 9.393311 5.435111 6.619978 10.822739 10.554515 6.563780 7.032335 8.446980 8.054462 8.477303 7.430082 7.581704 11.880728 12.625925 11.635598 4.963541 0.000000 3.657521 2.589293 2.069661 4.520706 2.710016 3.111585 4.155478 4.803156 3.254102 6.226502 3.852352 3.944101 4.394602 7.244620 4.529981 4.008475 4.049270 5.921431 5.114276 2.672905 1.094175 2.128981 6.719534 6.379505 4.752975 4.976979 4.945515 4.602186 3.007384 2.530845 6.388900 6.654732 3.302397 4.883868 4.168138 4.537425 4.942410 4.290447 5.203865 7.151327 8.227059 7.390394 6.548843 5.200602 0.000000 4.865471 2.606250 2.070588 5.413474 2.710416 3.101222 5.819315 4.824082 4.859862 6.248848 5.402601 3.956940 5.886390 7.281517 4.925147 4.008685 4.925977 6.220672 4.724494 2.673719 1.094644 2.129294 6.704368 6.063083 6.512763 6.520765 4.637554 4.955957 4.348184 4.259654 6.650031 6.427353 4.908633 6.393251 4.547454 4.174353 6.547932 5.579202 6.606746 7.413452 8.262364 7.212590 7.029272 4.502755 1.809185 0.000000 5.481320 9.471764 5.979341 5.112484 6.108920 7.804135 7.717852 11.814248 8.088462 12.929816 6.750476 10.428200 9.284674 14.291019 3.400496 3.875935 4.631052 2.154281 3.400198 5.332874 7.401246 8.148965 1.086081 2.153914 8.673647 7.469869 11.992102 11.975339 7.316993 8.498225 12.888501 12.934795 7.259217 6.772244 10.366682 10.375937 10.114462 9.704447 9.133607 14.451676 15.088069 14.494309 2.469730 4.290581 7.790021 7.771819 0.000000 5.990522 8.918959 5.471723 6.108331 5.112625 7.605667 8.159260 11.274441 8.061413 12.499691 7.401675 10.008749 9.144406 13.768190 3.875953 3.400257 5.360287 3.400117 2.154201 4.606845 6.750203 7.706053 2.153844 1.086070 9.219340 8.000351 11.225902 11.494034 7.093320 8.394485 12.669410 12.450664 7.795470 7.774500 10.209629 9.887830 10.112220 9.286764 9.051991 13.984143 14.633513 13.785774 4.290855 2.468974 7.263767 6.770328 2.480601 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3148143 0.1095233 0.0952195</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="288">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</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.3168 1.7826 -13.1419</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.6022 -2.8439 -19.7583 5.3168 1.7826 -13.1419</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-52.8453 -22.1243 1.3922 -43.9025 -83.5143 -32.4234 -22.4633 -15.7005 3.6682 9.3301</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10348.7561 -3294.8549 -1371.3656 170.6191 -3.3925 37.6928 -110.1499 12.7577 -80.2058 -2291.0926 -2059.5146 -735.5633 -57.5345 -17.4257 36.7480</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">
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                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
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                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
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                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
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                           <bond atomRefs2="a10 a32" order="S"/>
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                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
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                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
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                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1889999999998</scalar>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3">
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                        </formula>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.885265 3.920631 10.310336 0.000000 2.380895 6.345622 2.976865 2.441061 3.662521 4.953278 4.790504 8.674736 5.157990 9.876880 3.778161 7.390656 6.504948 11.186037 0.000000 2.882558 5.945797 2.396805 3.692097 2.446546 4.980469 5.082392 8.346399 5.024214 9.681553 4.353553 7.189018 6.268549 10.893612 1.423030 0.000000 1.386938 5.894269 3.049677 1.254948 4.180314 4.076237 3.712536 8.122578 4.367127 9.178567 2.459803 6.713764 5.799437 10.584514 1.500656 2.579489 0.000000 3.578275 7.615353 4.289240 2.929360 4.863489 6.231071 5.912149 9.885780 6.447259 11.057315 4.862486 8.621901 7.743661 12.355207 1.416157 2.450698 2.483455 0.000000 4.229361 6.978593 3.522145 4.881493 2.978995 6.291578 6.347340 9.345337 6.207098 10.745303 5.720626 8.308500 7.311132 11.865404 2.454612 1.417232 3.855747 2.817915 0.000000 2.860375 4.762892 1.405927 4.259274 1.252282 4.066657 4.615453 7.190416 4.154490 8.575527 4.107793 6.088747 5.369336 9.750597 2.581237 1.496503 3.110602 3.852721 2.472116 0.000000 3.871320 2.370789 1.475361 5.108730 2.731148 2.482537 4.888419 4.785674 4.094479 6.200227 4.416033 3.771111 5.308575 7.341964 4.426417 3.753050 4.310164 5.761090 4.743713 2.434952 0.000000 4.125302 1.391030 2.435555 5.045666 4.120631 1.248842 4.769918 3.729244 4.155709 4.984528 4.186907 2.454071 5.415792 6.279903 5.093589 4.792888 4.558611 6.406799 5.953983 3.664308 1.521362 0.000000 4.737063 8.430514 4.996511 4.332871 5.153835 7.310852 7.037701 10.723512 7.412312 11.980192 6.121129 9.558480 8.618463 13.198961 2.456971 2.834930 3.795200 1.410507 2.444316 4.324687 6.439707 7.303378 0.000000 4.995061 8.156817 4.691224 5.141522 4.373713 7.341090 7.218631 10.486522 7.302718 11.845885 6.478904 9.425848 8.418641 12.981443 2.837682 2.456030 4.331401 2.443933 1.410834 3.785340 6.014084 7.114234 1.413872 0.000000 3.391929 6.411407 5.488193 4.843826 5.917573 4.371369 1.110028 8.123247 2.181513 8.802369 2.139745 6.688245 2.792188 10.271699 5.758245 6.139721 4.547173 6.829819 7.431473 5.650037 5.635889 5.263757 8.018448 8.276126 0.000000 2.669432 6.980791 5.139023 4.471669 5.067539 5.022147 1.107973 9.019572 2.185169 9.914176 2.165512 7.587297 2.806292 11.355324 4.798554 5.123150 3.879500 5.772069 6.260162 4.871774 5.601415 5.690715 6.815349 7.018655 1.780030 0.000000 8.037575 2.655210 5.934187 8.436163 7.500163 4.654887 8.539667 1.106825 7.843006 2.186771 7.962791 2.162902 8.826326 2.805774 8.631872 8.264928 8.224155 9.767324 9.160868 7.185083 4.855455 3.978651 10.514941 10.248182 8.787894 9.547025 0.000000 8.032224 2.650875 6.134503 8.867746 7.305515 4.651415 8.088681 1.106967 7.177393 2.186452 7.829152 2.163217 7.903097 2.804398 8.990088 8.513691 8.509641 10.261290 9.454245 7.237933 4.805175 3.966461 11.036646 10.676807 8.261805 9.102972 1.779418 0.000000 2.652496 5.169022 3.490969 4.948657 3.027711 3.845427 2.174861 7.345617 1.106531 8.473177 2.828785 6.081412 2.180856 9.778402 4.471950 4.122620 3.971255 5.784954 5.216662 3.205080 3.544070 3.997111 6.616113 6.368416 3.091136 2.527741 7.806548 7.239247 0.000000 3.361853 4.352558 3.966823 5.266526 4.292487 2.921870 2.173881 6.199056 1.109006 7.128430 2.793562 4.898368 2.185795 8.485360 5.470792 5.317241 4.606101 6.822796 6.562298 4.281376 3.580437 3.340787 7.833203 7.717440 2.529243 3.093099 6.842017 6.138410 1.779884 0.000000 8.806498 4.138167 7.556188 9.342470 9.027056 5.235727 8.488976 2.184416 7.884024 1.108978 8.203017 2.771212 8.567665 2.180573 10.084688 9.925477 9.273236 11.312463 11.058902 8.779340 6.425009 5.142080 12.301610 12.192774 8.346557 9.586383 3.100385 2.540215 8.262272 6.775433 0.000000 8.813201 4.141955 7.396175 8.936649 9.186144 5.240587 8.920791 2.184395 8.494918 1.108849 8.332392 2.772240 9.425910 2.180374 9.768997 9.714803 9.014345 10.868959 10.810955 8.737227 6.463781 5.152874 11.838260 11.821356 8.868558 10.010064 2.539839 3.100159 8.764170 7.419259 1.775834 0.000000 2.101020 4.621154 3.552718 2.990810 4.881156 2.324720 2.201855 6.520214 2.827747 7.333246 1.103617 5.001454 4.264276 8.833564 4.142081 4.630973 2.820586 5.300009 6.044794 4.181240 3.902127 3.354309 6.569853 6.884179 2.558328 3.104496 6.963039 6.882451 3.146053 2.587786 7.158848 7.238209 0.000000 2.120370 6.388597 4.682814 2.502848 5.677562 4.099173 2.204026 8.299878 3.548751 9.057070 1.104898 6.775554 4.766198 10.574604 4.038166 4.903033 2.607101 4.863676 6.225850 4.933859 5.390217 5.080597 6.200752 6.780290 2.488876 2.531484 8.711584 8.686708 3.850039 3.808098 8.855822 8.882263 1.805124 0.000000 6.233544 2.123511 5.133092 6.989964 6.601048 2.712112 6.015798 2.200971 5.406181 2.831020 5.704557 1.106077 6.281637 4.266329 7.609105 7.454345 6.788010 8.891949 8.650646 6.311003 4.071681 2.703040 9.902362 9.800130 6.029149 7.098505 3.103559 2.540610 5.722037 4.312217 2.604683 3.156662 4.691806 6.456254 0.000000 6.234969 2.120372 4.880763 6.425675 6.807361 2.713966 6.610951 2.201423 6.264361 2.838180 5.885004 1.105451 7.413401 4.272168 7.171681 7.157726 6.418217 8.305593 8.316766 6.240256 4.121407 2.712925 9.304787 9.318423 6.735867 7.660072 2.536203 3.103679 6.423318 5.268282 3.165266 2.614196 4.807925 6.488226 1.792169 0.000000 5.033810 6.734260 6.327292 7.019509 6.033232 5.387753 2.836636 8.274210 2.200953 9.003564 4.256619 7.096305 1.106993 10.292517 7.272941 7.170784 6.396582 8.493231 8.285219 6.292363 6.006733 5.860450 9.461265 9.360466 2.607571 3.174522 9.061185 8.067743 3.109142 2.551409 8.418976 9.375032 4.489192 4.944954 6.292243 7.529926 0.000000 5.074417 6.210364 5.685432 7.304869 4.911082 5.340293 3.531648 7.897513 2.201984 8.849142 4.773666 6.864057 1.105504 10.018306 6.994813 6.547515 6.438294 8.286205 7.493829 5.473663 5.207263 5.427803 9.060006 8.699445 3.811115 3.820596 8.587099 7.521146 2.528813 2.538469 8.391596 9.358409 4.954418 5.689737 6.211068 7.470157 1.787890 0.000000 4.580897 7.287779 6.033980 6.774193 5.203910 5.936410 2.830841 9.165916 2.197266 10.103582 4.271913 7.959212 1.106411 11.384631 6.544096 6.326320 5.945507 7.672962 7.256446 5.608291 5.981659 6.255374 8.469697 8.272922 3.151895 2.617637 9.810066 8.936316 2.544390 3.110795 9.658879 10.472507 4.826530 4.968725 7.331997 8.377569 1.786725 1.785048 0.000000 10.500144 5.154028 8.683093 11.141837 9.914749 6.974870 10.405976 2.831606 9.560475 2.198043 10.151532 4.246240 10.165382 1.106080 11.477017 11.068508 10.927127 12.701977 11.998187 9.832178 7.400319 6.466693 13.499933 13.182058 10.418116 11.462092 3.166991 2.616318 9.741985 8.481026 2.546821 3.107086 9.143065 10.919279 4.485260 4.832685 10.162924 9.763175 11.240254 0.000000 11.041658 5.949493 9.447458 11.377130 10.962901 7.433475 10.944445 3.531305 10.314035 2.200318 10.556179 4.736095 11.011565 1.104940 12.041684 11.825861 11.357991 13.194559 12.840551 10.709483 8.311325 7.163437 14.089974 13.934773 10.844079 12.037762 3.821478 3.819607 10.598138 9.209885 2.524206 2.525082 9.487369 11.183757 4.955053 4.963416 10.902029 10.757351 12.100512 1.786904 0.000000 10.506670 5.158626 8.544959 10.802429 10.062479 6.979270 10.763646 2.833065 10.073821 2.197951 10.257435 4.247783 10.903350 1.106020 11.200260 10.880462 10.707902 12.307542 11.770518 9.796049 7.435903 6.476589 13.078087 12.839013 10.843409 11.821309 2.619523 3.167587 10.174631 9.007352 3.107152 2.545283 9.206096 10.941129 4.829092 4.489508 10.972923 10.611281 11.951408 1.786097 1.786648 0.000000 3.864027 8.103084 4.988037 2.612854 5.791312 6.524927 6.071002 10.284657 6.834548 11.352112 4.914467 8.967235 8.148283 12.697152 2.160691 3.432667 2.636698 1.094591 3.912284 4.733442 6.438055 6.876605 2.186508 3.443493 6.873266 5.917861 10.194162 10.745240 6.317057 7.201369 11.579557 11.072910 5.370153 4.672289 9.201770 8.541018 8.794483 8.798348 8.074577 13.115908 13.476009 12.669200 0.000000 4.904230 7.010905 3.774770 5.826881 2.709187 6.630750 6.819450 9.342818 6.440351 10.805762 6.356527 8.425546 7.419174 11.836155 3.439774 2.168190 4.738713 3.912518 1.094687 2.631743 4.741693 6.113019 3.441267 2.182535 7.916927 6.755990 9.136029 9.337519 5.379726 6.768413 11.136749 10.969815 6.629233 6.984942 8.786175 8.559558 8.448882 7.443937 7.374938 11.879158 12.852347 11.723912 5.006802 0.000000 3.934691 2.946803 2.121479 5.598970 2.343718 2.966115 4.541735 5.244809 3.471163 6.638271 4.423036 4.274124 4.486534 7.752533 4.791736 3.995537 4.670255 6.173554 4.933128 2.526022 1.106866 2.169875 6.811722 6.285829 5.306410 5.195546 5.466539 5.064003 2.858919 3.043813 6.723256 7.031943 4.061910 5.486833 4.343713 4.800825 5.257178 4.250085 5.150168 7.677051 8.717601 7.952020 6.894585 4.807941 0.000000 4.854799 2.416820 2.112637 5.911959 3.110693 3.323288 5.983039 4.617021 5.130960 6.124295 5.490992 3.910361 6.254145 7.093061 5.027478 4.197755 5.134457 6.262847 4.940062 2.942285 1.102120 2.166051 6.768881 6.202918 6.732717 6.668168 4.480275 4.572105 4.525061 4.603283 6.502371 6.439103 4.956214 6.436603 4.428023 4.321516 6.973652 6.028796 6.919232 7.109740 8.123418 7.053670 7.008317 4.772859 1.794043 0.000000 5.674565 9.438198 6.054291 5.001810 6.231747 8.291224 7.938009 11.690280 8.411231 12.918547 6.993934 10.529687 9.599921 14.134140 3.446365 3.929905 4.655974 2.174649 3.438463 5.418725 7.503741 8.324742 1.095040 2.181271 8.882249 7.655521 11.446811 12.043180 7.645589 8.857056 13.261826 12.725340 7.471315 6.950292 10.893458 10.217437 10.420849 10.079788 9.401053 14.472319 15.009314 13.980886 2.521372 4.350490 7.901977 7.807398 0.000000 6.054679 9.000554 5.602863 6.217908 5.058503 8.338936 8.220535 11.302095 8.237048 12.697255 7.544981 10.315464 9.276623 13.772090 3.932625 3.445542 5.425303 3.438539 2.174078 4.644298 6.846268 8.028260 2.182050 1.095021 9.291958 7.973746 11.009089 11.451860 7.259633 8.672977 13.082457 12.698706 7.958797 7.854109 10.728033 10.240681 10.255363 9.495215 9.081066 13.941910 14.750404 13.582230 4.354483 2.513673 7.083149 6.920464 2.518303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3155504 0.1079674 0.0965669</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= 272 272 273 273 274 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 18528 NPrTT= 94104 LenC2= 14907 LenP2D= 44922.</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= 288 RedAO= T EigKep= 7.31D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48.</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">-1149.60854044681</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.43284593078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.175694516026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.95727273430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.524426803518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.04991034224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092637607943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19005518205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140144839805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19733042999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007275247940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19805559288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000725162890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19831386735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000258274471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19833403844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020171087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19825575778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000078280660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19825571871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19825610748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000388776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19825624799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19825628670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19825629073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19825629083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.19825629085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1150.19825629</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.146372991447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.840834753215e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.467742554935e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306686.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271510 IEndB=      271510 NGot=  2818572288 MDV=  1952334243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952334243 LenY=  1952250858</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.14760120e-01 3.76941317e-01 3.78717866e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012593345 -0.003083038 0.022875485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006349724 0.012548673 0.020964319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001427783 -0.011745846 -0.020027136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016091571 -0.002098213 -0.043545921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006932247 0.010596623 0.025025241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000622314 -0.018783993 -0.029483433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002503904 -0.008889250 0.003637845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006641189 0.001052877 0.002337284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745047 0.003167799 0.003395267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001523781 0.000614411 0.000972415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016304379 0.031541368 -0.015238119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026974844 -0.004027342 -0.010353514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003187381 0.001520082 0.004502753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005514336 -0.000401351 -0.001052673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000310425 0.005638714 -0.007623585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004990709 -0.005284998 0.000493379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016604509 -0.017368785 0.024732305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006264942 -0.000964238 -0.009266221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003233461 -0.005142766 0.010958832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003017007 0.004498967 0.001689250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009704136 0.005248346 0.005435467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017321879 0.006606660 0.013647794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009196692 -0.003069312 -0.005012859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005414085 -0.006788649 0.006890713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003549077 0.004378327 -0.004972971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006272169 0.003336241 -0.000342999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001073470 -0.003510686 0.005903724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000028839 0.006952391 -0.000656891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003122915 -0.006285644 0.001038567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008174525 -0.004586942 -0.002130928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001813184 0.001342732 -0.007775050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000379145 -0.007805680 -0.001811753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005865345 -0.003498955 -0.003834525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000949519 -0.002077078 -0.008305203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001548027 -0.000577615 -0.007430801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001016537 -0.006632544 -0.003663914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003774527 0.006461299 -0.002741457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002579476 0.000923562 0.006958024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006130469 0.003603156 0.001605663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000513428 0.007158995 0.001046735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007022055 -0.000651022 -0.002391148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789705 -0.001627922 0.006807063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000839071 0.002544091 -0.005211314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003469854 0.000135578 0.004674285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002385296 0.006843340 0.007589978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002513682 0.003883445 0.008773574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005319386 -0.001771273 -0.002591024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003162047 -0.003924534 0.003507474</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043545921</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009357517</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">-1150.22806286074</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22808974546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026884728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22808671440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003031058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22809007941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003365006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22809014850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22809016379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22809016453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22809016462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22809016457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000054</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">-1150.22809016</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.144717935410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.821745811298e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.459575024583e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306686.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271510 IEndB=      271510 NGot=  2818572288 MDV=  1952334243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952334243 LenY=  1952250858</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="288">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-18.820206 -18.817994 -18.796756 -18.775929 -18.771588 -18.752231 -10.044495 -10.041514 -10.024388 -9.977439 -9.963628 -9.943468 -9.940027 -9.936669 -9.927234 -9.926404 -9.925835 -9.923773 -9.907262 -9.906441 -9.891133 -9.890726 -9.882678 -9.875775 -1.026090 -1.016155 -0.998397 -0.946968 -0.940542 -0.921752 -0.802602 -0.742092 -0.725820 -0.717740 -0.704000 -0.698460 -0.666057 -0.656082 -0.609084 -0.595495 -0.579585 -0.558977 -0.537057 -0.534208 -0.526290 -0.512459 -0.502916 -0.486547 -0.469293 -0.458614 -0.449408 -0.439428 -0.436520 -0.423300 -0.416922 -0.410870 -0.408967 -0.401170 -0.398955 -0.395411 -0.387473 -0.385237 -0.375430 -0.371882 -0.366340 -0.364183 -0.359024 -0.340089 -0.337258 -0.332056 -0.330199 -0.325676 -0.322380 -0.317929 -0.312193 -0.306875 -0.304734 -0.303345 -0.293872 -0.289749 -0.277908 -0.273975 -0.270048 -0.268418 -0.253983 -0.246859 -0.243916 -0.240560 -0.234538 -0.219689 -0.093402 -0.069003 -0.064579 -0.031562 -0.007424 0.028799 0.052810 0.072872 0.073317 0.083146 0.084522 0.092574 0.097143 0.101364 0.104111 0.119355 0.124217 0.127597 0.129426 0.131726 0.138315 0.140475 0.142217 0.145449 0.150128 0.154408 0.162260 0.163744 0.167591 0.169237 0.173399 0.175911 0.178722 0.184051 0.188135 0.190145 0.195163 0.201339 0.204611 0.210408 0.214297 0.222139 0.227014 0.229350 0.236417 0.238631 0.241302 0.247653 0.250240 0.256166 0.258210 0.268409 0.272088 0.280001 0.281811 0.283667 0.287906 0.289321 0.298330 0.301797 0.306129 0.308511 0.313827 0.316761 0.321341 0.328050 0.333463 0.337682 0.345899 0.348990 0.356043 0.357820 0.359397 0.368563 0.372996 0.380610 0.387070 0.390444 0.400522 0.402412 0.406527 0.411114 0.417492 0.432371 0.435597 0.445801 0.448112 0.453820 0.459254 0.466555 0.472149 0.475216 0.481564 0.488282 0.500547 0.505760 0.520285 0.534927 0.536435 0.565634 0.572477 0.583005 0.593389 0.606845 0.615362 0.637283 0.660461 0.667543 0.673204 0.696730 0.701564 0.712277 0.734652 0.753443 0.759346 0.773025 0.778996 0.817560 0.829786 0.836492 0.843521 0.864340 0.869213 0.878825 0.889013 0.895439 0.912373 0.925722 0.937738 0.944172 0.950899 0.953112 0.961839 0.976909 0.982574 0.989313 1.000677 1.011279 1.016363 1.023787 1.057606 1.065483 1.070998 1.075325 1.090014 1.094314 1.097508 1.106352 1.118210 1.120411 1.127541 1.133301 1.164339 1.167899 1.170517 1.189975 1.193802 1.214699 1.225166 1.235537 1.263854 1.289590 1.301570 1.340300 1.364803 1.411068 1.425013 1.458023 1.663967 1.675280 1.696645 1.715801 1.762523 1.823305 22.271787 22.372056 22.470947 22.479769 22.502350 22.549929 22.560705 22.564572 22.571925 22.589676 22.592683 22.626326 22.648440 22.650153 22.665938 22.682071 22.687184 22.769340 41.490571 41.494373 41.510013 41.545401 41.550496 41.578873</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">29.115513 29.115528 29.115497 29.116608 29.116787 29.117100 15.956794 15.955483 15.955444 15.956572 15.958927 15.952793 15.952872 15.958291 15.954213 15.955663 15.955772 15.954228 15.957388 15.959056 15.957710 15.957477 15.958554 15.957694 2.453021 2.516339 2.491512 2.796169 2.846973 2.809213 1.531425 1.474877 1.551295 1.546552 1.584571 1.630444 1.583020 1.520523 1.683318 1.604285 1.593377 1.540077 1.659909 1.251632 1.496695 1.726150 1.421204 1.567316 1.497241 1.399399 1.191469 1.466154 1.580689 1.537917 1.452282 1.800851 1.544661 1.564775 1.622006 1.459233 1.326981 1.512330 1.438350 1.470813 1.311882 1.305322 1.526635 1.403361 1.207087 1.365076 1.545699 1.309729 1.826025 1.384037 1.976322 1.630460 1.336573 1.729573 1.065507 1.354625 1.309506 1.599917 2.199961 2.167151 1.680308 1.386330 2.339181 2.291419 2.085942 2.364328 1.875482 1.817084 2.224542 2.034951 2.034533 2.292019 1.917261 1.395437 1.970757 1.162500 1.241264 1.579152 1.575316 1.292599 1.192457 1.104533 1.173137 1.336714 1.785395 1.284251 1.370021 1.304968 1.394482 1.079958 1.746365 1.303055 1.671461 1.580241 1.474052 0.845742 1.524484 1.300639 1.210355 1.340772 1.166890 1.486455 1.390072 1.668966 1.324403 1.230467 1.627441 1.255590 1.650964 1.687142 1.568636 1.526355 1.491405 1.799768 1.295797 1.487642 1.468012 1.326765 1.313434 1.862596 1.292964 1.905506 1.525198 1.348228 1.455787 1.527718 1.724129 1.531942 1.717112 1.568122 1.548898 1.897496 1.580724 1.648771 1.533986 1.759442 1.714176 1.838426 1.981234 1.384687 1.701289 1.686543 1.811134 1.860004 1.762509 1.945366 2.348516 2.020069 1.831166 2.188306 2.096318 2.199510 2.300482 2.038751 2.010610 2.605638 2.262849 2.167548 2.498911 2.558620 2.205023 2.435006 2.300787 2.223460 2.038708 2.306513 2.451446 1.971259 1.847585 3.297023 2.082893 2.183373 2.343230 2.536185 2.360512 2.190005 2.587783 2.488953 2.528468 2.522281 2.469757 2.593290 2.628715 2.754630 2.518934 2.709269 2.915889 2.717226 2.763939 2.757288 2.824148 2.876138 2.940146 2.921998 2.822341 2.930885 2.850823 2.955304 2.971873 3.047079 2.986846 2.951386 2.973810 2.445877 2.990561 2.957753 2.869926 2.854378 2.624264 2.637822 2.657139 2.621478 2.881966 2.642096 2.707423 2.641268 2.594261 2.759492 2.706317 2.989431 2.720672 2.820797 2.804924 2.953964 2.852115 2.723954 2.985677 2.740510 2.965765 2.860640 3.089082 2.841301 2.808509 2.901399 5.012563 5.013142 5.244761 5.042737 5.350355 5.460931 57.409959 57.406846 57.410616 57.408601 57.412294 57.400702 57.402390 57.403422 57.390526 57.401900 57.401513 57.391062 57.389639 57.372962 57.394745 57.375108 57.395300 57.383611 105.850869 105.849411 105.849459 105.840882 105.841473 105.837847</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.144717935410D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13058.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T10:47:54.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.230678 -0.232512 -0.215139 -0.189448 -0.220393 -0.180222 -0.381193 -0.378403 -0.348464 -0.354591 -0.276751 -0.264455 -0.697190 -0.690408 0.199432 0.228023 0.124866 -0.386023 -0.387243 0.116397 -0.372901 0.211090 -0.226218 -0.227037 0.194573 0.211266 0.211694 0.208889 0.256310 0.173362 0.201141 0.202995 0.218328 0.232368 0.224114 0.224730 0.202746 0.224324 0.214714 0.213754 0.222068 0.213979 0.261281 0.260259 0.260050 0.261612 0.242443 0.242457</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.75223 -10.04450 -10.04151 -10.02439 -9.97744 -9.96363 -9.94347 -9.94003 -9.93667 -9.92723 -9.92640 -9.92584 -9.92377 -9.90726 -9.90644 -9.89113 -9.89073 -9.88268 -9.87578 -1.02609 -1.01616 -0.99840 -0.94697 -0.94054 -0.92175 -0.80260 -0.74209 -0.72582 -0.71774 -0.70400 -0.69846 -0.66606 -0.65608 -0.60908 -0.59550 -0.57958 -0.55898 -0.53706 -0.53421 -0.52629 -0.51246 -0.50292 -0.48655 -0.46929 -0.45861 -0.44941 -0.43943 -0.43652 -0.42330 -0.41692 -0.41087 -0.40897 -0.40117 -0.39895 -0.39541 -0.38747 -0.38524 -0.37543 -0.37188 -0.36634 -0.36418 -0.35902 -0.34009 -0.33726 -0.33206 -0.33020 -0.32568 -0.32238 -0.31793 -0.31219 -0.30687 -0.30473 -0.30334 -0.29387 -0.28975 -0.27791 -0.27397 -0.27005 -0.26842 -0.25398 -0.24686 -0.24392 -0.24056 -0.23454 -0.21969</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.09340 -0.06900 -0.06458 -0.03156 -0.00742 0.02880 0.05281 0.07287 0.07332 0.08315 0.08452 0.09257 0.09714 0.10136 0.10411 0.11936 0.12422 0.12760 0.12943 0.13173 0.13831 0.14048 0.14222 0.14545 0.15013 0.15441 0.16226 0.16374 0.16759 0.16924 0.17340 0.17591 0.17872 0.18405 0.18813 0.19014 0.19516 0.20134 0.20461 0.21041 0.21430 0.22214 0.22701 0.22935 0.23642 0.23863 0.24130 0.24765 0.25024 0.25617 0.25821 0.26841 0.27209 0.28000 0.28181 0.28367 0.28791 0.28932 0.29833 0.30180 0.30613 0.30851 0.31383 0.31676 0.32134 0.32805 0.33346 0.33768 0.34590 0.34899 0.35604 0.35782 0.35940 0.36856 0.37300 0.38061 0.38707 0.39044 0.40052 0.40241 0.40653 0.41111 0.41749 0.43237 0.43560 0.44580 0.44811 0.45382 0.45925 0.46655 0.47215 0.47522 0.48156 0.48828 0.50055 0.50576 0.52029 0.53493 0.53643 0.56563 0.57248 0.58301 0.59339 0.60685 0.61536 0.63728 0.66046 0.66754 0.67320 0.69673 0.70156 0.71228 0.73465 0.75344 0.75935 0.77303 0.77900 0.81756 0.82979 0.83649 0.84352 0.86434 0.86921 0.87883 0.88901 0.89544 0.91237 0.92572 0.93774 0.94417 0.95090 0.95311 0.96184 0.97691 0.98257 0.98931 1.00068 1.01128 1.01636 1.02379 1.05761 1.06548 1.07100 1.07533 1.09001 1.09431 1.09751 1.10635 1.11821 1.12041 1.12754 1.13330 1.16434 1.16790 1.17052 1.18998 1.19380 1.21470 1.22517 1.23554 1.26385 1.28959 1.30157 1.34030 1.36480 1.41107 1.42501 1.45802 1.66397 1.67528 1.69664 1.71580 1.76252 1.82331 22.27179 22.37206 22.47095 22.47977 22.50235 22.54993 22.56070 22.56457 22.57192 22.58968 22.59268 22.62633 22.64844 22.65015 22.66594 22.68207 22.68718 22.76934 41.49057 41.49437 41.51001 41.54540 41.55050 41.57887</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="288">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="288">-18.82021 -18.81799 -18.79676 -18.77593 -18.77159 -18.75223 -10.04450 -10.04151 -10.02439 -9.97744 -9.96363 -9.94347 -9.94003 -9.93667 -9.92723 -9.92640 -9.92584 -9.92377 -9.90726 -9.90644 -9.89113 -9.89073 -9.88268 -9.87578 -1.02609 -1.01616 -0.99840 -0.94697 -0.94054 -0.92175 -0.80260 -0.74209 -0.72582 -0.71774 -0.70400 -0.69846 -0.66606 -0.65608 -0.60908 -0.59550 -0.57958 -0.55898 -0.53706 -0.53421 -0.52629 -0.51246 -0.50292 -0.48655 -0.46929 -0.45861 -0.44941 -0.43943 -0.43652 -0.42330 -0.41692 -0.41087 -0.40897 -0.40117 -0.39895 -0.39541 -0.38747 -0.38524 -0.37543 -0.37188 -0.36634 -0.36418 -0.35902 -0.34009 -0.33726 -0.33206 -0.33020 -0.32568 -0.32238 -0.31793 -0.31219 -0.30687 -0.30473 -0.30334 -0.29387 -0.28975 -0.27791 -0.27397 -0.27005 -0.26842 -0.25398 -0.24686 -0.24392 -0.24056 -0.23454 -0.21969 -0.09340 -0.06900 -0.06458 -0.03156 -0.00742 0.02880 0.05281 0.07287 0.07332 0.08315 0.08452 0.09257 0.09714 0.10136 0.10411 0.11936 0.12422 0.12760 0.12943 0.13173 0.13831 0.14048 0.14222 0.14545 0.15013 0.15441 0.16226 0.16374 0.16759 0.16924 0.17340 0.17591 0.17872 0.18405 0.18813 0.19014 0.19516 0.20134 0.20461 0.21041 0.21430 0.22214 0.22701 0.22935 0.23642 0.23863 0.24130 0.24765 0.25024 0.25617 0.25821 0.26841 0.27209 0.28000 0.28181 0.28367 0.28791 0.28932 0.29833 0.30180 0.30613 0.30851 0.31383 0.31676 0.32134 0.32805 0.33346 0.33768 0.34590 0.34899 0.35604 0.35782 0.35940 0.36856 0.37300 0.38061 0.38707 0.39044 0.40052 0.40241 0.40653 0.41111 0.41749 0.43237 0.43560 0.44580 0.44811 0.45382 0.45925 0.46655 0.47215 0.47522 0.48156 0.48828 0.50055 0.50576 0.52029 0.53493 0.53643 0.56563 0.57248 0.58301 0.59339 0.60685 0.61536 0.63728 0.66046 0.66754 0.67320 0.69673 0.70156 0.71228 0.73465 0.75344 0.75935 0.77303 0.77900 0.81756 0.82979 0.83649 0.84352 0.86434 0.86921 0.87883 0.88901 0.89544 0.91237 0.92572 0.93774 0.94417 0.95090 0.95311 0.96184 0.97691 0.98257 0.98931 1.00068 1.01128 1.01636 1.02379 1.05761 1.06548 1.07100 1.07533 1.09001 1.09431 1.09751 1.10635 1.11821 1.12041 1.12754 1.13330 1.16434 1.16790 1.17052 1.18998 1.19380 1.21470 1.22517 1.23554 1.26385 1.28959 1.30157 1.34030 1.36480 1.41107 1.42501 1.45802 1.66397 1.67528 1.69664 1.71580 1.76252 1.82331 22.27179 22.37206 22.47095 22.47977 22.50235 22.54993 22.56070 22.56457 22.57192 22.58968 22.59268 22.62633 22.64844 22.65015 22.66594 22.68207 22.68718 22.76934 41.49057 41.49437 41.51001 41.54540 41.55050 41.57887</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  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">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="288">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="288">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="288">1.13240 0.85928 0.94929 0.90490 1.18112 1.04084 1.19468 0.38939 0.23181 0.39580 1.13242 0.85924 0.95336 0.89901 0.98967 1.23015 1.19038 0.16477 0.44116 0.40564 1.13243 0.85923 0.95382 0.90322 0.95843 1.24814 1.20220 0.15366 0.44325 0.39953 1.13254 0.85915 0.97537 0.86329 1.08629 1.23992 1.04778 0.39575 0.43202 0.21720 1.13254 0.85913 0.97539 0.86833 1.30297 1.02624 1.04446 0.44682 0.34455 0.24461 1.13253 0.85914 0.97605 0.86064 1.29079 1.02330 1.06388 0.43803 0.33673 0.24690 1.17429 0.81422 0.72630 0.61507 0.91730 0.87119 0.87555 0.17581 0.10487 0.08814 1.17427 0.81424 0.72596 0.61249 0.85177 0.91955 0.89739 0.04317 0.18146 0.14665 1.17429 0.81429 0.72404 0.61217 0.90776 0.88250 0.86682 0.17382 0.09229 0.09633 1.17430 0.81432 0.72384 0.60880 0.85018 0.91167 0.89016 0.05392 0.16905 0.14999 1.17443 0.81409 0.74615 0.65929 0.90063 0.80188 0.87628 0.16526 0.04727 0.10777 1.17445 0.81414 0.74977 0.62375 0.76375 0.95647 0.85269 0.02804 0.18429 0.11960 1.17426 0.81436 0.72412 0.68994 0.91665 0.87624 0.90701 0.23142 0.15250 0.20682 1.17426 0.81438 0.72509 0.68566 0.88046 0.91153 0.90952 0.15970 0.21372 0.21026 1.17434 0.81378 0.75412 0.48978 0.87397 0.83490 0.89560 0.02783 0.12015 -0.14777 1.17432 0.81380 0.75296 0.47367 0.86929 0.83095 0.91128 0.00863 0.11804 -0.17776 1.17457 0.81378 0.80050 0.26252 0.77464 0.81206 0.87023 0.14174 0.08684 0.07760 1.17440 0.81398 0.75560 0.56021 0.85849 0.79622 0.95232 0.10731 0.15842 0.18610 1.17440 0.81398 0.75498 0.56039 0.86022 0.80297 0.94434 0.10040 0.17245 0.19153 1.17462 0.81372 0.80352 0.29815 0.85430 0.75731 0.82966 0.05624 0.16028 0.08762 1.17432 0.81411 0.74300 0.66957 0.73818 0.98209 0.89957 0.03900 0.19456 0.11799 1.17463 0.81399 0.80879 0.23146 0.82800 0.75439 0.85840 0.04555 0.13609 0.07239 1.17442 0.81413 0.75796 0.52637 0.88069 0.80760 0.91326 0.17162 0.18590 -0.01233 1.17442 0.81414 0.75794 0.52410 0.87096 0.81034 0.92072 0.12058 0.20074 0.02673 0.51042 0.30236 0.51140 0.28491 0.51151 0.27686 0.51158 0.27936 0.51341 0.25366 0.51400 0.29213 0.51348 0.28922 0.51338 0.28748 0.50823 0.21855 0.51215 0.25512 0.51249 0.26279 0.51205 0.25580 0.51091 0.28622 0.51117 0.27275 0.51067 0.27674 0.51055 0.27718 0.51092 0.26846 0.51052 0.27638 0.51071 0.21720 0.51232 0.22370 0.49990 0.23178 0.50789 0.23311 0.51470 0.24625 0.51470 0.24641</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.279523 -0.265806 -0.253909 -0.249311 -0.245032 -0.228005 -0.362737 -0.366960 -0.344292 -0.346233 -0.293038 -0.266951 -0.693340 -0.684575 0.163304 0.224833 0.185518 -0.363059 -0.375655 0.164572 -0.372389 0.276324 -0.219632 -0.220659 0.187227 0.203691 0.211623 0.209058 0.232936 0.193875 0.197300 0.199138 0.273225 0.232729 0.224728 0.232147 0.202875 0.216079 0.212582 0.212271 0.220623 0.213106 0.272093 0.263986 0.268319 0.259006 0.239053 0.238888</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">9.42658484e-01 -3.02211932e-01 5.00105335e-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">2.3960 -0.7681 1.2711</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8190</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.7872 -134.4620 -152.8535</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6837 -1.5732 -6.4945</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.2470 -2.4277 -20.8193 8.6837 -1.5732 -6.4945</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.2474 -58.5327 -4.5208 -44.0869 -85.8900 -19.7597 -9.0672 -28.1178 -10.2228 18.6240</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10225.1275 -3175.4078 -1605.2695 142.9651 -80.8955 -158.0981 23.7862 -43.0789 32.7345 -2251.1866 -2104.4759 -731.1672 19.2702 -22.9113 -20.0324</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">-1150.2280902</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.681E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.403E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.2835836,-1.8049673,-15.4786163,6.4561316,-1.169599,-4.8284766</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H24O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9426585 -0.3022119 0.5001053</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="-1.75079103"
                        y3="1.21685652"
                        z3="-0.87156547">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000038094 -0.000062501 0.000084591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018099 -0.000008127 0.000087569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000045537 -0.000037562 0.000028843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000543 0.000018341 0.000085552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000005542 -0.000068410 -0.000074083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001810 -0.000043135 0.000074778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000028521 -0.000006536 0.000031340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002210 0.000000432 -0.000003497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000047430 -0.000017665 -0.000044624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006550 0.000004322 -0.000030421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000068797 0.000097109 -0.000070721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012304 0.000013670 -0.000093386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000001596 0.000016312 0.000003964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006251 -0.000002086 0.000009422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000042809 -0.000037776 -0.000040390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000023476 -0.000036204 0.000039465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002800 -0.000005446 -0.000112899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000042776 0.000015984 0.000005258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000047917 0.000027179 -0.000010177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000036838 0.000136978 0.000075878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000022485 -0.000028396 0.000011456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000043083 0.000080700 -0.000111458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007939 0.000004301 -0.000005396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012241 -0.000012376 0.000007775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001413 0.000004764 0.000007797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003313 0.000005376 0.000002156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003824 0.000001520 0.000002040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000697 -0.000000983 -0.000002056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000014704 0.000006822 0.000002664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000012485 -0.000004398 0.000018914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003629 -0.000008999 0.000010075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001747 0.000004290 0.000004690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009409 0.000002940 0.000004401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000011054 0.000000937 0.000011774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001536 -0.000013332 0.000029275</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000011026 0.000000120 0.000002661</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000013678 -0.000009406 -0.000001083</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000001594 -0.000017016 -0.000031112</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000000416 -0.000007721 0.000006228</array>
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                     <property dictRef="cc:force">
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                  </atom>
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                        id="a48"
                        x3="-5.29817516"
                        y3="-2.94640957"
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                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.1889999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,9,8,7,23,24,18,19,12,11,21,15,16,22,17,20,6,4,5,2,1,3/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:48OOOO1O1O1CCCCCCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s9;s10;;s15;s1s4s15;s15;s16;s3s5s16;s3;s2s6s21;s18;s19s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006819</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H24O6)]</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">
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                        z3="0.60154"/>
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                        z3="0.68871"/>
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                        x3="6.93315"
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                        z3="-0.57365"/>
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                        id="a11"
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                        y3="-0.15433"
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                        x3="-0.21845"
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                        z3="1.20278"/>
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                        y3="-0.99547"
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                        x3="4.4619"
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                        z3="-0.44109"/>
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                        z3="1.38292"/>
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                        id="a40"
                        x3="8.42037"
                        y3="-0.55708"
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                        id="a41"
                        x3="9.10597"
                        y3="-0.77631"
                        z3="-0.59563"/>
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                        id="a42"
                        x3="8.16703"
                        y3="-2.09292"
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                        id="a43"
                        x3="-4.25835"
                        y3="-1.40033"
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                        id="a44"
                        x3="-3.27912"
                        y3="-1.79602"
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                        id="a45"
                        x3="0.87612"
                        y3="0.51592"
                        z3="1.97269"/>
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                        id="a46"
                        x3="1.39547"
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                        id="a47"
                        x3="-5.76689"
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                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 24 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.1889999999998</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/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,9,8,7,23,24,18,19,12,11,21,15,16,22,17,20,6,4,5,2,1,3/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:48OOOO1O1O1CCCCCCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s9;s10;;s15;s1s4s15;s15;s16;s3s5s16;s3;s2s6s21;s18;s19s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s21;s21;s23;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-29579.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=000006819-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000006819</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 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 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="48">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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">0.000432 0.000076 0.090763 0.024941</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">-1.856457e-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">2067.2247759451</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.750791"
                                 y3="1.216857"
                                 z3="-0.871565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.285549"
                                 y3="-0.483209"
                                 z3="0.601536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.253704"
                                 y3="-0.739291"
                                 z3="0.688706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.044304"
                                 y3="-0.126637"
                                 z3="-2.76088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.353499"
                                 y3="0.106153"
                                 z3="2.567578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.803379"
                                 y3="0.590095"
                                 z3="-0.843785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.954855"
                                 y3="3.52124"
                                 z3="-0.898356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.691342"
                                 y3="-0.722541"
                                 z3="0.302986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.246712"
                                 y3="3.438364"
                                 z3="0.473519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.933149"
                                 y3="-0.430265"
                                 z3="-0.573645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.962216"
                                 y3="2.205757"
                                 z3="-1.678089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.418848"
                                 y3="-0.154333"
                                 z3="-0.322523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.218447"
                                 y3="4.798223"
                                 z3="1.202783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="8.230773"
                                 y3="-0.995469"
                                 z3="0.042247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.935588"
                                 y3="-0.830386"
                                 z3="-0.600063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.637497"
                                 y3="-0.969608"
                                 z3="0.784413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.181511"
                                 y3="0.07457"
                                 z3="-1.52979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.057158"
                                 y3="-1.505775"
                                 z3="-1.139907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.507611"
                                 y3="-1.718182"
                                 z3="1.615728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.402941"
                                 y3="-0.433518"
                                 z3="1.438631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.027745"
                                 y3="-0.360802"
                                 z3="1.314264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.027978"
                                 y3="-0.030027"
                                 z3="0.216691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.901057"
                                 y3="-2.276557"
                                 z3="-0.313314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.636862"
                                 y3="-2.366566"
                                 z3="1.072736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.443326"
                                 y3="4.276414"
                                 z3="-1.530979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.996616"
                                 y3="3.872648"
                                 z3="-0.761065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.576803"
                                 y3="-1.815034"
                                 z3="0.438633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.832315"
                                 y3="-0.284666"
                                 z3="1.309846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.764598"
                                 y3="2.689265"
                                 z3="1.102054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.78817"
                                 y3="3.070466"
                                 z3="0.320014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.036989"
                                 y3="0.664752"
                                 z3="-0.715014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.783737"
                                 y3="-0.863443"
                                 z3="-1.583387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.048955"
                                 y3="1.780117"
                                 z3="-1.797814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.444413"
                                 y3="2.301464"
                                 z3="-2.667597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.461905"
                                 y3="0.944527"
                                 z3="-0.441085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.197255"
                                 y3="-0.600852"
                                 z3="-1.309204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.317379"
                                 y3="5.561641"
                                 z3="0.60653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.285925"
                                 y3="4.719546"
                                 z3="2.183374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.244021"
                                 y3="5.172244"
                                 z3="1.382921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="8.420371"
                                 y3="-0.557081"
                                 z3="1.039885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="9.105974"
                                 y3="-0.776312"
                                 z3="-0.59563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.167027"
                                 y3="-2.092917"
                                 z3="0.164003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.258346"
                                 y3="-1.40033"
                                 z3="-2.210671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.279119"
                                 y3="-1.796017"
                                 z3="2.68347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.876124"
                                 y3="0.515917"
                                 z3="1.972691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.395471"
                                 y3="-1.200672"
                                 z3="1.925873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.766894"
                                 y3="-2.790063"
                                 z3="-0.744301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.298175"
                                 y3="-2.94641"
                                 z3="1.725053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1889999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,9,8,7,23,24,18,19,12,11,21,15,16,22,17,20,6,4,5,2,1,3/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:48OOOO1O1O1CCCCCCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s9;s10;;s15;s1s4s15;s15;s16;s3s5s16;s3;s2s6s21;s18;s19s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.833066 10.073821 2.197952 10.257435 4.247783 10.903350 1.106020 11.200261 10.880463 10.707902 12.307543 11.770518 9.796049 7.435904 6.476590 13.078088 12.839013 10.843409 11.821309 2.619523 3.167587 10.174632 9.007352 3.107152 2.545284 9.206096 10.941130 4.829092 4.489508 10.972924 10.611281 11.951408 1.786098 1.786648 0.000000 3.864027 8.103084 4.988037 2.612854 5.791312 6.524928 6.071003 10.284657 6.834548 11.352112 4.914466 8.967235 8.148283 12.697151 2.160690 3.432667 2.636697 1.094592 3.912284 4.733441 6.438054 6.876604 2.186507 3.443494 6.873266 5.917861 10.194162 10.745240 6.317057 7.201368 11.579557 11.072910 5.370152 4.672288 9.201770 8.541018 8.794482 8.798347 8.074577 13.115908 13.476008 12.669201 0.000000 4.904230 7.010904 3.774770 5.826881 2.709187 6.630750 6.819450 9.342817 6.440351 10.805762 6.356527 8.425545 7.419174 11.836154 3.439774 2.168190 4.738713 3.912518 1.094687 2.631743 4.741692 6.113019 3.441267 2.182534 7.916926 6.755990 9.136028 9.337519 5.379726 6.768413 11.136748 10.969815 6.629232 6.984942 8.786175 8.559558 8.448882 7.443937 7.374938 11.879158 12.852347 11.723912 5.006802 0.000000 3.934691 2.946803 2.121480 5.598970 2.343718 2.966116 4.541735 5.244809 3.471163 6.638271 4.423036 4.274124 4.486534 7.752533 4.791737 3.995538 4.670256 6.173555 4.933128 2.526021 1.106866 2.169875 6.811722 6.285829 5.306410 5.195546 5.466539 5.064003 2.858919 3.043813 6.723256 7.031943 4.061911 5.486834 4.343713 4.800825 5.257178 4.250085 5.150167 7.677051 8.717601 7.952021 6.894585 4.807940 0.000000 4.854799 2.416819 2.112636 5.911959 3.110693 3.323288 5.983039 4.617021 5.130960 6.124295 5.490992 3.910360 6.254145 7.093061 5.027478 4.197756 5.134457 6.262847 4.940063 2.942285 1.102121 2.166051 6.768881 6.202918 6.732716 6.668168 4.480275 4.572105 4.525062 4.603283 6.502370 6.439102 4.956214 6.436603 4.428023 4.321516 6.973652 6.028796 6.919232 7.109740 8.123418 7.053670 7.008317 4.772859 1.794043 0.000000 5.674565 9.438198 6.054291 5.001810 6.231747 8.291224 7.938010 11.690279 8.411230 12.918547 6.993934 10.529687 9.599921 14.134140 3.446365 3.929904 4.655973 2.174649 3.438463 5.418725 7.503740 8.324742 1.095040 2.181272 8.882248 7.655521 11.446811 12.043180 7.645589 8.857055 13.261826 12.725340 7.471314 6.950292 10.893458 10.217437 10.420848 10.079788 9.401052 14.472319 15.009314 13.980886 2.521372 4.350490 7.901977 7.807398 0.000000 6.054680 9.000554 5.602863 6.217909 5.058504 8.338937 8.220535 11.302095 8.237048 12.697255 7.544981 10.315464 9.276623 13.772089 3.932625 3.445542 5.425303 3.438539 2.174078 4.644299 6.846268 8.028260 2.182051 1.095021 9.291958 7.973746 11.009089 11.451859 7.259634 8.672977 13.082457 12.698706 7.958797 7.854110 10.728034 10.240681 10.255363 9.495215 9.081066 13.941910 14.750403 13.582231 4.354484 2.513673 7.083149 6.920464 2.518303 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H24O6</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="1.909484"
                                 y3="1.208898"
                                 z3="0.761969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.073067"
                                 y3="-0.814702"
                                 z3="-0.464487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.47239"
                                 y3="-0.963301"
                                 z3="-0.548963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.255154"
                                 y3="0.104509"
                                 z3="2.792111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.535912"
                                 y3="-0.306537"
                                 z3="-2.521795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.62186"
                                 y3="0.467263"
                                 z3="0.834868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.037165"
                                 y3="3.473496"
                                 z3="0.527309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.46833"
                                 y3="-1.096246"
                                 z3="-0.121408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.326769"
                                 y3="3.208561"
                                 z3="-0.820104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.715729"
                                 y3="-0.744794"
                                 z3="0.725037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.091524"
                                 y3="2.258544"
                                 z3="1.454385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.213055"
                                 y3="-0.417855"
                                 z3="0.423968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.250235"
                                 y3="4.472748"
                                 z3="-1.702042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.996182"
                                 y3="-1.419906"
                                 z3="0.18906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.160892"
                                 y3="-0.816179"
                                 z3="0.720698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.862147"
                                 y3="-1.125103"
                                 z3="-0.63589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.380701"
                                 y3="0.165591"
                                 z3="1.544955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.306511"
                                 y3="-1.387177"
                                 z3="1.326519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.753478"
                                 y3="-1.936399"
                                 z3="-1.38146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.607805"
                                 y3="-0.709377"
                                 z3="-1.338257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.823443"
                                 y3="-0.702224"
                                 z3="-1.204205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.829817"
                                 y3="-0.278966"
                                 z3="-0.144673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.172402"
                                 y3="-2.220827"
                                 z3="0.588421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.905885"
                                 y3="-2.479973"
                                 z3="-0.775707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.503211"
                                 y3="4.279968"
                                 z3="1.071972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.066062"
                                 y3="3.840437"
                                 z3="0.34203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.317915"
                                 y3="-2.192767"
                                 z3="-0.130216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.627821"
                                 y3="-0.783254"
                                 z3="-1.171157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.866889"
                                 y3="2.408802"
                                 z3="-1.361461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.694638"
                                 y3="2.82736"
                                 z3="-0.616861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.855512"
                                 y3="0.355248"
                                 z3="0.739152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.547949"
                                 y3="-1.052512"
                                 z3="1.777037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.09561"
                                 y3="1.816872"
                                 z3="1.630595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.574163"
                                 y3="2.48437"
                                 z3="2.422301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.292308"
                                 y3="0.685337"
                                 z3="0.414511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.97278"
                                 y3="-0.739137"
                                 z3="1.454049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.308421"
                                 y3="5.282381"
                                 z3="-1.194269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.2551"
                                 y3="4.264139"
                                 z3="-2.662905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.262029"
                                 y3="4.856626"
                                 z3="-1.932375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-8.204252"
                                 y3="-1.106923"
                                 z3="-0.85121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-8.875685"
                                 y3="-1.156809"
                                 z3="0.803998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.896311"
                                 y3="-2.521392"
                                 z3="0.19502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.508296"
                                 y3="-1.151427"
                                 z3="2.376203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.523495"
                                 y3="-2.145283"
                                 z3="-2.431134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.703781"
                                 y3="0.09648"
                                 z3="-1.96111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.165336"
                                 y3="-1.619083"
                                 z3="-1.711303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.056598"
                                 y3="-2.652147"
                                 z3="1.06933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.583606"
                                 y3="-3.10979"
                                 z3="-1.361451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 24 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1889999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,9,8,7,23,24,18,19,12,11,21,15,16,22,17,20,6,4,5,2,1,3/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1,21.1/rA:48OOOO1O1O1CCCCCCCCC3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s9;s10;;s15;s1s4s15;s15;s16;s3s5s16;s3;s2s6s21;s18;s19s23;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s18;s19;s21;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3155504 0.1079674 0.0965669</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= 18528 NPrTT= 94104 LenC2= 14907 LenP2D= 44922.</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= 288 RedAO= T EigKep= 7.31D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48.</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">-1149.66884482169</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.41330609982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.255538721876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.97691814706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.563612047243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.92049770005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056420447013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.16097041712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240472717074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22536004192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064389624803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22688791188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001527869954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22794886000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001060948121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22798475478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035894781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22806671568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081960901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22806433449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002381188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22806785355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003519056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22806798456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22806803626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22806804369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22806804442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22806804452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.22806804453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1150.22806804</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">1.144718122323e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.821746120274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.459575153961e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878307166.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271990 IEndB=      271990 NGot=  2818572288 MDV=  1952333763</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952333763 LenY=  1952250378</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 2818571516 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=878049372.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.62D+02 6.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.55D+02 3.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.01D+00 7.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 4.14D-04 1.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 4.76D-08 1.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 7.72D-12 1.92D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 2.09D-15 4.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 671 with 147 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 219.20 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">267.003 -35.397 189.418 5.362 9.997 201.193</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">383.067 -62.435 302.037 12.624 24.773 427.811</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">PT3870.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T10:56:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.82021 -18.81799 -18.79676 -18.77594 -18.77159 -18.75224 -10.04450 -10.04152 -10.02439 -9.97743 -9.96363 -9.94346 -9.94002 -9.93666 -9.92723 -9.92639 -9.92583 -9.92377 -9.90726 -9.90644 -9.89113 -9.89073 -9.88267 -9.87577 -1.02609 -1.01616 -0.99840 -0.94697 -0.94054 -0.92175 -0.80260 -0.74209 -0.72582 -0.71774 -0.70400 -0.69846 -0.66606 -0.65608 -0.60908 -0.59550 -0.57958 -0.55898 -0.53706 -0.53421 -0.52629 -0.51246 -0.50291 -0.48655 -0.46929 -0.45861 -0.44941 -0.43943 -0.43652 -0.42330 -0.41692 -0.41087 -0.40897 -0.40117 -0.39895 -0.39541 -0.38747 -0.38524 -0.37543 -0.37187 -0.36634 -0.36418 -0.35902 -0.34008 -0.33725 -0.33205 -0.33020 -0.32568 -0.32238 -0.31793 -0.31219 -0.30688 -0.30474 -0.30335 -0.29387 -0.28975 -0.27791 -0.27398 -0.27005 -0.26842 -0.25398 -0.24686 -0.24392 -0.24057 -0.23454 -0.21969</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.09340 -0.06900 -0.06458 -0.03156 -0.00743 0.02880 0.05280 0.07287 0.07332 0.08314 0.08452 0.09257 0.09716 0.10136 0.10411 0.11935 0.12422 0.12759 0.12942 0.13172 0.13832 0.14048 0.14222 0.14545 0.15012 0.15441 0.16226 0.16374 0.16759 0.16924 0.17340 0.17591 0.17872 0.18406 0.18813 0.19014 0.19517 0.20134 0.20461 0.21040 0.21430 0.22215 0.22701 0.22934 0.23642 0.23861 0.24127 0.24765 0.25026 0.25621 0.25821 0.26841 0.27210 0.28000 0.28184 0.28369 0.28791 0.28933 0.29833 0.30182 0.30615 0.30851 0.31384 0.31677 0.32136 0.32804 0.33347 0.33770 0.34590 0.34898 0.35605 0.35783 0.35943 0.36858 0.37300 0.38061 0.38707 0.39046 0.40054 0.40243 0.40652 0.41112 0.41749 0.43237 0.43561 0.44581 0.44813 0.45383 0.45927 0.46655 0.47217 0.47521 0.48156 0.48828 0.50056 0.50578 0.52026 0.53497 0.53640 0.56564 0.57248 0.58301 0.59338 0.60685 0.61537 0.63727 0.66046 0.66754 0.67319 0.69674 0.70155 0.71228 0.73465 0.75346 0.75934 0.77301 0.77898 0.81756 0.82980 0.83649 0.84352 0.86432 0.86922 0.87886 0.88901 0.89544 0.91237 0.92574 0.93774 0.94418 0.95091 0.95311 0.96184 0.97691 0.98257 0.98931 1.00069 1.01128 1.01639 1.02379 1.05760 1.06549 1.07100 1.07533 1.09001 1.09431 1.09749 1.10635 1.11821 1.12044 1.12754 1.13332 1.16432 1.16791 1.17051 1.18997 1.19381 1.21470 1.22518 1.23554 1.26384 1.28960 1.30156 1.34028 1.36481 1.41107 1.42500 1.45802 1.66397 1.67529 1.69667 1.71580 1.76252 1.82326 22.27179 22.37205 22.47095 22.47977 22.50235 22.54993 22.56070 22.56457 22.57192 22.58968 22.59269 22.62633 22.64844 22.65016 22.66594 22.68207 22.68719 22.76935 41.49057 41.49437 41.51001 41.54540 41.55049 41.57887</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.279397 -0.265830 -0.253889 -0.249235 -0.245032 -0.227963 -0.362892 -0.366977 -0.344283 -0.346219 -0.292998 -0.266922 -0.693169 -0.684623 0.163421 0.224960 0.185362 -0.363188 -0.375654 0.164458 -0.372296 0.276246 -0.219603 -0.220742 0.187248 0.203717 0.211633 0.209069 0.232942 0.193860 0.197302 0.199145 0.273239 0.232733 0.224726 0.232138 0.202827 0.216045 0.212544 0.212283 0.220630 0.213118 0.272106 0.263961 0.268283 0.258984 0.239024 0.238909</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 O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.279397 -0.265830 -0.253889 -0.249235 -0.245032 -0.227963 0.028073 0.053725 0.082519 0.050228 0.212973 0.189941 -0.061754 -0.038591 0.163421 0.224960 0.185362 -0.091082 -0.111692 0.164458 0.154971 0.276246 0.019421 0.018167</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">-9.34036555e-01 -3.88997117e-01 -4.54217401e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67002868e+02 -3.53974152e+01 1.89417686e+02 5.36238446e+00 9.99710919e+00 2.01193120e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.3444 -5.7434 0.0005 0.0007 0.0008 0.9953 3.9348 23.8511 26.1684</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">-6.9613 23.3249 25.9728 32.6352 33.1105 44.0539 53.3472 65.6002 77.7441 86.9077 92.6377 100.2547 103.8993 107.8468 115.9022 164.2566 176.7078 186.5445 200.4896 221.7315 228.3534 240.7641 242.6052 259.2400 264.0020 277.5467 294.9526 332.2818 363.0256 387.8315 407.4247 415.6393 458.7575 481.7554 524.8699 538.3967 586.4103 638.9152 662.2701 670.9455 700.1613 706.0831 736.6416 740.8479 778.4767 785.1409 785.7658 796.8980 805.7477 826.0596 847.8875 873.9168 898.4189 901.9563 908.1537 915.6172 931.2654 957.2419 968.8152 976.5310 989.4403 1003.8585 1026.2773 1032.5883 1039.0063 1041.5176 1069.1081 1080.5860 1090.2258 1104.1914 1125.4498 1126.8859 1144.0163 1144.4000 1149.6607 1176.4224 1210.9742 1213.7896 1222.5848 1229.4256 1245.7317 1251.7236 1271.3869 1273.7360 1278.3575 1287.4752 1289.9481 1304.9824 1340.6707 1350.8439 1360.6755 1372.9319 1375.1801 1381.4654 1389.5677 1392.7641 1431.4530 1451.3802 1453.3251 1468.1380 1472.2430 1475.0783 1475.8782 1479.1540 1479.2367 1479.7231 1480.5092 1490.4272 1491.1486 1576.3587 1604.2254 1617.9215 1630.4235 1654.1742 2969.8598 2970.4049 2972.7812 2977.2484 2979.7352 2992.8218 3004.0368 3009.9051 3014.2657 3015.8006 3023.1759 3043.1749 3047.5097 3070.2955 3071.5212 3072.0186 3079.1604 3081.3061 3089.1619 3092.7651 3138.0997 3150.9667 3162.7031 3173.8943</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">3.9272 4.6982 3.5490 5.6070 4.6478 4.4881 4.7444 3.4669 2.3230 2.5569 3.0030 3.1363 2.2546 5.0890 4.0096 3.9786 4.5969 4.8373 3.3917 1.2167 4.7778 1.1857 3.6341 5.4306 3.4475 2.4871 7.1161 3.9480 5.2422 8.7522 3.0560 3.8276 4.0282 3.0114 4.2016 4.4037 4.5613 6.5982 7.7848 6.1023 5.3743 4.6653 1.3755 1.0691 3.6542 1.4818 3.9242 1.1399 2.6061 2.5981 3.0626 5.4180 1.8249 2.2516 1.9159 2.7204 1.1651 1.2801 4.1016 1.4501 2.5426 1.3584 2.8934 3.4338 6.2747 3.5105 2.1014 2.2434 2.8544 2.1030 2.6325 2.1743 2.0375 1.9941 1.7080 1.0604 1.2361 1.3272 1.7011 1.7048 1.3944 2.8353 1.2908 1.1629 1.5626 1.0807 1.1169 1.2684 1.3814 1.5669 1.5345 1.5645 1.6004 6.5268 1.2195 1.2176 2.2691 1.0819 1.0826 1.0821 1.0660 2.0859 1.0425 1.0429 1.0482 1.1889 1.0691 1.0901 1.0902 7.2748 6.4573 11.0492 11.7885 10.3362 1.0420 1.0589 1.0537 1.0364 1.0628 1.0599 1.0568 1.0595 1.1004 1.0701 1.0843 1.1008 1.1036 1.1014 1.0991 1.1029 1.0994 1.1064 1.1014 1.1074 1.0860 1.0902 1.0949 1.1008</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0001 0.0015 0.0014 0.0035 0.0030 0.0051 0.0080 0.0088 0.0083 0.0114 0.0152 0.0186 0.0143 0.0349 0.0317 0.0632 0.0846 0.0992 0.0803 0.0352 0.1468 0.0405 0.1260 0.2150 0.1416 0.1129 0.3647 0.2568 0.4070 0.7756 0.2989 0.3896 0.4995 0.4118 0.6820 0.7521 0.9242 1.5869 2.0117 1.6185 1.5523 1.3704 0.4398 0.3457 1.3048 0.5382 1.4275 0.4265 0.9969 1.0445 1.2972 2.4380 0.8678 1.0792 0.9310 1.3437 0.5953 0.6911 2.2682 0.8148 1.4666 0.8065 1.7955 2.1572 3.9910 2.2436 1.4152 1.5434 1.9989 1.5107 1.9646 1.6268 1.5711 1.5387 1.3301 0.8646 1.0680 1.1521 1.4981 1.5182 1.2749 2.6174 1.2293 1.1117 1.5045 1.0555 1.0950 1.2726 1.4629 1.6846 1.6739 1.7375 1.7832 7.3389 1.3873 1.3916 2.7394 1.3428 1.3472 1.3741 1.3614 2.6741 1.3380 1.3443 1.3514 1.5338 1.3807 1.4267 1.4283 10.6508 9.7911 17.0410 18.4633 16.6638 5.4148 5.5048 5.4865 5.4126 5.5595 5.5932 5.6189 5.6550 5.8908 5.7342 5.8386 6.0064 6.0386 6.1171 6.1092 6.1325 6.1414 6.1894 6.1927 6.2407 6.3010 6.3774 6.4528 6.5336</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.1246 0.4138 0.2286 2.6678 0.4745 0.8360 1.1636 0.1831 0.3914 0.7431 0.4060 4.5941 0.3140 0.0207 0.9305 2.2838 0.6050 3.9651 8.7737 0.9169 14.3901 1.1513 5.8299 1.4904 3.0244 9.6399 0.6796 0.9340 3.5368 9.5272 14.0344 2.9969 0.7035 4.4589 2.5644 2.5854 16.3097 3.0737 2.6061 1.3659 39.6644 48.3387 4.8681 9.1103 2.0506 46.7407 4.3982 0.3469 15.2376 3.6726 4.9449 3.8065 2.5237 17.1128 1.4621 14.0280 0.4361 8.2612 31.2598 3.2141 4.6878 2.7542 9.7414 206.2874 140.2168 90.4275 14.2345 46.9877 269.2095 98.1271 1.9360 7.2358 154.9725 73.4923 75.8219 0.2393 75.7453 16.7626 14.6477 12.0519 52.5877 278.8986 2.1131 0.0312 14.2173 0.1599 0.7836 3.3007 34.8357 73.7570 0.0723 5.7480 1.9828 9.8094 10.3811 8.9907 6.6772 11.8750 19.2297 0.8748 0.4559 6.5727 9.0946 11.9199 11.2658 9.8402 5.0736 19.9430 11.8589 1.3178 47.8621 295.5551 70.8019 194.6261 26.3512 25.9703 28.0602 34.4262 58.4966 16.8738 34.4748 26.5093 6.7885 27.3120 12.6306 8.9799 2.6923 80.8801 46.3191 12.5396 47.0708 103.4064 7.3222 3.8112 1.7092 5.8338 5.8422 23.2211</array>
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                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
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                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
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                  <bond atomRefs2="a10 a32" order="S"/>
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                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
