<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103857</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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="-0.0935"
                        y3="1.7436"
                        z3="1.4762"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.9268"
                        y3="1.1862"
                        z3="-1.3762"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.6298"
                        y3="0.0104"
                        z3="1.5880"/>
                  <atom elementType="O" id="a4" x3="2.4881" y3="0.8023" z3="0.9947"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.7656"
                        y3="-1.7594"
                        z3="0.1393"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.3138"
                        y3="-0.2422"
                        z3="-2.5479"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.3423"
                        y3="-0.6125"
                        z3="0.1679"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.7594"
                        y3="1.9774"
                        z3="-0.5350"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.2575"
                        y3="-3.1993"
                        z3="-1.5990"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1201"
                        y3="0.5409"
                        z3="0.7152"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0902"
                        y3="0.4000"
                        z3="-0.2027"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1929"
                        y3="0.9869"
                        z3="0.6499"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.4647"
                        y3="0.6206"
                        z3="0.0156"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4800"
                        y3="2.1146"
                        z3="1.3766"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7700"
                        y3="-0.6560"
                        z3="-0.7602"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.5988"
                        y3="0.7486"
                        z3="-2.4839"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7222"
                        y3="-0.7231"
                        z3="1.2169"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5833"
                        y3="1.5027"
                        z3="0.5789"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.3351"
                        y3="1.6693"
                        z3="-3.6367"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.0655"
                        y3="-1.7058"
                        z3="2.2952"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.0260"
                        y3="-2.9800"
                        z3="-0.4177"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.5670"
                        y3="1.6146"
                        z3="1.7039"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.9891"
                        y3="-4.0399"
                        z3="0.6412"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.1236"
                        y3="-0.2646"
                        z3="1.4611"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.2385"
                        y3="-0.6587"
                        z3="-0.4470"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.0349"
                        y3="1.3980"
                        z3="0.0811"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.4561"
                        y3="1.4814"
                        z3="-0.6646"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8697"
                        y3="2.2927"
                        z3="2.3830"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.5211"
                        y3="3.0466"
                        z3="0.8034"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.0327"
                        y3="-0.8210"
                        z3="-1.5533"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.7645"
                        y3="-0.5862"
                        z3="-1.2165"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.8717"
                        y3="1.3091"
                        z3="-4.5191"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.6923"
                        y3="2.6739"
                        z3="-3.3971"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.2656"
                        y3="1.6838"
                        z3="-3.8611"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.2277"
                        y3="-2.3895"
                        z3="2.4529"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.9389"
                        y3="-2.2891"
                        z3="1.9898"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.3075"
                        y3="-1.1731"
                        z3="3.2183"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.8896"
                        y3="0.6175"
                        z3="2.0142"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.4434"
                        y3="2.1745"
                        z3="1.3652"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.1131"
                        y3="2.1508"
                        z3="2.5411"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.9973"
                        y3="-4.0711"
                        z3="1.0993"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.1940"
                        y3="-5.0137"
                        z3="0.1873"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.7550"
                        y3="-3.8380"
                        z3="1.3940"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.1443999999998</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/C14H20O9/c1-7(15)19-5-11(21-8(2)16)13-14(23-10(4)18)12(6-20-13)22-9(3)17/h11-14H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,19,15,14,21,18,17,16,13,12,10,11,9,8,7,6,5,1,4,3,2/CRV:7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:43OOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s4s10;s1s12;s5s13;s2s6;s3s7;s4s8;s16;s17;s5s9;s18;s21;s10;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/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-6568.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=000103857.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103857</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 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 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="43">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">10 14 11 16 12 17 13 18 15 21 16 17 18 21 11 13 24 12 25 14 26 15 27 28 29 30 31 19 20 22 32 33 34 35 36 37 23 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4392 1.4387 1.4219 1.3675 1.4228 1.3671 1.4279 1.3649 1.4236 1.3667 1.2235 1.2236 1.2236 1.2236 1.5255 1.5178 1.0978 1.5124 1.0966 1.5192 1.0961 1.5247 1.0971 1.0938 1.0949 1.0954 1.0964 1.4987 1.4988 1.4986 1.0938 1.0928 1.0929 1.0928 1.0938 1.0929 1.4987 1.093 1.0937 1.0929 1.0929 1.0938 1.0927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">10 11 12 13 15 1 1 1 11 11 13 2 2 2 10 10 12 3 3 3 11 11 14 4 4 4 10 10 15 1 1 1 12 12 28 5 5 5 13 13 30 2 2 6 3 3 7 4 4 8 16 16 16 32 32 33 17 17 17 35 35 36 5 5 9 18 18 18 38 38 39 21 21 21 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">14 16 17 18 21 11 13 24 13 24 24 10 12 25 12 25 25 11 14 26 14 26 26 10 15 27 15 27 27 12 28 29 28 29 29 13 30 31 30 31 31 6 19 19 7 20 20 8 22 22 32 33 34 33 34 34 35 36 37 36 37 37 9 23 23 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">108.779 115.7911 115.7602 115.5628 115.7292 106.1168 109.3493 104.7362 115.4893 110.0949 110.4185 110.7525 109.5403 111.4374 101.7364 109.2996 113.6807 109.2226 109.7643 111.3248 102.4493 114.3983 109.2861 108.9987 108.1746 109.3224 111.5889 108.664 110.0612 107.0929 108.7618 106.9723 113.1905 111.3342 109.2505 109.0769 109.795 108.3674 111.0846 109.8815 108.5903 126.0626 109.8774 124.06 126.0975 109.8474 124.0551 126.2924 109.6538 124.0538 109.3852 109.7904 109.7716 108.6185 108.5917 110.6522 109.7814 109.3712 109.8044 108.5923 110.6597 108.5997 126.1269 109.8141 124.059 109.8011 109.3736 109.8206 108.5675 110.652 108.5933 109.7968 109.3801 109.8055 108.574 110.6442 108.608</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">14 14 14 10 10 10 16 16 16 11 11 17 17 17 12 12 18 18 18 13 13 21 21 21 15 15 1 1 1 13 13 13 24 24 24 1 1 1 11 11 11 24 24 24 2 2 2 10 10 10 25 25 25 3 3 3 11 11 11 26 26 26 4 4 4 10 10 10 27 27 27 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">10 10 10 14 14 14 11 11 11 16 16 12 12 12 17 17 13 13 13 18 18 15 15 15 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">11 13 24 12 28 29 10 12 25 6 19 11 14 26 7 20 10 15 27 8 22 13 30 31 9 23 2 12 25 2 12 25 2 12 25 4 15 27 4 15 27 4 15 27 3 14 26 3 14 26 3 14 26 1 28 29 1 28 29 1 28 29 5 30 31 5 30 31 5 30 31 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">16.574 141.7601 -99.9002 6.9876 129.6415 -112.4716 153.3673 -95.2068 31.4639 -0.0021 179.9765 -95.281 153.134 32.001 0.0052 179.9755 -149.871 88.6217 -31.226 0.0063 179.9718 -179.9971 58.0631 -60.3947 -0.0047 179.9749 83.1612 -33.2004 -153.6907 -38.1594 -154.5209 84.9887 -164.0304 79.608 -40.8823 58.1782 177.5854 -60.8782 177.7394 -62.8534 58.6831 -56.5552 62.852 -175.6115 162.5151 -81.1436 36.9909 -80.243 36.0983 154.2327 37.1258 153.4671 -88.3985 88.3378 -31.5176 -155.0487 -27.6129 -147.4683 89.0006 -149.3098 90.8348 -32.6963 61.0713 -177.7717 -57.589 -58.8228 62.3343 -177.483 -179.5462 -58.3892 61.7935 179.6996 -61.2022 60.6453 -0.3213 118.7769 -119.3756 -60.8602 -179.9126 61.0121 119.1108 0.0584 -119.0169 60.84 179.8754 -61.0459 -119.1935 -0.1581 118.9206 60.7126 179.7574 -61.1511 -119.3073 -0.2625 118.829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">225</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15931 NPrTT= 81546 LenC2= 13800 LenP2D= 42581.</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= 270 RedAO= T EigKep= 1.76D-03 NBF= 270</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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 51 out of a maximum of 225</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="123">0.00032 0.00062 0.00096 0.00304 0.00414 0.00547 0.00612 0.00736 0.00780 0.00808 0.01107 0.01394 0.02240 0.02282 0.02358 0.02691 0.02998 0.03441 0.03594 0.04075 0.04250 0.04341 0.04423 0.04679 0.04953 0.05214 0.05365 0.05690 0.05969 0.06036 0.06188 0.06491 0.06576 0.07149 0.07277 0.07345 0.07387 0.07424 0.07467 0.07497 0.07613 0.07684 0.07884 0.08419 0.09711 0.11194 0.11225 0.11865 0.13340 0.13965 0.15449 0.15966 0.15999 0.16003 0.16014 0.16039 0.16075 0.16114 0.16265 0.16363 0.16524 0.16581 0.16676 0.17300 0.19086 0.20264 0.22414 0.22696 0.23014 0.24594 0.24940 0.25009 0.25041 0.25088 0.25288 0.26155 0.26376 0.26991 0.27870 0.29274 0.29865 0.30235 0.31024 0.31712 0.32442 0.32519 0.32582 0.33011 0.33284 0.33992 0.34069 0.34085 0.34112 0.34205 0.34328 0.34368 0.34383 0.34391 0.34416 0.34440 0.34454 0.34464 0.34484 0.34501 0.34503 0.34527 0.34654 0.34804 0.34896 0.37176 0.38237 0.39254 0.40734 0.42356 0.42928 0.49440 0.51163 0.51691 0.52841 0.91677 0.93385 0.93893 0.94683</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.85857531D-08.</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">0.00143355 0.00000223 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000208 0.00000026 0.00000026</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="215">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="215">2.80362 2.80504 2.81879 2.66638 2.81802 2.66202 2.80955 2.65878 2.81230 2.65745 2.36136 2.36135 2.36388 2.36135 2.91550 2.89077 2.09389 2.90957 2.08156 2.91186 2.08133 2.90667 2.08813 2.08454 2.08898 2.08144 2.08475 2.85243 2.85426 2.84900 2.07692 2.08583 2.08581 2.08560 2.07706 2.08588 2.85754 2.08969 2.07837 2.08155 2.08246 2.07782 2.08834 1.89356 2.05615 2.02257 2.01920 2.04454 1.83684 1.90662 1.90625 2.01175 1.88034 1.91858 1.92600 1.84409 1.92143 1.78412 1.99251 1.98653 1.82961 1.94362 1.91046 1.80429 1.99055 1.97844 1.84906 1.88857 1.90185 1.98806 1.92907 1.90464 1.86211 1.90876 1.89286 1.95577 1.92834 1.91430 1.92391 1.82935 1.91236 1.95305 1.91543 1.92804 2.14633 1.91868 2.21813 2.13849 1.92464 2.22005 2.14158 1.92420 2.21704 1.91554 1.92197 1.92267 1.91512 1.91797 1.87015 1.92294 1.91417 1.92196 1.91617 1.87223 1.91601 2.15699 1.91758 2.20861 1.88672 1.91920 1.93605 1.90315 1.88610 1.93149 1.93175 1.91487 1.90947 1.92686 1.87770 1.90257 0.35846 2.52806 -1.65614 0.04357 2.16231 -2.03385 2.15362 -2.21346 -0.06135 -0.06850 3.08283 -2.85215 1.49137 -0.71011 -0.00215 3.13682 -2.67845 1.46630 -0.60265 0.08334 -3.03124 -1.69555 2.48318 0.41411 -0.04891 3.08960 1.34237 -0.61272 -2.76599 -0.75931 -2.71441 1.41551 -2.90841 1.41968 -0.73359 1.08725 -3.12211 -0.97049 -3.13283 -1.05901 1.09261 -1.00416 1.06967 -3.06190 2.85688 -1.38843 0.76759 -1.41070 0.62717 2.78320 0.74660 2.78447 -1.34269 1.52971 -0.55890 -2.69930 -0.42602 -2.51463 1.62815 -2.59000 1.60457 -0.53583 1.09692 3.12539 -1.01091 -0.95425 1.07422 -3.06208 -3.11910 -1.09063 1.05626 3.10701 -1.06610 0.99294 -0.02434 2.08574 -2.13841 -1.02323 -3.13436 1.03852 2.11558 0.00445 -2.10585 1.38358 -2.82368 -0.68137 -1.72954 0.34639 2.48869 0.76660 2.89725 -1.29954 -2.37818 -0.24753 1.83886</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="215">-0.00007 -0.00002 0.00013 -0.00012 -0.00001 0.00002 -0.00019 -0.00005 -0.00015 0.00010 0.00006 0.00000 0.00003 0.00001 0.00002 0.00012 -0.00001 0.00001 -0.00002 -0.00011 -0.00001 0.00003 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00006 0.00010 0.00005 0.00000 0.00012 -0.00004 0.00013 0.00011 -0.00010 0.00000 -0.00004 -0.00011 -0.00002 -0.00016 -0.00004 -0.00001 0.00008 0.00015 -0.00001 -0.00005 0.00007 -0.00017 0.00008 0.00007 -0.00006 0.00018 0.00006 -0.00007 -0.00001 -0.00009 -0.00012 -0.00007 0.00015 0.00015 -0.00014 0.00003 0.00020 0.00003 -0.00001 -0.00016 -0.00001 -0.00004 0.00004 0.00006 -0.00010 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00004 0.00000 0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00005 -0.00003 0.00004 -0.00010 -0.00008 0.00025 -0.00028 0.00010 0.00013 -0.00162 -0.00148 -0.00161 0.00198 0.00205 0.00213 0.00018 0.00008 0.00013 0.00010 0.00020 0.00033 0.00055 0.00045 -0.00009 -0.00017 -0.00042 -0.00040 -0.00044 0.00003 0.00014 0.00035 0.00042 0.00045 0.00040 0.00057 0.00043 0.00063 0.00041 0.00020 0.00040 0.00018 0.00037 0.00057 0.00035 -0.00023 -0.00009 -0.00027 0.00002 0.00016 -0.00001 -0.00011 0.00003 -0.00015 0.00077 0.00064 0.00065 0.00068 0.00054 0.00056 0.00085 0.00071 0.00073 -0.00166 -0.00158 -0.00163 -0.00154 -0.00146 -0.00151 -0.00156 -0.00148 -0.00153 0.00017 0.00023 0.00006 0.00017 0.00023 0.00006 0.00030 0.00036 0.00019 0.00056 0.00059 0.00062 0.00067 0.00070 0.00073 0.00031 0.00026 0.00030 0.00022 0.00018 0.00022 0.00125 0.00120 0.00127 0.00136 0.00131 0.00138 0.00367 0.00320 0.00346 0.00384 0.00337 0.00363</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="215">2.80355 2.80502 2.81892 2.66626 2.81801 2.66204 2.80936 2.65873 2.81215 2.65756 2.36142 2.36135 2.36391 2.36136 2.91552 2.89089 2.09388 2.90959 2.08154 2.91175 2.08133 2.90670 2.08814 2.08452 2.08901 2.08144 2.08475 2.85244 2.85425 2.84899 2.07692 2.08583 2.08582 2.08560 2.07707 2.08588 2.85751 2.08970 2.07837 2.08155 2.08250 2.07783 2.08827 1.89366 2.05620 2.02257 2.01931 2.04449 1.83698 1.90672 1.90615 2.01176 1.88031 1.91846 1.92598 1.84393 1.92139 1.78411 1.99259 1.98668 1.82960 1.94357 1.91053 1.80413 1.99063 1.97851 1.84900 1.88874 1.90191 1.98799 1.92906 1.90455 1.86199 1.90869 1.89301 1.95591 1.92820 1.91433 1.92411 1.82938 1.91236 1.95289 1.91541 1.92800 2.14637 1.91874 2.21803 2.13849 1.92463 2.22007 2.14157 1.92424 2.21701 1.91551 1.92200 1.92267 1.91513 1.91793 1.87015 1.92297 1.91417 1.92193 1.91619 1.87222 1.91599 2.15695 1.91760 2.20864 1.88671 1.91922 1.93608 1.90310 1.88607 1.93152 1.93165 1.91478 1.90972 1.92659 1.87780 1.90270 0.35683 2.52658 -1.65775 0.04555 2.16436 -2.03172 2.15380 -2.21338 -0.06122 -0.06841 3.08303 -2.85183 1.49192 -0.70966 -0.00224 3.13665 -2.67887 1.46589 -0.60309 0.08337 -3.03110 -1.69520 2.48360 0.41456 -0.04850 3.09017 1.34280 -0.61209 -2.76558 -0.75911 -2.71401 1.41569 -2.90805 1.42025 -0.73324 1.08702 -3.12221 -0.97076 -3.13281 -1.05885 1.09260 -1.00427 1.06969 -3.06205 2.85765 -1.38780 0.76824 -1.41002 0.62772 2.78376 0.74744 2.78518 -1.34196 1.52805 -0.56048 -2.70093 -0.42756 -2.51609 1.62665 -2.59157 1.60309 -0.53735 1.09709 3.12562 -1.01085 -0.95408 1.07445 -3.06202 -3.11880 -1.09027 1.05645 3.10757 -1.06551 0.99356 -0.02367 2.08643 -2.13768 -1.02293 -3.13410 1.03882 2.11580 0.00463 -2.10563 1.38483 -2.82248 -0.68010 -1.72818 0.34770 2.49007 0.77028 2.90046 -1.29608 -2.37434 -0.24416 1.84249</array>
                     </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">0.000043 0.000007 0.008421 0.001434</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.108771e-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">10 14 11 16 12 17 13 18 15 21 16 17 18 21 11 13 24 12 25 14 26 15 27 28 29 30 31 19 20 22 32 33 34 35 36 37 23 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4836 1.4844 1.4916 1.411 1.4912 1.4087 1.4868 1.407 1.4882 1.4063 1.2496 1.2496 1.2509 1.2496 1.5428 1.5297 1.108 1.5397 1.1015 1.5409 1.1014 1.5381 1.105 1.1031 1.1054 1.1015 1.1032 1.5094 1.5104 1.5076 1.0991 1.1038 1.1038 1.1037 1.0991 1.1038 1.5121 1.1058 1.0998 1.1015 1.102 1.0995 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">10 11 12 13 15 1 1 1 11 11 13 2 2 2 10 10 12 3 3 3 11 11 14 4 4 4 10 10 15 1 1 1 12 12 28 5 5 5 13 13 30 2 2 6 3 3 7 4 4 8 16 16 16 32 32 33 17 17 17 35 35 36 5 5 9 18 18 18 38 38 39 21 21 21 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 2 3 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">14 16 17 18 21 11 13 24 13 24 24 10 12 25 12 25 25 11 14 26 14 26 26 10 15 27 15 27 27 12 28 29 28 29 29 13 30 31 30 31 31 6 19 19 7 20 20 8 22 22 32 33 34 33 34 34 35 36 37 36 37 37 9 23 23 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="77">108.4931 117.8085 115.885 115.6915 117.1434 105.2434 109.2412 109.2201 115.2648 107.7357 109.9263 110.3518 105.6588 110.0898 102.2227 114.1627 113.8196 104.8289 111.3614 109.4615 103.3785 114.0503 113.3565 105.9434 108.2068 108.9679 113.9073 110.5275 109.1278 106.6908 109.364 108.4529 112.0573 110.4858 109.6813 110.2321 104.8141 109.5703 111.9013 109.7458 110.4685 122.9757 109.932 127.0896 122.5264 110.2738 127.1996 122.7038 110.2487 127.0269 109.7521 110.1206 110.1608 109.728 109.8915 107.1515 110.1761 109.6737 110.1203 109.7886 107.2708 109.779 123.5866 109.869 126.5442 108.1008 109.9621 110.9276 109.0424 108.0654 110.6661 110.6811 109.7137 109.4043 110.4011 107.5845 109.0094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">14 14 14 10 10 10 16 16 16 11 11 17 17 17 12 12 18 18 18 13 13 21 21 21 15 15 1 1 1 13 13 13 24 24 24 1 1 1 11 11 11 24 24 24 2 2 2 10 10 10 25 25 25 3 3 3 11 11 11 26 26 26 4 4 4 10 10 10 27 27 27 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">10 10 10 14 14 14 11 11 11 16 16 12 12 12 17 17 13 13 13 18 18 15 15 15 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">11 13 24 12 28 29 10 12 25 6 19 11 14 26 7 20 10 15 27 8 22 13 30 31 9 23 2 12 25 2 12 25 2 12 25 4 15 27 4 15 27 4 15 27 3 14 26 3 14 26 3 14 26 1 28 29 1 28 29 1 28 29 5 30 31 5 30 31 5 30 31 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">20.538 144.847 -94.89 2.4961 123.8912 -116.531 123.3933 -126.8217 -3.515 -3.925 176.633 -163.4164 85.4491 -40.6865 -0.123 179.7266 -153.4639 84.0126 -34.5293 4.775 -173.6775 -97.1481 142.2759 23.7267 -2.8022 177.0213 76.9123 -35.1065 -158.4796 -43.5054 -155.5241 81.1027 -166.6398 81.3414 -42.0318 62.2947 -178.8838 -55.6051 -179.4981 -60.6767 62.602 -57.5341 61.2873 -175.434 163.6872 -79.5514 43.9798 -80.827 35.9344 159.4656 42.7769 159.5384 -76.9304 87.6459 -32.0226 -154.6584 -24.4094 -144.0778 93.2863 -148.3963 91.9353 -30.7006 62.8486 179.0715 -57.9211 -54.6745 61.5484 -175.4443 -178.7112 -62.4883 60.519 178.0187 -61.0828 56.8914 -1.3945 119.504 -122.5218 -58.627 -179.5858 59.5028 121.2137 0.2549 -120.6564 79.2734 -161.7847 -39.0397 -99.0955 19.8464 142.5915 43.9232 166.0004 -74.4581 -136.2599 -14.1827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.0935"
                                 y3="1.7436"
                                 z3="1.4762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.9268"
                                 y3="1.1862"
                                 z3="-1.3762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.6298"
                                 y3="0.0104"
                                 z3="1.5880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.4881" y3="0.8023" z3="0.9947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.7656"
                                 y3="-1.7594"
                                 z3="0.1393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.3138"
                                 y3="-0.2422"
                                 z3="-2.5479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.3423"
                                 y3="-0.6125"
                                 z3="0.1679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.7594"
                                 y3="1.9774"
                                 z3="-0.5350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.2575"
                                 y3="-3.1993"
                                 z3="-1.5990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1201"
                                 y3="0.5409"
                                 z3="0.7152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.0902"
                                 y3="0.4000"
                                 z3="-0.2027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.1929"
                                 y3="0.9869"
                                 z3="0.6499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.4647"
                                 y3="0.6206"
                                 z3="0.0156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.4800"
                                 y3="2.1146"
                                 z3="1.3766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.7700"
                                 y3="-0.6560"
                                 z3="-0.7602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.5988"
                                 y3="0.7486"
                                 z3="-2.4839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7222"
                                 y3="-0.7231"
                                 z3="1.2169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.5833"
                                 y3="1.5027"
                                 z3="0.5789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.3351"
                                 y3="1.6693"
                                 z3="-3.6367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.0655"
                                 y3="-1.7058"
                                 z3="2.2952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.0260"
                                 y3="-2.9800"
                                 z3="-0.4177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.5670"
                                 y3="1.6146"
                                 z3="1.7039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.9891"
                                 y3="-4.0399"
                                 z3="0.6412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.1236"
                                 y3="-0.2646"
                                 z3="1.4611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.2385"
                                 y3="-0.6587"
                                 z3="-0.4470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.0349"
                                 y3="1.3980"
                                 z3="0.0811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.4561"
                                 y3="1.4814"
                                 z3="-0.6646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.8697"
                                 y3="2.2927"
                                 z3="2.3830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.5211"
                                 y3="3.0466"
                                 z3="0.8034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.0327"
                                 y3="-0.8210"
                                 z3="-1.5533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.7645"
                                 y3="-0.5862"
                                 z3="-1.2165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.8717"
                                 y3="1.3091"
                                 z3="-4.5191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.6923"
                                 y3="2.6739"
                                 z3="-3.3971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.2656"
                                 y3="1.6838"
                                 z3="-3.8611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.2277"
                                 y3="-2.3895"
                                 z3="2.4529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.9389"
                                 y3="-2.2891"
                                 z3="1.9898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.3075"
                                 y3="-1.1731"
                                 z3="3.2183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.8896"
                                 y3="0.6175"
                                 z3="2.0142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.4434"
                                 y3="2.1745"
                                 z3="1.3652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.1131"
                                 y3="2.1508"
                                 z3="2.5411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.9973"
                                 y3="-4.0711"
                                 z3="1.0993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.1940"
                                 y3="-5.0137"
                                 z3="0.1873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.7550"
                                 y3="-3.8380"
                                 z3="1.3940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1443999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O9/c1-7(15)19-5-11(21-8(2)16)13-14(23-10(4)18)12(6-20-13)22-9(3)17/h11-14H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,19,15,14,21,18,17,16,13,12,10,11,9,8,7,6,5,1,4,3,2/CRV:7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:43OOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s4s10;s1s12;s5s13;s2s6;s3s7;s4s8;s16;s17;s5s9;s18;s21;s10;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.023453 0.000000 3.073971 3.615134 0.000000 2.789722 4.174936 5.212678 0.000000 4.185040 4.268761 4.954843 2.795715 0.000000 5.006647 2.310190 4.155639 6.057990 5.115119 0.000000 5.031417 4.157548 2.310269 7.024217 6.214712 3.409913 0.000000 4.352520 4.826395 7.014135 2.310205 4.288775 6.772160 8.534588 0.000000 6.278242 5.424207 6.659192 4.774229 2.310187 5.526449 7.305534 5.494181 0.000000 1.439178 2.426183 2.933455 2.398723 2.886297 4.145472 4.641431 4.107437 4.890102 0.000000 2.370101 1.421940 2.393483 3.794712 3.596605 2.722055 3.426172 5.110502 5.109962 1.525523 0.000000 2.379674 2.397459 1.422837 4.697310 4.844853 3.428006 2.722191 6.149386 6.510598 2.356512 1.512391 0.000000 2.412979 2.824231 4.428286 1.427935 2.402133 4.646829 5.938432 2.722079 4.222215 1.517808 2.573681 3.730221 0.000000 1.438730 2.957341 2.407153 4.196879 5.203144 4.653110 4.134101 5.578920 7.145672 2.339723 2.363469 1.519219 3.571500 0.000000 3.772558 3.323535 5.031538 2.392066 1.423591 4.477111 6.182513 3.308054 2.722061 2.516256 3.099465 4.515759 1.524723 4.775420 0.000000 4.351821 1.367508 4.264771 5.367149 4.948781 1.223522 4.051102 5.832535 5.589277 3.637581 2.363064 3.198507 3.955871 4.096771 4.036441 0.000000 4.395374 4.264253 1.367141 6.398753 5.687802 4.048280 1.223584 8.144703 7.058163 4.075864 3.194377 2.363122 5.491137 3.620153 5.837610 4.513386 0.000000 3.792366 4.925809 6.468992 1.364886 3.760130 6.899083 8.213290 1.223570 5.348813 3.596859 4.865023 5.799619 2.363022 5.162146 3.121095 6.066595 7.663652 0.000000 5.262018 2.347329 5.632556 6.067818 5.968961 2.407732 5.359556 5.972386 6.384533 4.725455 3.669258 4.424526 4.719952 5.035123 4.829381 1.498724 5.914326 6.479946 0.000000 5.324087 5.629767 2.346638 7.136634 6.217114 5.354082 2.407764 9.099728 7.574673 5.006327 4.418858 3.669370 6.418086 4.703625 6.670128 5.911724 1.498761 8.470201 7.350770 0.000000 5.512852 5.195669 5.885728 4.063767 1.366719 5.555823 6.819328 5.253023 1.223583 4.160848 4.602318 5.888564 3.669758 6.439449 2.363010 5.595607 6.388061 4.849020 6.578369 6.788946 0.000000 4.667842 6.312874 7.374335 2.341927 4.656146 8.298850 9.311009 2.407595 6.278262 4.680308 6.092150 6.870311 3.669150 6.076457 4.364702 7.503647 8.626288 1.498603 7.959886 9.267942 5.662881 0.000000 6.203493 6.315417 6.215754 4.880662 2.345749 6.565656 7.215103 6.381638 2.407726 4.947966 5.468726 6.538954 4.731451 7.103051 3.669156 6.750482 6.629596 5.767649 7.870559 6.696411 1.498672 6.304623 0.000000 2.019957 3.355359 2.770007 2.635653 2.584134 4.691855 4.662367 4.714872 4.746599 1.097820 2.164078 2.755081 2.161388 2.870412 2.792490 4.422246 3.880726 3.983861 5.644053 4.507920 3.810828 4.830543 4.290130 0.000000 3.283408 2.089073 2.554337 4.254476 3.252677 2.396565 3.164461 5.651174 4.472557 2.153031 1.096595 2.195921 3.026202 3.327917 3.024760 2.501854 2.990230 5.382739 3.950076 4.075292 4.005777 6.595308 4.799385 2.377283 0.000000 3.273771 2.571511 2.088130 5.629658 5.746074 3.181491 2.399779 6.846736 7.208842 3.330274 2.204179 1.096130 4.566732 2.146986 5.292803 3.010536 2.502297 6.637721 4.096945 3.949424 6.710320 7.776200 7.424624 3.826847 2.781359 0.000000 2.655755 2.504342 4.892098 2.068690 3.353331 4.552995 6.220845 2.359662 4.839865 2.138524 2.804714 3.909941 1.097143 3.631546 2.162441 3.630325 5.934194 2.464087 4.081603 7.028992 4.504424 3.912190 5.698592 3.056579 3.447934 4.553252 0.000000 2.068498 4.030507 2.533509 4.810311 5.888048 5.562079 4.411418 6.348299 7.940540 3.132038 3.297844 2.193902 4.418000 1.093813 5.641095 5.113154 3.726472 5.797766 6.075460 4.562592 7.128939 6.507849 7.617482 3.370894 4.137400 2.730737 4.583341 0.000000 2.046585 2.926591 3.326157 4.598604 5.860125 4.761910 4.663909 5.551413 7.685090 2.996640 2.863984 2.171921 3.926972 1.094930 5.194750 4.011631 4.384799 5.337502 4.652530 5.593277 7.098796 6.318741 7.909886 3.755217 3.920792 2.351848 3.669958 1.784663 0.000000 4.125939 2.810668 4.896213 3.353445 2.069452 3.538828 5.647710 4.037681 2.675544 2.798875 2.796724 4.304310 2.174001 4.849301 1.095374 3.202257 5.503877 4.056035 4.018535 6.448679 2.633916 5.388207 4.011465 3.197288 2.531519 4.913308 2.504017 5.797716 5.199448 0.000000 4.565826 4.097878 6.108979 2.625592 2.052412 5.261187 7.240432 2.833075 2.689172 3.463332 4.105983 5.525749 2.159610 5.659882 1.096409 4.735650 6.929463 2.873569 5.267957 7.761085 2.629400 4.076918 3.997542 3.774562 4.076935 6.265290 2.508281 6.536075 5.970226 1.779802 0.000000 6.268525 3.284168 6.289516 7.047460 6.659304 2.547079 5.635990 6.930293 6.775171 5.652901 4.479790 5.188983 5.671781 5.963350 5.590432 2.128538 6.360494 7.468876 1.093761 7.767694 7.099995 8.959683 8.375337 6.497734 4.566747 4.745817 5.095205 6.971833 5.609887 4.665708 5.999473 0.000000 5.212550 2.623600 5.729255 6.345592 6.642089 3.100168 5.525590 6.196593 7.302641 4.974484 3.967031 4.413024 5.082245 4.811039 5.479872 2.132946 6.078577 6.709116 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5.528787 6.446596 7.097104 8.516020 8.044908 8.011896 8.476833 1.775598 0.000000 5.412933 6.172913 2.621684 7.418004 6.834218 6.171748 3.101681 9.438633 8.391132 5.367210 4.952666 3.966587 6.840537 4.711219 7.282298 6.598869 2.133232 8.740198 7.994087 1.092908 7.523204 9.424512 7.382896 4.852605 4.808097 4.251128 7.439245 4.318838 5.603716 7.170068 8.368099 8.483030 8.087162 8.638098 1.797619 1.775763 0.000000 5.137006 6.756385 7.555898 2.615480 4.350205 8.569761 9.494720 3.102435 5.878021 4.943824 6.381219 7.222159 3.965394 6.574165 4.364745 7.896165 8.751914 2.133093 8.472653 9.255836 5.201572 1.092962 5.655918 4.878399 6.726054 8.194129 4.439731 6.973553 6.961583 5.447203 4.049983 9.427486 8.765407 7.888741 8.667472 10.249309 9.446838 0.000000 5.554751 7.005102 8.361192 3.279329 5.523098 9.018145 10.245039 2.546658 6.914779 5.606128 6.949467 7.761129 4.479518 6.923669 5.101267 8.151156 9.613860 2.128275 8.439330 10.312168 6.436321 1.093747 7.146687 5.853091 7.480567 8.610078 4.527586 7.384532 7.041338 6.078235 4.632833 9.427863 8.593434 7.755493 9.859065 11.318392 10.474753 1.775428 0.000000 4.358361 6.455717 7.138376 2.617333 5.154519 8.539872 9.206611 3.101220 7.014788 4.676509 6.137432 6.685577 3.966571 5.713155 4.926137 7.735799 8.450132 2.133296 8.251057 9.045625 6.279776 1.092904 6.815113 4.787136 6.742526 7.596855 4.217139 5.986571 5.963746 5.923223 4.840398 9.293692 8.320969 7.770410 8.631886 10.097294 9.078183 1.797661 1.775669 0.000000 5.928122 6.121231 5.482091 5.097397 2.618366 6.239065 6.429677 6.847225 3.103057 4.710367 5.103293 5.996891 4.837863 6.669093 3.964557 6.542826 5.787626 6.166479 7.798845 5.714610 2.133076 6.740585 1.092930 3.922205 4.362834 6.870693 5.843980 7.096867 7.555895 4.195318 4.542076 8.291208 8.540877 7.701906 4.744538 6.261548 6.405425 6.161981 7.671116 7.106267 0.000000 7.249484 7.114962 7.104406 5.879136 3.282727 7.111174 7.879984 7.200533 2.546949 5.952589 6.343991 7.447556 5.683898 8.107119 4.479630 7.397617 7.380430 6.674352 8.469948 7.386933 2.128423 7.201775 1.093753 5.335080 5.581256 8.274211 6.592159 8.643971 8.896628 4.685834 4.679624 8.868930 9.330083 8.203394 6.435387 7.845426 8.136748 6.504939 7.975981 7.781605 1.775480 0.000000 6.266974 6.817055 6.621472 4.665090 2.621786 7.359422 7.891694 6.208763 3.100563 5.155408 5.941015 6.950903 4.841898 7.305407 3.966853 7.418260 7.189443 5.465670 8.506892 7.202615 2.133041 5.754149 1.092737 4.438238 5.426350 7.915955 5.849871 7.742832 8.125980 4.555786 4.170012 9.102952 9.227023 8.199413 6.245968 7.870843 7.765866 4.979221 6.586234 6.247079 1.797413 1.775702 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2860166 0.1690826 0.1570347</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.77205 -18.76847 -18.76828 -18.76423 -10.04331 -10.04062 -10.03643 -10.03234 -9.98534 -9.98264 -9.97436 -9.96721 -9.96691 -9.95519 -9.91032 -9.91004 -9.90665 -9.90078 -1.05861 -1.05039 -1.04684 -1.03802 -0.98333 -0.96767 -0.96491 -0.96185 -0.95496 -0.77164 -0.76035 -0.72150 -0.70676 -0.69112 -0.68695 -0.66777 -0.62268 -0.60505 -0.56929 -0.55781 -0.54488 -0.54351 -0.50400 -0.49292 -0.47016 -0.46051 -0.45601 -0.45267 -0.44565 -0.44079 -0.43908 -0.43669 -0.43175 -0.42463 -0.42182 -0.40870 -0.40826 -0.40199 -0.40112 -0.39674 -0.37864 -0.37291 -0.36995 -0.36570 -0.36346 -0.36107 -0.35934 -0.35488 -0.34352 -0.34124 -0.33549 -0.32921 -0.32426 -0.32134 -0.30477 -0.29631 -0.28771 -0.27341 -0.26852 -0.26738 -0.24464 -0.23976 -0.23729 -0.23355 -0.21142</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.05366 -0.04923 -0.04608 -0.04008 0.02335 0.04114 0.05626 0.07083 0.08247 0.08278 0.09087 0.09691 0.09886 0.10501 0.10850 0.11026 0.12527 0.12831 0.13065 0.13299 0.13630 0.13860 0.14675 0.14885 0.15702 0.16054 0.16380 0.16636 0.16978 0.17259 0.17546 0.17703 0.18073 0.18311 0.18460 0.18654 0.19162 0.19894 0.20892 0.21115 0.22489 0.22866 0.23309 0.24002 0.24243 0.24554 0.24616 0.25467 0.25890 0.26119 0.26341 0.26678 0.27122 0.27901 0.28283 0.30031 0.30601 0.31026 0.31870 0.32953 0.33402 0.35386 0.35882 0.36502 0.37111 0.37754 0.38198 0.38741 0.39627 0.40019 0.41677 0.43147 0.43543 0.45408 0.45757 0.46554 0.48184 0.49523 0.50063 0.51499 0.52037 0.52268 0.53645 0.54333 0.54978 0.55210 0.55946 0.57062 0.58424 0.60277 0.62727 0.64382 0.64891 0.65171 0.65452 0.66269 0.68525 0.69938 0.70906 0.72413 0.74481 0.76956 0.80592 0.81162 0.83092 0.83597 0.84280 0.84547 0.85560 0.85952 0.86594 0.87742 0.87931 0.88991 0.89314 0.90128 0.91425 0.93518 0.94725 0.96197 0.98687 0.99634 1.00886 1.01965 1.05445 1.06161 1.06478 1.06838 1.07870 1.08449 1.08631 1.08787 1.09297 1.09676 1.10474 1.13761 1.14124 1.15250 1.15410 1.17642 1.18511 1.20636 1.21820 1.27676 1.29248 1.30739 1.33431 1.35197 1.36955 1.44721 1.62600 1.63584 1.65858 1.66758 1.74383 1.78695 1.79658 1.82084 1.86172 22.36453 22.37502 22.38270 22.38691 22.43170 22.51291 22.56960 22.59836 22.60776 22.61142 22.61358 22.62116 22.62536 22.65020 41.49970 41.50826 41.51463 41.51554 41.52068 41.52703 41.52927 41.53535 41.58086</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="270">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.2361 4.5743 1.6618 -7.9745 -0.4940 -14.2383</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.4557 -10.9161 -19.6378 -38.3902 7.5893 102.0386 -24.7689 33.9368 39.6852 17.3105</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5650.6430 -2536.4809 -1973.2528 -41.6576 -15.0384 -55.2921 -58.3123 -8.6907 -57.2019 -1336.1063 -1222.0562 -809.5492 -25.1158 92.9214 12.7841</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.279084"
                                 y3="1.551698"
                                 z3="1.323022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.183262"
                                 y3="1.285593"
                                 z3="-1.544114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.790032"
                                 y3="-0.393799"
                                 z3="1.304383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.317642"
                                 y3="0.529103"
                                 z3="0.827461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.533077"
                                 y3="-1.976435"
                                 z3="-0.43281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.324877"
                                 y3="-0.391778"
                                 z3="-3.168307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.774896"
                                 y3="0.687453"
                                 z3="1.878799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.666362"
                                 y3="1.810428"
                                 z3="-0.581554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.857374"
                                 y3="-1.991943"
                                 z3="-0.148925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.058273"
                                 y3="0.354968"
                                 z3="0.474384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.292141"
                                 y3="0.279014"
                                 z3="-0.4487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.418652"
                                 y3="0.78546"
                                 z3="0.470595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.286504"
                                 y3="0.486685"
                                 z3="-0.242764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.727955"
                                 y3="1.874236"
                                 z3="1.314307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.612318"
                                 y3="-0.690479"
                                 z3="-1.177654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.250837"
                                 y3="0.820521"
                                 z3="-2.874537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.027902"
                                 y3="-0.309963"
                                 z3="1.971492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.508597"
                                 y3="1.203163"
                                 z3="0.50063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.205559"
                                 y3="1.987713"
                                 z3="-3.830586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.278921"
                                 y3="-1.567893"
                                 z3="2.768946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.739009"
                                 y3="-2.510759"
                                 z3="0.054837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.520525"
                                 y3="1.040457"
                                 z3="1.606279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.461267"
                                 y3="-3.771282"
                                 z3="0.842568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.05846"
                                 y3="-0.550332"
                                 z3="1.113278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.478401"
                                 y3="-0.721127"
                                 z3="-0.871025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.308086"
                                 y3="1.148938"
                                 z3="-0.067793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.32779"
                                 y3="1.428729"
                                 z3="-0.818831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.104116"
                                 y3="1.895732"
                                 z3="2.351058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.862441"
                                 y3="2.867818"
                                 z3="0.848789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.872815"
                                 y3="-0.78839"
                                 z3="-1.98805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.62647"
                                 y3="-0.566332"
                                 z3="-1.593753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.222649"
                                 y3="1.620365"
                                 z3="-4.866297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.068232"
                                 y3="2.654117"
                                 z3="-3.657339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.293305"
                                 y3="2.584892"
                                 z3="-3.658933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.271586"
                                 y3="-2.4483"
                                 z3="2.103452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.249796"
                                 y3="-1.495091"
                                 z3="3.279044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.476178"
                                 y3="-1.712542"
                                 z3="3.51262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.982216"
                                 y3="0.040743"
                                 z3="1.505082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.302979"
                                 y3="1.807966"
                                 z3="1.515087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.036122"
                                 y3="1.094592"
                                 z3="2.594079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.73269"
                                 y3="-4.407545"
                                 z3="0.314625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.399855"
                                 y3="-4.319569"
                                 z3="1.008111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.023327"
                                 y3="-3.503625"
                                 z3="1.821248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1443999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O9/c1-7(15)19-5-11(21-8(2)16)13-14(23-10(4)18)12(6-20-13)22-9(3)17/h11-14H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,19,15,14,21,18,17,16,13,12,10,11,9,8,7,6,5,1,4,3,2/CRV:7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:43OOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s4s10;s1s12;s5s13;s2s6;s3s7;s4s8;s16;s17;s5s9;s18;s21;s10;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.018082 0.000000 3.176502 3.676412 0.000000 2.834478 4.295692 5.212248 0.000000 4.337579 4.387974 4.920553 2.912309 0.000000 5.004280 2.339152 4.706552 5.484717 4.261688 0.000000 4.611738 4.997393 2.332112 7.171783 7.227057 6.208111 0.000000 4.388724 4.972004 7.078163 2.333702 4.348949 6.037671 8.863930 0.000000 5.642190 6.172261 6.989576 3.111234 2.341621 6.207489 9.263202 3.831667 0.000000 1.483612 2.491184 2.951619 2.408310 2.964934 3.928245 4.932490 4.135973 4.607472 0.000000 2.405204 1.491640 2.402011 3.836882 3.615129 2.801302 4.208759 5.191303 5.636011 1.542816 0.000000 2.427241 2.415652 1.491234 4.756632 4.905136 3.977918 2.746731 6.259790 6.891028 2.399317 1.539681 0.000000 2.457032 2.903706 4.448265 1.486750 2.482715 4.018682 6.425100 2.744230 3.572362 1.529731 2.595177 3.785013 0.000000 1.484363 2.968798 2.504414 4.291067 5.339889 5.038960 3.318276 5.718131 6.948690 2.408627 2.417201 1.540891 3.665615 0.000000 3.854626 3.443025 5.062530 2.450581 1.488205 3.560763 7.213674 3.290740 2.791482 2.571588 3.147566 4.598242 1.538145 4.893369 0.000000 4.370174 1.410987 4.615957 5.150122 4.640600 1.249580 5.918690 5.515119 6.436826 3.585278 2.485884 3.543293 3.670936 4.345615 3.655159 0.000000 4.235555 4.795546 1.408682 6.502212 6.283493 5.807802 1.249572 8.379487 8.336834 4.294347 3.699812 2.458115 5.812098 3.239193 6.471011 5.698603 0.000000 3.891572 5.118722 6.547444 1.406965 3.857957 6.274345 8.413178 1.250913 3.279065 3.666427 4.980197 5.942024 2.450239 5.341712 3.162024 5.847254 7.826353 0.000000 5.254345 2.391949 5.877930 6.019791 5.895716 2.472818 6.857690 5.858604 7.417922 4.744985 3.790026 4.627868 4.619083 5.172591 4.706505 1.509443 6.849018 6.449667 0.000000 5.274584 6.027270 2.395878 7.188977 6.648117 6.735027 2.474861 9.261017 8.654079 5.174580 4.762895 3.779060 6.653243 4.524562 7.145082 6.835401 1.510408 8.571432 8.101957 0.000000 5.217350 5.687983 6.050882 3.164690 1.406263 5.603027 8.367447 4.465158 1.249572 4.026562 4.928139 6.135094 3.344100 6.385000 2.470200 5.966367 7.369407 3.818928 7.133890 7.583319 0.000000 4.835065 6.520603 7.456036 2.391806 4.710029 7.682233 9.306113 2.471652 3.565944 4.766181 6.212071 7.036120 3.766234 6.310622 4.382248 7.309905 8.662137 1.507625 7.952662 9.251246 4.265198 0.000000 6.006203 6.674641 6.260735 4.302809 2.389477 6.468620 8.562485 5.885224 2.469458 4.848668 5.671009 6.686992 4.548438 7.045849 3.780655 6.977194 7.440733 5.094990 8.273451 7.348196 1.512143 5.289294 0.000000 2.123958 3.420166 2.742719 2.625401 2.637640 4.467764 4.935879 4.724399 4.359490 1.108041 2.156284 2.787093 2.173288 2.950620 2.838927 4.382199 4.068265 4.021688 5.674442 4.646392 3.576228 4.872450 4.098393 0.000000 3.379043 2.137073 2.561234 4.342564 3.291934 2.325842 4.518020 5.741180 5.532350 2.232682 1.101514 2.225718 3.081918 3.402038 3.106042 2.538212 3.840432 5.518557 4.021350 4.670045 4.674030 6.725127 5.268855 2.445989 0.000000 3.357295 2.590960 2.128681 5.730138 5.773910 3.990001 2.480669 7.024560 7.824035 3.389045 2.228428 1.101395 4.645368 2.221052 5.368949 3.495417 2.608680 6.840556 4.391215 4.046082 7.069355 8.006337 7.636933 3.852598 2.736799 0.000000 2.680429 2.617615 4.978564 2.121181 3.433117 3.983833 6.713380 2.381368 4.306804 2.178655 2.884940 4.014005 1.104991 3.753176 2.168122 3.353381 6.284297 2.558862 3.975046 7.299801 4.274857 4.028085 5.575403 3.093770 3.535436 4.704645 0.000000 2.122724 4.048779 2.609207 4.872470 5.997730 6.025222 2.969181 6.473477 7.543427 3.175111 3.333426 2.206304 4.495512 1.103092 5.740398 5.402870 2.951290 5.950318 6.247286 4.111096 6.938707 6.721016 7.431911 3.420532 4.197772 2.803228 4.695132 0.000000 2.112838 2.948000 3.421423 4.789899 6.053000 5.201057 3.781178 5.807892 7.571591 3.116025 2.951376 2.188290 4.095990 1.105440 5.370465 4.292859 4.005992 5.633856 4.806519 5.403879 7.122695 6.682462 7.922886 3.874022 3.998220 2.425811 3.876790 1.805594 0.000000 4.214983 2.953970 4.940877 3.427888 2.065471 2.525898 7.001948 4.066446 3.706550 2.870153 2.862863 4.399511 2.200677 4.975857 1.101450 2.807909 6.318536 4.136080 3.926999 7.055284 3.259237 5.437800 4.408313 3.246873 2.603937 4.992050 2.547487 5.907156 5.375605 0.000000 4.629889 4.236289 6.145523 2.675374 2.128776 4.257092 8.271083 2.784763 2.373820 3.511955 4.169085 5.616237 2.174747 5.777041 1.103203 4.312456 7.553632 2.880225 5.119669 8.229258 2.551727 4.050854 4.029225 3.812757 4.170882 6.363148 2.503466 6.633380 6.157086 1.811101 0.000000 6.261206 3.339240 6.677637 6.792892 6.339306 2.634832 7.680176 6.503658 7.817224 5.610692 4.617273 5.532622 5.381276 6.206420 5.194528 2.146545 7.638781 7.166774 1.099061 8.820585 7.548409 8.672634 8.673651 6.467038 4.637908 5.253278 4.787844 7.276196 5.884529 4.298531 5.505170 0.000000 5.405587 2.668660 5.867663 6.623066 6.693954 3.173201 6.468587 6.561847 8.307085 5.137816 4.066792 4.544723 5.254649 5.043933 5.557123 2.154760 6.656561 7.105983 1.103773 8.000603 7.972815 8.586111 9.058216 6.088223 4.416301 4.085051 4.592567 6.056176 4.515883 4.825675 6.055568 1.801454 0.000000 5.087983 2.636789 6.304026 5.583103 5.877860 3.188325 7.372340 5.074349 7.106033 4.702351 4.076805 4.980768 4.309116 5.224592 4.529481 2.155261 7.350448 5.802206 1.103763 8.628348 6.996619 7.299363 8.261484 5.714786 4.484043 4.903790 3.468551 6.314584 4.781400 3.940902 4.766578 1.803253 1.776278 0.000000 5.705184 6.065018 2.656029 7.342411 6.352117 6.379954 3.183825 9.399843 8.447571 5.316407 4.777951 4.069004 6.709041 5.077118 6.962464 6.677611 2.156220 8.742624 8.018201 1.103654 7.304051 9.472055 6.976490 4.725797 4.430861 4.310773 7.411080 4.861055 5.969864 6.779422 8.049491 8.627135 8.004758 8.623504 0.000000 6.149546 6.894328 3.341043 8.208150 7.747058 7.628277 2.636231 10.262970 9.743633 6.183910 5.718965 4.593874 7.684646 5.255085 8.221810 7.695472 2.146450 9.576513 8.890029 1.099135 8.674566 10.231634 8.401068 5.703778 5.660876 4.686410 8.282870 4.717430 6.034508 8.107285 9.308185 9.605756 8.686293 9.452438 1.802087 0.000000 5.066657 6.310059 2.661990 6.767821 6.381903 7.141939 3.180568 8.954857 8.201583 5.018720 4.942507 4.075818 6.451562 4.555639 6.995432 7.222487 2.155621 8.146196 8.530549 1.103798 7.156952 8.669511 6.827946 4.334556 4.918370 4.586467 7.190769 4.031306 5.538939 7.072848 8.039351 9.294779 8.512246 8.945937 1.777573 1.802099 0.000000 5.476989 6.990019 7.786972 2.792422 4.440832 7.861747 9.785659 3.036001 2.851810 5.154377 6.575833 7.509834 4.112434 6.958770 4.368978 7.657680 9.028995 2.128778 8.399321 9.484393 3.693961 1.105815 4.617970 5.090313 6.925741 8.510648 4.547735 7.373788 7.434540 5.456794 3.939652 9.032719 9.120807 7.808384 9.601366 10.497609 8.868407 0.000000 5.591243 7.190473 8.389815 3.319723 5.685785 8.408420 10.146497 2.659779 4.392950 5.651309 7.049096 7.858757 4.579072 7.034113 5.207117 7.949613 9.579106 2.148189 8.424345 10.236279 5.230455 1.099827 6.297270 5.870949 7.620823 8.780106 4.625269 7.454636 7.273959 6.216058 4.739818 9.129133 9.044596 7.661102 10.494487 11.197446 9.667353 1.796125 0.000000 4.521674 6.663564 7.104576 2.528614 4.985830 8.009663 8.849374 3.276246 4.133125 4.669499 6.189835 6.802121 3.997203 5.955690 4.825689 7.611360 8.209072 2.161619 8.339616 8.732660 4.596608 1.101511 5.405986 4.654476 6.761194 7.811908 4.369743 6.197048 6.401828 5.877758 4.720564 9.142664 8.875555 7.750167 9.044933 9.664570 8.072074 1.786506 1.810539 0.000000 6.369982 6.661044 6.127380 4.997566 2.551235 6.132366 8.411558 6.573082 3.250276 5.090639 5.629929 6.650207 4.946033 7.241284 4.007238 6.812111 7.260840 5.887995 8.167949 7.087085 2.162860 6.254688 1.101989 4.327141 5.030561 7.512001 5.959090 7.655027 8.132723 4.374926 4.381286 8.480074 8.949334 8.293852 6.564287 8.125594 6.680009 5.635945 7.267781 6.385548 0.000000 6.935816 7.677022 7.335813 4.971261 3.324364 7.429206 9.625743 6.338369 2.639299 5.839077 6.729346 7.759205 5.397315 8.046827 4.598168 7.945088 8.495683 5.547065 9.187199 8.344811 2.148776 5.508501 1.099532 5.116459 6.346442 8.721158 6.377624 8.409945 8.909302 5.275618 4.631912 9.547723 10.014924 9.115498 7.971978 9.378234 7.768461 4.665101 6.436271 5.677435 1.807790 0.000000 5.577241 6.674166 5.753833 4.163788 2.766484 6.766811 7.986507 6.059058 3.087150 4.586486 5.518456 6.320735 4.552541 6.576511 4.132328 7.174175 6.843934 5.109199 8.516086 6.660595 2.148998 5.189498 1.105100 3.681983 5.220415 7.323850 5.637544 6.816857 7.525965 4.817358 4.544635 9.028560 9.201824 8.512885 6.388997 7.684901 6.026050 4.627908 6.250028 5.078603 1.780858 1.794933 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3015571 0.1589602 0.1418837</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= 259 260 260 260 261 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 15931 NPrTT= 81546 LenC2= 13670 LenP2D= 42133.</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= 270 RedAO= T EigKep= 1.69D-03 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 261 261 262 262 262 MxSgAt= 43 MxSgA2= 43.</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">-1220.45747673228</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.61292897665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155452244368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.71095302224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098024045594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.05703979851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.653913223729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.97935149302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.922311694510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02128157098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041930077962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02358962079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002308049802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02374293189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153311101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02381071354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067781652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02382183325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011119716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02396158559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139752340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02396072541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000860181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02396215258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001427165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02396224201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02396226476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02396226521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02396226545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02396226548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1221.02396227</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">1.217501875277e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.146092978391e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.565448300233e+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=679441101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240576 IEndB=      240576 NGot=   939524096 MDV=   270034116</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270034116 LenY=   269960775</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=  36585 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">-2.48547541e-01 2.14829352e-01 1.40611225e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">8 8 8 8 8 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018746091 0.018157451 0.011898034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016285357 0.016729781 0.001838815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009209363 -0.000675069 0.020470543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003108195 -0.004918917 0.020844884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007428846 -0.002230223 0.022143707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017648868 -0.033100379 0.008173900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013724852 0.012553375 -0.034391453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002962341 0.013006909 -0.043050180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006653748 0.004185618 -0.042103064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010685331 -0.007410886 0.008891019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009857105 -0.026870188 0.015514014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004391733 0.030312910 -0.008578061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019683654 -0.009309660 -0.018619032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005507026 0.011717956 0.006400672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003676110 0.023875507 -0.019599709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001722939 0.021892903 -0.035554110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012327809 -0.028817684 0.025541141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023223446 0.001267053 0.035007534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002675300 -0.001133532 -0.005895892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005371296 -0.004359395 -0.000403604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001593377 -0.024776905 0.030431530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006828547 0.003710335 -0.000756140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001179959 -0.007300500 -0.001125693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020582 -0.011791034 -0.002522485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007080244 -0.003059935 -0.004150568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004760820 -0.005225805 -0.006287011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000812883 0.001656675 -0.005978625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005327599 -0.000231955 0.005305046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005766856 0.006422843 -0.005038687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003021148 0.000131829 -0.006824744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003311317 0.002938168 -0.006042505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002213110 -0.001870431 -0.002727322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002399845 0.008016935 0.000724518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006726312 0.005185229 -0.000692439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005420941 -0.002809962 0.005818663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003230778 -0.001782677 -0.001753563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002251095 0.000817947 0.007974173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057925 -0.005199078 0.006383210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003203976 0.002307032 -0.001895018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002425486 -0.000834938 0.007633602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003967944 0.000636978 0.007250390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000822696 -0.003372144 -0.002348456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001162879 0.001557865 0.008092966</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043050180</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013124456</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">-1221.05967212122</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05968555704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013435829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05968538077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05968559785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05968560959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05968561150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05968561167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05968561172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05968561172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1221.05968561</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">1.215683461555e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.085275499873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.536689767662e+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=679441101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      240576 IEndB=      240576 NGot=   939524096 MDV=   270034116</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   270034116 LenY=   269960775</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=  36585 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="270">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="270">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="270">-18.827502 -18.823049 -18.811165 -18.802350 -18.784843 -18.778734 -18.770321 -18.766866 -18.757323 -10.053876 -10.048129 -10.037492 -10.027466 -9.987780 -9.987586 -9.974022 -9.970122 -9.963181 -9.957537 -9.924066 -9.921728 -9.913066 -9.899409 -1.030610 -1.024730 -1.013868 -1.003266 -0.962708 -0.949127 -0.940815 -0.937073 -0.926056 -0.758335 -0.743505 -0.711757 -0.698717 -0.688772 -0.680570 -0.660783 -0.609180 -0.591237 -0.565281 -0.535956 -0.527976 -0.516146 -0.492688 -0.479853 -0.458190 -0.456814 -0.451832 -0.444310 -0.439452 -0.438929 -0.429897 -0.421891 -0.419697 -0.417167 -0.413972 -0.408549 -0.406130 -0.398140 -0.387143 -0.382119 -0.378986 -0.376779 -0.373818 -0.363737 -0.363101 -0.355708 -0.354310 -0.345691 -0.342172 -0.337609 -0.325718 -0.322570 -0.319849 -0.306096 -0.300280 -0.295383 -0.284921 -0.272964 -0.264601 -0.253623 -0.249783 -0.245136 -0.234467 -0.225091 -0.211451 -0.069564 -0.062974 -0.052010 -0.040109 0.003170 0.028218 0.040443 0.063524 0.073472 0.076622 0.081006 0.086363 0.097461 0.103919 0.105919 0.108388 0.113331 0.117298 0.122918 0.124389 0.130549 0.137083 0.139191 0.143007 0.149818 0.152931 0.154243 0.156977 0.160214 0.161245 0.162338 0.165421 0.169872 0.171751 0.175042 0.181157 0.187814 0.192055 0.201102 0.207347 0.217929 0.227565 0.232567 0.237223 0.240210 0.242481 0.246255 0.253700 0.254534 0.258534 0.260334 0.264949 0.269904 0.280103 0.282412 0.289506 0.298160 0.308532 0.312092 0.321346 0.331117 0.341990 0.354102 0.358549 0.363390 0.365911 0.377919 0.380465 0.385690 0.394948 0.404589 0.411873 0.424332 0.433688 0.449479 0.465189 0.474261 0.475878 0.484580 0.486123 0.499237 0.505458 0.510909 0.513335 0.552435 0.553217 0.562823 0.582812 0.584099 0.601403 0.617862 0.633590 0.639550 0.649712 0.659668 0.670928 0.678799 0.696592 0.701742 0.735034 0.760770 0.784766 0.801438 0.813083 0.821989 0.831281 0.841446 0.843728 0.859047 0.862360 0.869182 0.875531 0.878118 0.896843 0.913236 0.924539 0.931318 0.943407 0.952278 0.968138 0.976507 0.999034 1.004599 1.011584 1.041921 1.042696 1.046865 1.062683 1.075305 1.080579 1.082796 1.087243 1.097011 1.108610 1.116640 1.129362 1.134188 1.151154 1.166662 1.181432 1.195874 1.208169 1.248573 1.261901 1.281872 1.299296 1.308854 1.324087 1.367966 1.457208 1.629714 1.633534 1.644565 1.672787 1.710197 1.736094 1.784889 1.804352 1.821612 22.349027 22.356185 22.357251 22.375620 22.427563 22.508793 22.569773 22.589560 22.594333 22.595676 22.603162 22.610340 22.620764 22.642899 41.492130 41.497256 41.504855 41.507385 41.510051 41.516795 41.526215 41.545898 41.565542</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="270">29.115558 29.115627 29.115926 29.115384 29.116890 29.117087 29.117319 29.116971 29.117114 15.958102 15.958046 15.958567 15.958120 15.957191 15.957173 15.957686 15.957295 15.957105 15.957720 15.954641 15.954734 15.954894 15.954648 2.448910 2.489869 2.444818 2.509253 2.550630 2.813479 2.681239 2.768995 2.822507 1.808315 1.643565 1.565226 1.557014 1.576814 1.549447 1.588811 1.717537 1.786211 1.703996 1.675790 1.651225 1.888439 1.486066 1.469422 1.702467 1.419439 1.491264 1.708847 1.502607 1.493626 1.614105 1.744127 1.780664 1.690913 1.565985 1.325306 1.465922 1.549548 1.622108 1.467094 1.324284 1.586349 1.370703 1.485931 1.449252 1.469475 1.404327 1.633388 1.714242 1.605364 1.994872 1.742713 2.165554 2.195942 2.123991 2.294136 2.373361 2.406501 2.342048 2.396530 2.387830 2.445453 2.436775 2.436015 2.271300 2.250769 2.267883 2.244402 2.262136 2.442751 2.249614 2.189477 1.910132 1.973442 1.780544 1.705603 1.521319 1.564995 1.304255 1.416906 1.386956 1.634373 1.270112 1.236337 1.427465 1.603171 1.282350 1.680719 1.200734 1.615097 1.400537 1.547228 1.200747 1.615383 1.265019 1.499785 1.323407 1.311036 1.698794 1.367839 1.587618 1.532341 1.995098 1.788863 2.170028 1.689714 1.886757 1.581214 1.346021 1.551140 1.481492 1.308651 1.356167 1.467541 1.493443 1.668830 1.463996 1.353407 1.692751 1.699186 1.641261 1.728096 1.808005 1.762859 2.439763 2.048793 2.238949 2.012067 2.324638 2.381368 2.396051 2.409511 2.133763 2.182716 1.958451 1.970373 2.088292 2.377706 1.673637 2.027298 1.913327 2.273741 2.710367 2.851833 2.753337 2.710545 2.266301 2.660950 2.547521 1.928956 1.783676 1.958898 2.522934 2.108063 2.215181 2.650775 2.727151 2.560239 2.359896 2.411291 2.505502 2.574336 2.576971 2.549878 2.548038 2.621374 2.553045 2.671348 2.686354 2.698425 2.845407 2.953053 2.747903 2.859265 2.879143 2.795704 2.877287 2.845952 2.944408 2.912976 2.873418 2.810422 2.788115 2.838861 2.833026 2.872963 2.879130 2.942884 2.829693 2.772893 2.660843 2.667733 2.736393 2.723925 2.675127 2.676227 2.789855 2.734690 2.724944 2.991226 2.872872 2.761204 2.850898 2.800175 2.845089 2.936355 2.913402 2.927099 2.926361 2.909984 3.160444 2.976233 3.158271 3.190810 3.369503 5.101720 5.108856 5.154838 5.200548 4.969710 5.066544 5.194161 5.302066 5.267271 57.404890 57.405470 57.404607 57.405333 57.414555 57.416325 57.398037 57.392330 57.387555 57.388583 57.387301 57.387139 57.387379 57.377241 105.848770 105.848354 105.843907 105.845045 105.845917 105.845680 105.848327 105.842152 105.842570</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.215683461555D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23440.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T08:12:05.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.219903 -0.236173 -0.221567 -0.210353 -0.222181 -0.196803 -0.203209 -0.230375 -0.221179 -0.143840 -0.159884 -0.164029 -0.090357 -0.343818 -0.344347 0.258096 0.268671 0.270296 -0.763925 -0.763109 0.287322 -0.768946 -0.765963 0.290603 0.326806 0.306552 0.294911 0.239698 0.217800 0.258466 0.278115 0.252474 0.246497 0.249854 0.244164 0.250357 0.247772 0.244719 0.243220 0.254480 0.242081 0.247622 0.249386</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">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>
                        </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="270">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="270">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="270">1.13243 0.85928 0.94976 0.91840 1.02284 1.12078 1.25347 0.26515 0.31133 0.41312 1.13241 0.85927 0.94812 0.91430 1.25689 1.17665 0.98042 0.47724 0.37559 0.15084 1.13242 0.85926 0.95071 0.90562 1.11330 1.14830 1.15072 0.28953 0.36600 0.35424 1.13242 0.85925 0.95112 0.91339 1.02083 1.22776 1.16340 0.20025 0.41519 0.37852 1.13241 0.85929 0.95066 0.89478 1.14555 1.08283 1.18590 0.32204 0.29614 0.38620 1.13254 0.85914 0.97616 0.86542 1.01240 1.07217 1.29028 0.38101 0.22181 0.43309 1.13255 0.85915 0.97759 0.85888 1.15322 1.10295 1.11784 0.35547 0.27897 0.40319 1.13253 0.85917 0.97541 0.85995 1.26296 1.04374 1.07172 0.43718 0.34847 0.26171 1.13253 0.85916 0.97492 0.86168 1.09374 1.19270 1.09179 0.26795 0.38038 0.39565 1.17442 0.81394 0.74336 0.57990 0.88606 0.82503 0.84807 0.03111 0.04162 0.11613 1.17443 0.81388 0.74544 0.60881 0.89581 0.87358 0.78621 0.04367 0.20549 0.03234 1.17447 0.81392 0.74938 0.58653 0.93605 0.77423 0.83542 0.16102 0.02848 0.07260 1.17442 0.81396 0.74551 0.57024 0.79040 0.95810 0.81048 0.00815 0.14161 0.04778 1.17441 0.81411 0.74783 0.61296 0.70559 0.92825 0.95635 0.06292 0.12106 0.17986 1.17438 0.81407 0.74328 0.65967 1.00853 0.71742 0.87305 0.23989 0.03054 0.13927 1.17471 0.81400 0.81622 0.22889 0.70689 0.89691 0.81297 0.15943 0.03434 0.05399 1.17470 0.81401 0.81542 0.22056 0.76725 0.88450 0.76782 0.09156 0.05850 0.10467 1.17471 0.81400 0.81669 0.21673 0.81133 0.73440 0.86964 0.06538 0.12444 0.04866 1.17416 0.81432 0.72634 0.72143 0.94200 0.89498 0.91311 0.21212 0.17322 0.18351 1.17416 0.81432 0.72661 0.71929 0.95184 0.88093 0.91604 0.21758 0.16418 0.18997 1.17471 0.81405 0.81614 0.21624 0.80592 0.85080 0.75879 0.06159 0.05870 0.12027 1.17416 0.81432 0.72677 0.72195 0.90486 0.94850 0.89715 0.18245 0.22482 0.17471 1.17417 0.81433 0.72763 0.71342 0.95419 0.87737 0.91504 0.22290 0.15840 0.19358 0.51018 0.22373 0.50503 0.17231 0.50877 0.19750 0.50445 0.20853 0.51218 0.25028 0.51187 0.26292 0.51309 0.21575 0.50515 0.21255 0.50459 0.24451 0.50204 0.24522 0.50155 0.23971 0.50229 0.24530 0.50484 0.24536 0.50240 0.24555 0.49924 0.22934 0.50537 0.25308 0.50446 0.24827 0.50383 0.24549 0.50507 0.24828 0.50210 0.24748</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.246555 -0.271746 -0.270110 -0.262136 -0.255821 -0.244017 -0.239793 -0.252833 -0.250489 -0.059646 -0.179673 -0.132085 -0.060643 -0.303334 -0.400114 0.301651 0.301007 0.324022 -0.755194 -0.754915 0.322796 -0.769689 -0.751032 0.266096 0.322666 0.293727 0.287020 0.237541 0.225206 0.271163 0.282302 0.250904 0.252743 0.258740 0.252406 0.249796 0.252054 0.271416 0.241545 0.247267 0.250686 0.246648 0.250422</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">-9.95086813e-01 -7.41205262e-01 4.15395404e-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">-2.5293 -1.8840 1.0558</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3258</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.3402 -127.4940 -125.8977</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2572 7.2468 -15.3383</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-15.0962 6.7500 8.3462 -0.2572 7.2468 -15.3383</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-9.4277 -50.9431 -20.3453 -18.8124 -44.0820 32.1576 -13.2735 15.0472 2.6844 41.4205</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6720.4965 -1960.7080 -2352.2270 567.7537 510.1992 135.9701 176.2327 176.6810 51.1742 -1370.6772 -1374.8058 -715.7898 -24.5349 123.8377 88.0927</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">-1221.0596856</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.536E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.449E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-11.2236664,5.0184415,6.2052249,-0.191234,5.3877948,-11.4036834</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20O9)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9950868 -0.7412053 0.4153954</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="-0.27908427"
                        y3="1.55169795"
                        z3="1.32302198">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001987 -0.000041518 -0.000007124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000040796 -0.000001892 -0.000033335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000025912 -0.000000041 -0.000002709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000024324 0.000008963 -0.000041411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000017195 0.000025410 -0.000018407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002417 -0.000025880 -0.000012176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006774 -0.000003646 0.000000393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003087 -0.000002594 -0.000009346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011294 0.000011560 0.000004913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000015493 0.000039067 0.000021912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010682 -0.000024974 0.000008568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006354 0.000015924 -0.000002270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000055286 -0.000006494 0.000030323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004713 0.000000370 0.000000590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005626 -0.000024706 0.000008822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018067 0.000041039 0.000040330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000026148 0.000007864 0.000015697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009032 0.000004048 0.000019172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010260 -0.000001704 -0.000002819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002135 -0.000002710 -0.000011007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009277 -0.000030064 -0.000005981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000259 -0.000004879 -0.000007204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000028195 0.000023273 0.000013334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002766 -0.000005233 -0.000002982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001924 0.000006085 -0.000002885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001173 -0.000000238 0.000002742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002948 0.000002419 -0.000004720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001355 0.000004488 -0.000001184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001249 -0.000000347 -0.000005649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000692 0.000006238 0.000003441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001200 -0.000004128 0.000001537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001518 -0.000000472 0.000000340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004662 0.000003006 0.000002763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005138 -0.000002861 -0.000004587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003658 0.000000249 0.000003100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000336 -0.000000111 0.000001091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000070 0.000002900 0.000003492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003771 0.000000567 0.000002676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000000283 -0.000000214 0.000000183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000043 -0.000002928 -0.000000230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000011480 -0.000007245 -0.000007568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000004417 -0.000003559 -0.000000545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000010117 -0.000005034 -0.000001281</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.18326182"
                        y3="1.28559337"
                        z3="-1.54411419"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.79003163"
                        y3="-0.39379894"
                        z3="1.30438309"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.31764162"
                        y3="0.52910301"
                        z3="0.82746081"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.5330766"
                        y3="-1.97643484"
                        z3="-0.43280993"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.32487747"
                        y3="-0.39177791"
                        z3="-3.16830679"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.77489603"
                        y3="0.68745273"
                        z3="1.87879861"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.66636215"
                        y3="1.81042765"
                        z3="-0.58155444"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.85737416"
                        y3="-1.99194272"
                        z3="-0.14892511"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.05827335"
                        y3="0.35496848"
                        z3="0.47438367"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.29214093"
                        y3="0.27901411"
                        z3="-0.44870014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.41865151"
                        y3="0.7854601"
                        z3="0.4705947"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.28650389"
                        y3="0.48668454"
                        z3="-0.24276413"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.72795503"
                        y3="1.87423637"
                        z3="1.31430689"/>
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                        id="a15"
                        x3="1.61231757"
                        y3="-0.6904794"
                        z3="-1.17765399"/>
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                        x3="-1.25083728"
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                        z3="-2.87453682"/>
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                        id="a17"
                        x3="-4.02790175"
                        y3="-0.30996262"
                        z3="1.97149217"/>
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                        id="a18"
                        x3="3.50859699"
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                        id="a19"
                        x3="-1.20555858"
                        y3="1.98771309"
                        z3="-3.83058574"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.27892103"
                        y3="-1.56789322"
                        z3="2.7689458"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.7390092"
                        y3="-2.51075933"
                        z3="0.05483715"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.52052549"
                        y3="1.04045716"
                        z3="1.60627882"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.46126694"
                        y3="-3.7712818"
                        z3="0.84256761"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.05845992"
                        y3="-0.55033209"
                        z3="1.11327776"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.47840071"
                        y3="-0.72112656"
                        z3="-0.87102507"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.30808568"
                        y3="1.14893756"
                        z3="-0.06779312"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.32779024"
                        y3="1.42872872"
                        z3="-0.81883056"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.10411561"
                        y3="1.89573207"
                        z3="2.35105805"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.8624405"
                        y3="2.8678177"
                        z3="0.84878866"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.87281529"
                        y3="-0.78838973"
                        z3="-1.98805048"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.62646997"
                        y3="-0.56633173"
                        z3="-1.59375291"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.2226486"
                        y3="1.62036456"
                        z3="-4.8662971"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.06823246"
                        y3="2.6541174"
                        z3="-3.65733861"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.29330504"
                        y3="2.58489162"
                        z3="-3.65893298"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.27158562"
                        y3="-2.44830048"
                        z3="2.10345237"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.24979586"
                        y3="-1.49509107"
                        z3="3.2790438"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.47617846"
                        y3="-1.7125421"
                        z3="3.51261965"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.98221551"
                        y3="0.04074343"
                        z3="1.50508188"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.30297922"
                        y3="1.80796557"
                        z3="1.51508654"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.03612192"
                        y3="1.09459221"
                        z3="2.59407868"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.73268952"
                        y3="-4.40754476"
                        z3="0.31462455"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.39985547"
                        y3="-4.31956871"
                        z3="1.00811104"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.02332738"
                        y3="-3.50362511"
                        z3="1.82124802"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.1443999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20O9/c1-7(15)19-5-11(21-8(2)16)13-14(23-10(4)18)12(6-20-13)22-9(3)17/h11-14H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,19,15,14,21,18,17,16,13,12,10,11,9,8,7,6,5,1,4,3,2/CRV:7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:43OOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s4s10;s1s12;s5s13;s2s6;s3s7;s4s8;s16;s17;s5s9;s18;s21;s10;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103857</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20O9)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.27908"
                        y3="1.5517"
                        z3="1.32302"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.18326"
                        y3="1.28559"
                        z3="-1.54411"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.79003"
                        y3="-0.3938"
                        z3="1.30438"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.31764"
                        y3="0.5291"
                        z3="0.82746"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.53308"
                        y3="-1.97644"
                        z3="-0.43281"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.32488"
                        y3="-0.39178"
                        z3="-3.16831"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.7749"
                        y3="0.68745"
                        z3="1.8788"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.66636"
                        y3="1.81043"
                        z3="-0.58155"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.85737"
                        y3="-1.99194"
                        z3="-0.14893"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.05827"
                        y3="0.35497"
                        z3="0.47438"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.29214"
                        y3="0.27901"
                        z3="-0.4487"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.41865"
                        y3="0.78546"
                        z3="0.4706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2865"
                        y3="0.48669"
                        z3="-0.24276"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.72796"
                        y3="1.87424"
                        z3="1.31431"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.61232"
                        y3="-0.69048"
                        z3="-1.17765"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.25084"
                        y3="0.82052"
                        z3="-2.87454"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0279"
                        y3="-0.30996"
                        z3="1.97149"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5086"
                        y3="1.20316"
                        z3="0.50063"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.20556"
                        y3="1.98771"
                        z3="-3.83059"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.27892"
                        y3="-1.56789"
                        z3="2.76895"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.73901"
                        y3="-2.51076"
                        z3="0.05484"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.52053"
                        y3="1.04046"
                        z3="1.60628"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.46127"
                        y3="-3.77128"
                        z3="0.84257"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.05846"
                        y3="-0.55033"
                        z3="1.11328"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.4784"
                        y3="-0.72113"
                        z3="-0.87103"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.30809"
                        y3="1.14894"
                        z3="-0.06779"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.32779"
                        y3="1.42873"
                        z3="-0.81883"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.10412"
                        y3="1.89573"
                        z3="2.35106"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.86244"
                        y3="2.86782"
                        z3="0.84879"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.87282"
                        y3="-0.78839"
                        z3="-1.98805"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.62647"
                        y3="-0.56633"
                        z3="-1.59375"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.22265"
                        y3="1.62037"
                        z3="-4.8663"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.06823"
                        y3="2.65412"
                        z3="-3.65734"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.29331"
                        y3="2.58489"
                        z3="-3.65893"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.27159"
                        y3="-2.4483"
                        z3="2.10345"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.2498"
                        y3="-1.49509"
                        z3="3.27904"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.47618"
                        y3="-1.71254"
                        z3="3.51262"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.98222"
                        y3="0.04074"
                        z3="1.50508"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.30298"
                        y3="1.80797"
                        z3="1.51509"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.03612"
                        y3="1.09459"
                        z3="2.59408"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.73269"
                        y3="-4.40754"
                        z3="0.31463"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.39986"
                        y3="-4.31957"
                        z3="1.00811"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.02333"
                        y3="-3.50363"
                        z3="1.82125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <formula concise="C 14 H 20 O 9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.1443999999998</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/C14H20O9/c1-7(15)19-5-11(21-8(2)16)13-14(23-10(4)18)12(6-20-13)22-9(3)17/h11-14H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,19,15,14,21,18,17,16,13,12,10,11,9,8,7,6,5,1,4,3,2/CRV:7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:43OOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s4s10;s1s12;s5s13;s2s6;s3s7;s4s8;s16;s17;s5s9;s18;s21;s10;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/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-3386.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=000103857-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000103857</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">16 16 16 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">15.9949146 15.9949146 15.9949146 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 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="43">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000240 0.000064 0.160898 0.026373</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">-1.658949e-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">2111.8425447694</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">270</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-0.279084"
                                 y3="1.551698"
                                 z3="1.323022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.183262"
                                 y3="1.285593"
                                 z3="-1.544114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.790032"
                                 y3="-0.393799"
                                 z3="1.304383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.317642"
                                 y3="0.529103"
                                 z3="0.827461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.533077"
                                 y3="-1.976435"
                                 z3="-0.43281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.324877"
                                 y3="-0.391778"
                                 z3="-3.168307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.774896"
                                 y3="0.687453"
                                 z3="1.878799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.666362"
                                 y3="1.810428"
                                 z3="-0.581554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.857374"
                                 y3="-1.991943"
                                 z3="-0.148925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.058273"
                                 y3="0.354968"
                                 z3="0.474384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.292141"
                                 y3="0.279014"
                                 z3="-0.4487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.418652"
                                 y3="0.78546"
                                 z3="0.470595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.286504"
                                 y3="0.486685"
                                 z3="-0.242764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.727955"
                                 y3="1.874236"
                                 z3="1.314307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.612318"
                                 y3="-0.690479"
                                 z3="-1.177654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.250837"
                                 y3="0.820521"
                                 z3="-2.874537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.027902"
                                 y3="-0.309963"
                                 z3="1.971492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.508597"
                                 y3="1.203163"
                                 z3="0.50063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.205559"
                                 y3="1.987713"
                                 z3="-3.830586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.278921"
                                 y3="-1.567893"
                                 z3="2.768946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.739009"
                                 y3="-2.510759"
                                 z3="0.054837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.520525"
                                 y3="1.040457"
                                 z3="1.606279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.461267"
                                 y3="-3.771282"
                                 z3="0.842568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.05846"
                                 y3="-0.550332"
                                 z3="1.113278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.478401"
                                 y3="-0.721127"
                                 z3="-0.871025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.308086"
                                 y3="1.148938"
                                 z3="-0.067793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.32779"
                                 y3="1.428729"
                                 z3="-0.818831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.104116"
                                 y3="1.895732"
                                 z3="2.351058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.862441"
                                 y3="2.867818"
                                 z3="0.848789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.872815"
                                 y3="-0.78839"
                                 z3="-1.98805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.62647"
                                 y3="-0.566332"
                                 z3="-1.593753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.222649"
                                 y3="1.620365"
                                 z3="-4.866297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.068232"
                                 y3="2.654117"
                                 z3="-3.657339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.293305"
                                 y3="2.584892"
                                 z3="-3.658933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.271586"
                                 y3="-2.4483"
                                 z3="2.103452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.249796"
                                 y3="-1.495091"
                                 z3="3.279044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.476178"
                                 y3="-1.712542"
                                 z3="3.51262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.982216"
                                 y3="0.040743"
                                 z3="1.505082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.302979"
                                 y3="1.807966"
                                 z3="1.515087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.036122"
                                 y3="1.094592"
                                 z3="2.594079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.73269"
                                 y3="-4.407545"
                                 z3="0.314625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.399855"
                                 y3="-4.319569"
                                 z3="1.008111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.023327"
                                 y3="-3.503625"
                                 z3="1.821248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1443999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O9/c1-7(15)19-5-11(21-8(2)16)13-14(23-10(4)18)12(6-20-13)22-9(3)17/h11-14H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,19,15,14,21,18,17,16,13,12,10,11,9,8,7,6,5,1,4,3,2/CRV:7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:43OOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s4s10;s1s12;s5s13;s2s6;s3s7;s4s8;s16;s17;s5s9;s18;s21;s10;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.018082 0.000000 3.176502 3.676412 0.000000 2.834478 4.295692 5.212249 0.000000 4.337580 4.387975 4.920554 2.912309 0.000000 5.004280 2.339152 4.706553 5.484718 4.261688 0.000000 4.611739 4.997393 2.332112 7.171784 7.227057 6.208112 0.000000 4.388724 4.972004 7.078163 2.333701 4.348949 6.037671 8.863930 0.000000 5.642190 6.172261 6.989576 3.111234 2.341621 6.207489 9.263202 3.831668 0.000000 1.483613 2.491184 2.951619 2.408310 2.964934 3.928246 4.932490 4.135973 4.607472 0.000000 2.405204 1.491639 2.402011 3.836882 3.615129 2.801303 4.208759 5.191303 5.636011 1.542817 0.000000 2.427242 2.415652 1.491233 4.756633 4.905137 3.977919 2.746731 6.259790 6.891029 2.399318 1.539681 0.000000 2.457032 2.903706 4.448265 1.486750 2.482715 4.018683 6.425100 2.744230 3.572363 1.529731 2.595178 3.785014 0.000000 1.484363 2.968798 2.504414 4.291067 5.339889 5.038960 3.318276 5.718130 6.948690 2.408627 2.417201 1.540891 3.665615 0.000000 3.854626 3.443025 5.062530 2.450581 1.488205 3.560763 7.213675 3.290740 2.791481 2.571588 3.147566 4.598243 1.538145 4.893369 0.000000 4.370175 1.410987 4.615958 5.150122 4.640600 1.249581 5.918691 5.515119 6.436826 3.585278 2.485884 3.543294 3.670937 4.345615 3.655159 0.000000 4.235556 4.795546 1.408682 6.502212 6.283493 5.807803 1.249572 8.379487 8.336834 4.294347 3.699812 2.458115 5.812098 3.239193 6.471012 5.698603 0.000000 3.891572 5.118722 6.547445 1.406965 3.857957 6.274345 8.413178 1.250913 3.279065 3.666427 4.980197 5.942025 2.450239 5.341712 3.162023 5.847254 7.826353 0.000000 5.254345 2.391950 5.877930 6.019792 5.895717 2.472818 6.857691 5.858605 7.417923 4.744986 3.790027 4.627868 4.619083 5.172591 4.706505 1.509443 6.849018 6.449668 0.000000 5.274584 6.027269 2.395878 7.188978 6.648118 6.735028 2.474861 9.261016 8.654079 5.174580 4.762895 3.779059 6.653243 4.524561 7.145082 6.835402 1.510408 8.571432 8.101957 0.000000 5.217349 5.687982 6.050883 3.164689 1.406262 5.603027 8.367447 4.465158 1.249572 4.026561 4.928139 6.135094 3.344100 6.384999 2.470200 5.966367 7.369407 3.818928 7.133889 7.583319 0.000000 4.835064 6.520602 7.456036 2.391806 4.710028 7.682232 9.306113 2.471652 3.565944 4.766180 6.212071 7.036120 3.766234 6.310621 4.382247 7.309904 8.662137 1.507624 7.952662 9.251245 4.265197 0.000000 6.006203 6.674641 6.260735 4.302809 2.389477 6.468621 8.562485 5.885224 2.469458 4.848668 5.671009 6.686993 4.548439 7.045849 3.780656 6.977194 7.440733 5.094990 8.273452 7.348196 1.512144 5.289294 0.000000 2.123958 3.420166 2.742719 2.625401 2.637641 4.467765 4.935879 4.724399 4.359490 1.108040 2.156284 2.787093 2.173288 2.950620 2.838928 4.382199 4.068265 4.021688 5.674443 4.646392 3.576228 4.872449 4.098393 0.000000 3.379044 2.137073 2.561234 4.342565 3.291934 2.325843 4.518020 5.741180 5.532350 2.232682 1.101514 2.225718 3.081918 3.402038 3.106043 2.538213 3.840431 5.518558 4.021350 4.670044 4.674029 6.725127 5.268855 2.445989 0.000000 3.357296 2.590960 2.128681 5.730139 5.773911 3.990001 2.480669 7.024560 7.824036 3.389045 2.228428 1.101395 4.645369 2.221052 5.368950 3.495417 2.608680 6.840556 4.391216 4.046082 7.069355 8.006337 7.636934 3.852599 2.736800 0.000000 2.680429 2.617614 4.978564 2.121182 3.433118 3.983833 6.713380 2.381368 4.306805 2.178655 2.884940 4.014006 1.104991 3.753176 2.168122 3.353381 6.284297 2.558862 3.975046 7.299801 4.274857 4.028085 5.575404 3.093771 3.535437 4.704645 0.000000 2.122724 4.048778 2.609207 4.872470 5.997731 6.025222 2.969180 6.473477 7.543427 3.175111 3.333425 2.206304 4.495512 1.103092 5.740399 5.402870 2.951290 5.950318 6.247286 4.111095 6.938707 6.721016 7.431912 3.420532 4.197772 2.803228 4.695132 0.000000 2.112839 2.948000 3.421423 4.789899 6.053001 5.201058 3.781178 5.807893 7.571591 3.116026 2.951377 2.188291 4.095990 1.105440 5.370465 4.292859 4.005992 5.633857 4.806519 5.403879 7.122696 6.682462 7.922887 3.874023 3.998221 2.425811 3.876791 1.805594 0.000000 4.214983 2.953970 4.940877 3.427888 2.065470 2.525897 7.001948 4.066447 3.706550 2.870152 2.862863 4.399511 2.200677 4.975856 1.101450 2.807909 6.318536 4.136080 3.927000 7.055283 3.259236 5.437800 4.408313 3.246872 2.603937 4.992050 2.547487 5.907156 5.375606 0.000000 4.629889 4.236289 6.145523 2.675375 2.128776 4.257092 8.271083 2.784764 2.373820 3.511955 4.169085 5.616238 2.174747 5.777041 1.103202 4.312456 7.553632 2.880226 5.119669 8.229258 2.551727 4.050854 4.029225 3.812758 4.170883 6.363149 2.503466 6.633381 6.157087 1.811101 0.000000 6.261206 3.339240 6.677637 6.792893 6.339306 2.634832 7.680176 6.503659 7.817225 5.610693 4.617274 5.532622 5.381276 6.206420 5.194528 2.146544 7.638781 7.166774 1.099060 8.820585 7.548409 8.672634 8.673652 6.467038 4.637908 5.253278 4.787843 7.276196 5.884529 4.298532 5.505171 0.000000 5.405587 2.668661 5.867663 6.623066 6.693954 3.173201 6.468587 6.561847 8.307084 5.137816 4.066792 4.544724 5.254649 5.043934 5.557122 2.154759 6.656562 7.105983 1.103772 8.000603 7.972814 8.586110 9.058216 6.088223 4.416301 4.085051 4.592567 6.056176 4.515884 4.825675 6.055568 1.801453 0.000000 5.087983 2.636790 6.304027 5.583103 5.877861 3.188325 7.372341 5.074349 7.106033 4.702352 4.076805 4.980769 4.309116 5.224593 4.529481 2.155261 7.350448 5.802206 1.103764 8.628348 6.996619 7.299363 8.261484 5.714786 4.484043 4.903790 3.468550 6.314584 4.781401 3.940903 4.766578 1.803253 1.776277 0.000000 5.705184 6.065018 2.656029 7.342412 6.352117 6.379955 3.183824 9.399843 8.447571 5.316407 4.777951 4.069004 6.709041 5.077118 6.962465 6.677611 2.156219 8.742624 8.018201 1.103654 7.304051 9.472055 6.976490 4.725797 4.430860 4.310772 7.411080 4.861054 5.969863 6.779421 8.049491 8.627135 8.004757 8.623504 0.000000 6.149547 6.894328 3.341043 8.208151 7.747059 7.628278 2.636231 10.262970 9.743633 6.183910 5.718965 4.593874 7.684646 5.255085 8.221810 7.695472 2.146450 9.576513 8.890029 1.099135 8.674566 10.231633 8.401069 5.703778 5.660876 4.686411 8.282870 4.717430 6.034508 8.107285 9.308185 9.605757 8.686293 9.452438 1.802087 0.000000 5.066657 6.310058 2.661990 6.767821 6.381904 7.141939 3.180568 8.954857 8.201583 5.018720 4.942506 4.075818 6.451562 4.555638 6.995432 7.222487 2.155621 8.146196 8.530549 1.103798 7.156952 8.669510 6.827946 4.334555 4.918370 4.586467 7.190769 4.031305 5.538939 7.072847 8.039350 9.294779 8.512246 8.945937 1.777574 1.802100 0.000000 5.476989 6.990019 7.786973 2.792422 4.440832 7.861747 9.785660 3.036002 2.851810 5.154377 6.575834 7.509834 4.112434 6.958770 4.368978 7.657680 9.028995 2.128778 8.399322 9.484394 3.693961 1.105815 4.617970 5.090314 6.925742 8.510649 4.547736 7.373789 7.434541 5.456795 3.939652 9.032720 9.120808 7.808384 9.601366 10.497609 8.868407 0.000000 5.591242 7.190473 8.389815 3.319722 5.685785 8.408420 10.146497 2.659779 4.392951 5.651309 7.049096 7.858757 4.579071 7.034112 5.207116 7.949613 9.579106 2.148189 8.424345 10.236278 5.230455 1.099827 6.297271 5.870950 7.620824 8.780106 4.625270 7.454637 7.273959 6.216059 4.739818 9.129133 9.044596 7.661103 10.494488 11.197446 9.667353 1.796125 0.000000 4.521674 6.663565 7.104576 2.528614 4.985830 8.009663 8.849374 3.276246 4.133125 4.669499 6.189835 6.802121 3.997203 5.955690 4.825689 7.611361 8.209073 2.161620 8.339617 8.732660 4.596608 1.101511 5.405986 4.654476 6.761194 7.811908 4.369744 6.197048 6.401829 5.877758 4.720564 9.142665 8.875555 7.750167 9.044933 9.664570 8.072073 1.786507 1.810539 0.000000 6.369982 6.661044 6.127381 4.997566 2.551235 6.132366 8.411559 6.573082 3.250276 5.090639 5.629929 6.650208 4.946034 7.241284 4.007239 6.812111 7.260841 5.887995 8.167950 7.087086 2.162860 6.254688 1.101989 4.327142 5.030561 7.512002 5.959091 7.655027 8.132724 4.374926 4.381286 8.480075 8.949334 8.293853 6.564288 8.125594 6.680009 5.635945 7.267782 6.385548 0.000000 6.935816 7.677021 7.335813 4.971261 3.324363 7.429206 9.625743 6.338369 2.639299 5.839076 6.729345 7.759205 5.397316 8.046826 4.598168 7.945088 8.495682 5.547065 9.187199 8.344810 2.148777 5.508501 1.099532 5.116459 6.346441 8.721159 6.377625 8.409945 8.909303 5.275617 4.631912 9.547724 10.014924 9.115498 7.971978 9.378234 7.768461 4.665101 6.436271 5.677435 1.807789 0.000000 5.577241 6.674165 5.753833 4.163788 2.766484 6.766810 7.986506 6.059058 3.087150 4.586485 5.518455 6.320735 4.552541 6.576511 4.132328 7.174175 6.843933 5.109199 8.516086 6.660595 2.148998 5.189498 1.105100 3.681983 5.220415 7.323850 5.637544 6.816857 7.525965 4.817357 4.544635 9.028560 9.201824 8.512885 6.388997 7.684901 6.026050 4.627908 6.250028 5.078603 1.780858 1.794933 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20O9</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="-0.633034"
                                 y3="-0.189529"
                                 z3="1.89879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.184716"
                                 y3="2.054862"
                                 z3="-0.042131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.88995"
                                 y3="-1.201743"
                                 z3="-0.094178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.10133"
                                 y3="-0.422656"
                                 z3="1.189444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.747668"
                                 y3="-0.768435"
                                 z3="-1.680557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.957938"
                                 y3="2.458543"
                                 z3="-2.334999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.035257"
                                 y3="-1.016876"
                                 z3="0.801493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.440729"
                                 y3="1.42697"
                                 z3="1.67013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.014089"
                                 y3="-1.072765"
                                 z3="-1.176669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.187033"
                                 y3="-0.166359"
                                 z3="0.483992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.296821"
                                 y3="0.586406"
                                 z3="-0.278896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.566588"
                                 y3="0.1406"
                                 z3="0.469145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.203914"
                                 y3="0.465284"
                                 z3="0.404184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.0996"
                                 y3="0.036934"
                                 z3="1.933904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.760752"
                                 y3="0.568003"
                                 z3="-1.025945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.054313"
                                 y3="2.895101"
                                 z3="-1.168131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.194357"
                                 y3="-1.673672"
                                 z3="0.151156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.236448"
                                 y3="0.195162"
                                 z3="1.745643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.038373"
                                 y3="4.340282"
                                 z3="-0.732683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.385978"
                                 y3="-3.033348"
                                 z3="-0.478045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.946389"
                                 y3="-1.503492"
                                 z3="-1.662385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.134336"
                                 y3="-0.836846"
                                 z3="2.379431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.729727"
                                 y3="-2.855887"
                                 z3="-2.303216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.153762"
                                 y3="-1.203337"
                                 z3="0.094992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.321412"
                                 y3="0.378306"
                                 z3="-1.360295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.427839"
                                 y3="0.813286"
                                 z3="0.33199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.200244"
                                 y3="1.469898"
                                 z3="0.864338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.586016"
                                 y3="-0.798203"
                                 z3="2.465655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.294705"
                                 y3="0.983731"
                                 z3="2.470101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.129462"
                                 y3="1.20231"
                                 z3="-1.668068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.793373"
                                 y3="0.955182"
                                 z3="-0.996939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.90118"
                                 y3="4.990485"
                                 z3="-1.608096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.984792"
                                 y3="4.594217"
                                 z3="-0.224626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.223854"
                                 y3="4.510101"
                                 z3="-0.007415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.206585"
                                 y3="-2.9782"
                                 z3="-1.565625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.408415"
                                 y3="-3.388677"
                                 z3="-0.287098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.657457"
                                 y3="-3.750481"
                                 z3="-0.061694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.714769"
                                 y3="-1.327166"
                                 z3="1.575994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.829847"
                                 y3="-0.3506"
                                 z3="3.079038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.542626"
                                 y3="-1.610333"
                                 z3="2.894138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.139698"
                                 y3="-2.757944"
                                 z3="-3.228771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.700953"
                                 y3="-3.325502"
                                 z3="-2.515705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.160653"
                                 y3="-3.503045"
                                 z3="-1.611415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 20 O 9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1443999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O9/c1-7(15)19-5-11(21-8(2)16)13-14(23-10(4)18)12(6-20-13)22-9(3)17/h11-14H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,19,15,14,21,18,17,16,13,12,10,11,9,8,7,6,5,1,4,3,2/CRV:7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:43OOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s4s10;s1s12;s5s13;s2s6;s3s7;s4s8;s16;s17;s5s9;s18;s21;s10;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3015571 0.1589602 0.1418837</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= 15931 NPrTT= 81546 LenC2= 13670 LenP2D= 42133.</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= 270 RedAO= T EigKep= 1.69D-03 NBF= 270</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270</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= 262 262 262 262 262 MxSgAt= 43 MxSgA2= 43.</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">-1220.51292216121</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.65247851010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139556348889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.72072503457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068246524464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1220.08839364300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.632331391567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.02144227165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.933048628655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05646140943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035019137782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05908614510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002624735661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05935457183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000268426731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05943006586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075494033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05944631805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016252196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05965433560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208017543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05965487374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000538143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05965500716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05965628085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001273692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05965632733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05965632815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05965632838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.05965632850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</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">-1221.05965633</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">1.215683622514e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.085275632599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.536689808987e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      241024 IEndB=      241024 NGot=   402653184 MDV=   402501971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402501971 LenY=   402428630</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652480 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 740000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 2.09D+02 4.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.53D+02 2.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 3.90D-01 5.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.36D-04 1.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.19D-08 8.38D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.16D-12 9.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 6.35D-16 1.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 617 with 132 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 178.33 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">194.641 2.992 185.663 2.710 5.534 154.690</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">308.875 5.882 298.009 0.077 17.330 272.405</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">PT6296.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T08:38:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.82748 -18.82306 -18.81116 -18.80235 -18.78484 -18.77873 -18.77034 -18.76687 -18.75733 -10.05387 -10.04813 -10.03749 -10.02747 -9.98778 -9.98758 -9.97401 -9.97013 -9.96317 -9.95753 -9.92406 -9.92173 -9.91307 -9.89942 -1.03060 -1.02473 -1.01387 -1.00327 -0.96271 -0.94913 -0.94082 -0.93707 -0.92606 -0.75834 -0.74350 -0.71175 -0.69872 -0.68877 -0.68057 -0.66078 -0.60918 -0.59124 -0.56528 -0.53596 -0.52798 -0.51614 -0.49268 -0.47985 -0.45819 -0.45681 -0.45183 -0.44431 -0.43945 -0.43893 -0.42990 -0.42189 -0.41970 -0.41716 -0.41397 -0.40855 -0.40613 -0.39814 -0.38714 -0.38212 -0.37898 -0.37678 -0.37382 -0.36374 -0.36310 -0.35571 -0.35431 -0.34569 -0.34217 -0.33761 -0.32572 -0.32257 -0.31985 -0.30609 -0.30028 -0.29539 -0.28492 -0.27296 -0.26461 -0.25362 -0.24978 -0.24513 -0.23447 -0.22509 -0.21147</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.06956 -0.06298 -0.05201 -0.04011 0.00317 0.02823 0.04044 0.06352 0.07347 0.07663 0.08100 0.08636 0.09746 0.10398 0.10591 0.10841 0.11333 0.11731 0.12292 0.12439 0.13054 0.13708 0.13920 0.14301 0.14982 0.15293 0.15425 0.15699 0.16022 0.16124 0.16234 0.16542 0.16987 0.17175 0.17504 0.18115 0.18781 0.19206 0.20111 0.20736 0.21795 0.22758 0.23258 0.23723 0.24022 0.24248 0.24625 0.25370 0.25453 0.25853 0.26032 0.26494 0.26990 0.28010 0.28239 0.28949 0.29818 0.30855 0.31212 0.32136 0.33120 0.34199 0.35416 0.35856 0.36341 0.36590 0.37792 0.38049 0.38567 0.39497 0.40459 0.41187 0.42435 0.43370 0.44950 0.46514 0.47425 0.47587 0.48459 0.48612 0.49923 0.50548 0.51093 0.51334 0.55243 0.55322 0.56283 0.58281 0.58408 0.60141 0.61785 0.63359 0.63953 0.64970 0.65966 0.67093 0.67876 0.69658 0.70175 0.73506 0.76079 0.78479 0.80145 0.81310 0.82201 0.83128 0.84144 0.84373 0.85906 0.86236 0.86919 0.87555 0.87814 0.89685 0.91325 0.92455 0.93133 0.94342 0.95228 0.96815 0.97650 0.99905 1.00460 1.01158 1.04193 1.04270 1.04687 1.06269 1.07531 1.08057 1.08279 1.08724 1.09701 1.10863 1.11663 1.12937 1.13419 1.15118 1.16667 1.18144 1.19587 1.20818 1.24858 1.26191 1.28189 1.29933 1.30887 1.32414 1.36799 1.45720 1.62972 1.63352 1.64456 1.67279 1.71021 1.73611 1.78488 1.80436 1.82162 22.34903 22.35619 22.35726 22.37562 22.42757 22.50880 22.56978 22.58956 22.59434 22.59568 22.60316 22.61035 22.62076 22.64290 41.49213 41.49726 41.50487 41.50739 41.51005 41.51680 41.52621 41.54590 41.56552</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">O O O O O O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.246456 -0.271865 -0.270113 -0.262214 -0.255821 -0.244077 -0.239800 -0.252863 -0.250507 -0.060257 -0.179191 -0.132087 -0.060311 -0.303182 -0.400099 0.301707 0.301009 0.324024 -0.755203 -0.754904 0.322822 -0.769641 -0.751071 0.266189 0.322617 0.293635 0.286957 0.237510 0.225130 0.271181 0.282236 0.250912 0.252732 0.258757 0.252400 0.249797 0.252053 0.271410 0.241545 0.247258 0.250686 0.246666 0.250428</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O O O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.246456 -0.271865 -0.270113 -0.262214 -0.255821 -0.244077 -0.239800 -0.252863 -0.250507 0.205933 0.143426 0.161548 0.226646 0.159458 0.153318 0.301707 0.301009 0.324024 0.007198 -0.000654 0.322822 -0.009429 -0.003291</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">-9.43695895e-01 -7.33971483e-01 -5.31940882e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.94641250e+02 2.99249159e+00 1.85662744e+02 2.70969509e+00 5.53387600e+00 1.54689600e+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">-6.1633 -1.3455 -0.0012 -0.0010 -0.0008 2.3139 17.7275 22.7616 29.9908</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">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="123">17.6834 22.7198 29.9473 30.7016 33.2340 37.9318 47.5920 49.3252 54.1893 60.1596 67.9717 71.2778 83.2385 86.7884 102.3017 108.2948 133.1538 138.7675 164.9477 189.3669 207.7088 217.7627 257.0596 267.4054 271.9756 339.6332 353.1577 366.1466 398.0615 418.5053 434.3526 488.2678 522.6707 550.3526 561.8287 563.2731 564.8179 596.9253 599.1803 616.0327 631.0964 647.4831 716.5441 753.5053 765.2255 797.5972 823.4706 841.7522 871.9685 880.6218 893.7696 909.8297 925.8394 955.4134 986.3101 991.9898 994.5781 997.3430 1000.4787 1023.4119 1033.4238 1042.0064 1042.5194 1043.2512 1044.2341 1046.9564 1055.9797 1079.5915 1144.4853 1168.5323 1185.9725 1187.3648 1195.9715 1210.0899 1231.4668 1233.4340 1260.6307 1274.9884 1277.8857 1306.7364 1308.8868 1326.9086 1337.8358 1360.4323 1375.5172 1381.8528 1383.9316 1385.1814 1387.7521 1451.3743 1451.7445 1453.1988 1453.3797 1453.4336 1453.9845 1455.3060 1456.1985 1461.3121 1468.3135 1654.3329 1654.9895 1658.7988 1660.1767 3003.7747 3004.0466 3007.2303 3009.1546 3009.2860 3013.2347 3038.5363 3051.7722 3078.0633 3084.8838 3091.0362 3096.3085 3097.1951 3098.8715 3099.2482 3112.0235 3141.9219 3143.4984 3145.4098 3145.9392</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">6.4028 3.9836 1.3976 1.8401 1.5289 1.5497 6.6328 6.1706 3.1889 2.9782 2.6281 4.4149 4.3316 3.7651 4.0115 1.1210 3.1923 5.6732 6.0420 8.4465 7.1672 4.5512 6.3782 6.0246 5.0068 3.9895 2.9443 3.4427 3.5552 3.5269 3.2644 3.4357 4.0619 3.1796 3.2407 3.2347 3.2012 5.3671 4.5339 4.5061 4.7047 4.4685 5.9405 5.6526 4.4095 4.2639 4.1848 4.7294 4.0171 4.7434 4.6682 4.2158 4.2258 3.7116 2.4812 1.8768 1.9816 1.8516 2.5734 2.7357 2.5308 2.1032 1.6933 1.6797 2.2050 1.6773 3.4272 1.9339 1.3594 1.7624 3.1077 3.1230 3.3501 2.9839 1.6489 1.4513 1.1884 1.3331 1.2494 1.3890 1.3990 1.2751 1.4521 1.4512 1.4256 1.2691 1.3105 1.2464 1.2426 1.0616 1.0609 1.0587 1.0506 1.0504 1.0465 1.0518 1.0576 1.0875 1.0846 9.4909 9.7336 9.4893 9.0484 1.0819 1.0381 1.0377 1.0371 1.0369 1.0610 1.0605 1.0814 1.0997 1.0929 1.0887 1.0972 1.0973 1.0956 1.0947 1.1077 1.1021 1.1016 1.1010 1.1010</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0012 0.0012 0.0007 0.0010 0.0010 0.0013 0.0089 0.0088 0.0055 0.0064 0.0072 0.0132 0.0177 0.0167 0.0247 0.0077 0.0333 0.0644 0.0969 0.1785 0.1822 0.1272 0.2483 0.2538 0.2182 0.2711 0.2164 0.2719 0.3319 0.3639 0.3629 0.4826 0.6538 0.5674 0.6027 0.6047 0.6017 1.1268 0.9590 1.0075 1.1040 1.1037 1.7970 1.8909 1.5213 1.5982 1.6720 1.9744 1.7996 2.1673 2.1971 2.0561 2.1342 1.9961 1.4221 1.0882 1.1549 1.0852 1.5177 1.6882 1.5925 1.3454 1.0843 1.0771 1.4166 1.0832 2.2516 1.3280 1.0491 1.4179 2.5754 2.5942 2.8233 2.5743 1.4733 1.3009 1.1128 1.2768 1.2021 1.3974 1.4122 1.3227 1.5312 1.5825 1.5892 1.4278 1.4789 1.4091 1.4099 1.3176 1.3174 1.3173 1.3075 1.3074 1.3035 1.3124 1.3214 1.3682 1.3777 15.3040 15.7077 15.3841 14.6937 5.7514 5.5197 5.5290 5.5328 5.5324 5.6757 5.7690 5.9342 6.1390 6.1277 6.1285 6.1977 6.2018 6.1989 6.1953 6.3207 6.4100 6.4138 6.4178 6.4202</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.6929 0.2015 1.4080 2.0819 1.1981 2.6838 0.3562 0.8066 0.8510 1.4181 2.8332 1.6510 6.7293 2.6845 9.6365 0.3614 0.6933 1.3006 6.3751 1.6304 6.9834 4.7164 4.2628 8.9325 9.6654 11.6210 6.7100 6.5337 10.8490 14.5134 9.9798 8.6864 12.9998 2.3124 2.9165 2.8834 3.0657 3.7383 5.2617 4.2831 13.9829 18.1177 6.8763 8.6347 25.4809 20.2394 13.8847 14.8876 14.0025 14.9699 32.0892 75.7742 79.3677 78.0374 21.2520 83.8494 117.5685 32.3547 76.5281 54.7474 33.8629 9.7254 16.3666 15.3507 26.0426 16.6341 89.4208 30.4041 26.1975 40.0936 369.3826 324.0985 375.2262 149.6229 7.6021 73.4416 13.8136 2.3854 13.5833 3.8930 4.9045 2.8794 4.1869 2.5450 12.7600 49.8296 49.0847 86.5734 37.5852 27.4334 42.5771 4.2721 25.8666 19.3196 21.1141 23.6259 22.3799 18.5506 6.4343 285.5893 216.8867 66.9086 144.1850 21.9533 1.5473 1.6124 0.8208 1.2438 34.9830 4.3113 12.5018 6.1924 32.5646 1.8375 4.6034 5.6620 8.5695 5.4036 0.8989 9.8624 9.5255 9.5974 7.5634</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">8 8 8 8 8 8 8 8 8 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</array>
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                        z3="-0.581554"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.857374"
                        y3="-1.991943"
                        z3="-0.148925"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.058273"
                        y3="0.354968"
                        z3="0.474384"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.292141"
                        y3="0.279014"
                        z3="-0.4487"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.418652"
                        y3="0.78546"
                        z3="0.470595"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.286504"
                        y3="0.486685"
                        z3="-0.242764"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.727955"
                        y3="1.874236"
                        z3="1.314307"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.612318"
                        y3="-0.690479"
                        z3="-1.177654"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.250837"
                        y3="0.820521"
                        z3="-2.874537"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.027902"
                        y3="-0.309963"
                        z3="1.971492"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.508597"
                        y3="1.203163"
                        z3="0.50063"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.205559"
                        y3="1.987713"
                        z3="-3.830586"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.278921"
                        y3="-1.567893"
                        z3="2.768946"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.739009"
                        y3="-2.510759"
                        z3="0.054837"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.520525"
                        y3="1.040457"
                        z3="1.606279"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.461267"
                        y3="-3.771282"
                        z3="0.842568"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.05846"
                        y3="-0.550332"
                        z3="1.113278"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.478401"
                        y3="-0.721127"
                        z3="-0.871025"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.308086"
                        y3="1.148938"
                        z3="-0.067793"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.32779"
                        y3="1.428729"
                        z3="-0.818831"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.104116"
                        y3="1.895732"
                        z3="2.351058"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.862441"
                        y3="2.867818"
                        z3="0.848789"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.872815"
                        y3="-0.78839"
                        z3="-1.98805"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.62647"
                        y3="-0.566332"
                        z3="-1.593753"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.222649"
                        y3="1.620365"
                        z3="-4.866297"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.068232"
                        y3="2.654117"
                        z3="-3.657339"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.293305"
                        y3="2.584892"
                        z3="-3.658933"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.271586"
                        y3="-2.4483"
                        z3="2.103452"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.249796"
                        y3="-1.495091"
                        z3="3.279044"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.476178"
                        y3="-1.712542"
                        z3="3.51262"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.982216"
                        y3="0.040743"
                        z3="1.505082"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.302979"
                        y3="1.807966"
                        z3="1.515087"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.036122"
                        y3="1.094592"
                        z3="2.594079"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.73269"
                        y3="-4.407545"
                        z3="0.314625"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.399855"
                        y3="-4.319569"
                        z3="1.008111"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.023327"
                        y3="-3.503625"
                        z3="1.821248"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.1443999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20O9/c1-7(15)19-5-11(21-8(2)16)13-14(23-10(4)18)12(6-20-13)22-9(3)17/h11-14H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,22,20,19,15,14,21,18,17,16,13,12,10,11,9,8,7,6,5,1,4,3,2/CRV:7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:43OOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2s10;s3s11;s4s10;s1s12;s5s13;s2s6;s3s7;s4s8;s16;s17;s5s9;s18;s21;s10;s11;s12;s13;s14;s14;s15;s15;s19;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
