<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225000</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="P"
                        id="a1"
                        x3="-2.78467"
                        y3="-1.00018"
                        z3="0.39275"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.39967"
                        y3="-0.6023"
                        z3="1.28028"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.57323"
                        y3="-1.53392"
                        z3="1.54512"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.24684"
                        y3="-2.36156"
                        z3="-0.33743"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.68595"
                        y3="-1.60072"
                        z3="1.60282"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.28715"
                        y3="3.29089"
                        z3="-1.14339"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.36818"
                        y3="0.0714"
                        z3="-0.41283"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.36146"
                        y3="-1.48717"
                        z3="-0.36844"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.37487"
                        y3="2.52467"
                        z3="0.18894"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.82768"
                        y3="0.00351"
                        z3="1.5055"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.49544"
                        y3="0.3381"
                        z3="0.88294"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.56402"
                        y3="-1.06324"
                        z3="0.7463"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.76796"
                        y3="1.40604"
                        z3="0.11029"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.49565"
                        y3="-2.52437"
                        z3="0.98001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.23535"
                        y3="2.41179"
                        z3="-0.2285"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.55928"
                        y3="4.40191"
                        z3="-1.58258"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.4756"
                        y3="-1.83935"
                        z3="0.05315"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.57778"
                        y3="5.4829"
                        z3="-0.52227"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.52408"
                        y3="-2.14979"
                        z3="-1.57969"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.10158"
                        y3="-2.71672"
                        z3="2.33081"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.69419"
                        y3="-0.29919"
                        z3="2.57197"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.48172"
                        y3="0.92767"
                        z3="1.54895"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.77024"
                        y3="1.60252"
                        z3="-0.31493"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.90225"
                        y3="-3.30691"
                        z3="0.47534"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.96299"
                        y3="-2.91381"
                        z3="1.90335"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.03271"
                        y3="4.70427"
                        z3="-2.50655"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.56647"
                        y3="4.01039"
                        z3="-1.81039"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.97853"
                        y3="-1.47757"
                        z3="-0.85999"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.94172"
                        y3="-0.96663"
                        z3="0.53068"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.27896"
                        y3="-2.51816"
                        z3="-0.25679"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.43835"
                        y3="5.74726"
                        z3="-0.20079"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.12457"
                        y3="5.15048"
                        z3="0.37298"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.0626"
                        y3="6.3956"
                        z3="-0.88665"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.03376"
                        y3="-1.44027"
                        z3="-2.24333"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.48864"
                        y3="-1.84023"
                        z3="-1.35098"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.52074"
                        y3="-3.15332"
                        z3="-2.02876"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.9004"
                        y3="-3.56402"
                        z3="1.66151"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.20148"
                        y3="-2.39522"
                        z3="2.87019"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.90399"
                        y3="-2.97016"
                        z3="3.03984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C11H19O8P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.0866609999998</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/C11H19O8P/c1-5-17-10(12)7-9(8-11(13)18-6-2)19-20(14,15-3)16-4/h7H,5-6,8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,20,16,14,13,10,11,15,12,9,8,7,4,5,6,3,2,1/E:(3,4)(15,16)/CRV:7.3,9.3,10.3,11.3,12.1,13.1,14.1,20.4/rA:39P4OOOOOO1O1O1CC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;;;s2s10;s3s8s10;s11;s3;s6s9s13;s6;s14;s16;s4;s5;s10;s10;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-24917.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=000225000.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 opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000225000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">31 16 16 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">30.9737634 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 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="39">1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 3 3 4 5 6 6 8 9 10 10 10 10 11 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 4 5 7 11 12 14 19 20 15 16 12 15 11 12 21 22 13 15 23 17 24 25 18 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.6924 1.6358 1.6239 1.4621 1.3638 1.3705 1.4667 1.4527 1.455 1.3722 1.4641 1.2097 1.2188 1.5001 1.5022 1.1166 1.133 1.346 1.4605 1.1063 1.5128 1.1042 1.1057 1.5143 1.1056 1.1044 1.1008 1.0986 1.0965 1.0981 1.1004 1.0958 1.0971 1.1047 1.0994 1.0983 1.0975 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">2 2 2 4 4 5 1 12 1 1 15 11 11 11 12 12 21 2 2 10 3 3 8 11 11 15 3 3 3 17 17 24 6 6 9 6 6 6 18 18 26 14 14 14 28 28 29 16 16 16 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 2 3 4 5 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">4 5 7 5 7 7 11 14 19 20 16 12 21 22 21 22 22 10 13 13 8 10 10 15 23 23 17 24 25 24 25 25 9 13 13 18 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">99.2461 98.6474 116.311 101.9655 119.6852 117.3931 123.4988 118.0653 115.0852 115.6945 117.7758 112.3963 110.5728 110.0684 110.4143 108.4002 104.685 108.0652 125.4585 126.4262 122.6887 108.0758 129.2353 122.715 123.0215 114.2614 109.7341 108.4642 100.4814 112.8927 113.41 111.0513 121.6706 109.5285 128.8008 109.7985 100.5368 108.6695 113.3125 112.7287 111.0335 111.3789 111.6068 111.5586 106.9223 107.4472 107.6864 111.4411 111.1038 111.5389 107.1191 107.8331 107.595 112.3596 109.2779 102.5758 112.3011 110.1599 109.7247 111.1241 110.5255 101.8986 112.0397 110.3978 110.4172</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">4 5 7 2 5 7 2 4 7 1 1 14 14 12 12 12 1 1 1 1 1 1 16 16 15 15 15 12 12 21 21 22 22 11 11 21 21 22 22 2 2 10 10 11 11 23 23 3 3 3 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">2 2 2 4 4 4 5 5 5 11 11 12 12 14 14 14 19 19 19 20 20 20 15 15 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">11 11 11 19 19 19 20 20 20 10 13 8 10 17 24 25 34 35 36 37 38 39 9 13 18 26 27 2 13 2 13 2 13 3 8 3 8 3 8 15 23 15 23 6 9 6 9 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">99.5924 -156.6848 -30.2171 -86.0809 172.9536 41.4881 -57.7071 43.7342 176.5768 -154.5552 27.8845 4.383 -175.7731 76.459 -47.2852 -163.83 -45.9608 79.3893 -164.2281 -59.4941 65.5493 -177.0915 -1.6177 178.3237 -78.0756 162.2691 45.6411 81.1274 -101.3424 -42.7649 134.7653 -157.9406 19.5896 -165.2152 14.6152 -41.2348 138.5957 72.8995 -107.2701 177.0572 -2.3992 -0.0598 -179.5162 173.2507 -6.8132 -7.2492 172.6868 -69.3296 50.0935 170.613 51.7828 171.2059 -68.2746 179.2068 -61.3701 59.1494 -49.9156 69.4611 -170.4943 61.6006 -179.0227 -58.9781 -171.2253 -51.8486 68.1961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 66179 LenC2= 11345 LenP2D= 34687.</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= 246 RedAO= T EigKep= 1.67D-03 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 21 out of a maximum of 178</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="111">0.00121 0.00169 0.00387 0.00449 0.00586 0.00721 0.00844 0.00950 0.01000 0.01253 0.01334 0.02048 0.02083 0.02127 0.02666 0.02874 0.03065 0.04378 0.04787 0.05115 0.05127 0.05268 0.05578 0.05614 0.05656 0.05686 0.05808 0.05851 0.06585 0.06732 0.09971 0.10123 0.10175 0.10759 0.10950 0.11589 0.11832 0.12823 0.13403 0.13688 0.13757 0.13769 0.15717 0.15759 0.15904 0.15989 0.15997 0.16000 0.16003 0.16004 0.16013 0.16047 0.16096 0.16178 0.16410 0.17120 0.19954 0.20594 0.21865 0.22290 0.22347 0.23254 0.24206 0.24822 0.24866 0.24921 0.25011 0.25110 0.25342 0.25913 0.29860 0.30899 0.30952 0.31156 0.31743 0.32151 0.32840 0.33049 0.33069 0.33163 0.33218 0.33230 0.33470 0.33547 0.33625 0.33646 0.33766 0.33836 0.33866 0.33931 0.33974 0.33997 0.34092 0.34135 0.34246 0.35940 0.36366 0.37713 0.38296 0.38810 0.42201 0.42953 0.45773 0.46640 0.50605 0.50804 0.58436 0.63626 0.76653 0.94858 1.00416</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.86630024D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00134793 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000036 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="168">3.35637 3.24083 3.20521 2.98608 2.65731 2.62851 2.83273 2.82362 2.81178 2.64639 2.82272 2.36813 2.39010 2.84847 2.87957 2.08715 2.09261 2.58522 2.78376 2.06794 2.89249 2.08649 2.08148 2.89457 2.08197 2.08656 2.08409 2.08512 2.08975 2.08547 2.08406 2.08998 2.08660 2.08490 2.07785 2.08302 2.08458 2.07767 1.77340 1.75345 2.03453 1.76576 2.07382 2.01335 2.23102 2.03843 2.07331 2.10734 2.03199 1.96426 1.92777 1.89422 1.89606 1.89554 1.88413 1.90606 2.16059 2.21639 2.15889 1.91342 2.21066 2.15485 2.10509 2.02324 1.92933 1.89361 1.80465 1.94687 1.95806 1.92541 2.13529 1.90379 2.24411 1.93185 1.80619 1.89683 1.95534 1.94247 1.92595 1.93546 1.93544 1.91395 1.90067 1.88796 1.88913 1.93443 1.93354 1.91484 1.90185 1.88957 1.88847 1.92251 1.91877 1.81646 1.94627 1.92247 1.93325 1.92471 1.92174 1.81404 1.93285 1.93554 1.93179 1.90611 -2.56487 -0.37622 -1.26482 -3.06727 0.99297 -0.98756 0.83082 3.09268 -2.86028 0.29905 0.05942 -3.06118 1.49246 -0.64750 -2.69188 -0.95641 1.19513 -3.01683 -1.00546 1.13266 -3.08090 -0.02636 3.11633 -1.49898 2.68643 0.63925 1.14189 -2.01816 -0.98054 2.14259 -3.04286 0.08028 -2.84364 0.31972 -0.70328 2.46009 1.34187 -1.77795 3.13241 -0.00341 0.01179 -3.12403 3.10854 -0.03186 -0.03858 3.10420 -1.13941 0.97455 3.05988 0.96914 3.08310 -1.11476 3.13944 -1.02980 1.05554 -0.96685 1.14661 -3.05267 1.03932 -3.13040 -1.04650 -3.07824 -0.96478 1.11913</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">-0.00003 -0.00001 -0.00005 0.00009 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="168">-0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00000 0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00005 0.00000 -0.00006 0.00005 -0.00006 0.00006 0.00005 -0.00004 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00011 -0.00002 -0.00006 0.00000 -0.00004 0.00000 -0.00004 0.00003 0.00001 0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00002 -0.00005 0.00003 0.00004 -0.00005 -0.00002 0.00003 -0.00003 0.00002 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00041 0.00038 0.00044 -0.00055 -0.00052 -0.00059 -0.00019 -0.00028 -0.00023 0.00003 0.00014 0.00019 0.00023 -0.00041 -0.00047 -0.00043 -0.00007 -0.00007 -0.00010 -0.00009 -0.00008 -0.00009 -0.00004 -0.00005 0.00024 0.00026 0.00028 -0.00031 -0.00041 -0.00037 -0.00048 -0.00032 -0.00042 0.00078 0.00083 0.00084 0.00089 0.00085 0.00090 -0.00004 -0.00013 0.00008 -0.00001 -0.00016 -0.00017 -0.00007 -0.00009 -0.00025 -0.00019 -0.00030 -0.00020 -0.00014 -0.00024 -0.00022 -0.00016 -0.00027 0.00021 0.00024 0.00028 0.00018 0.00021 0.00025 0.00019 0.00022 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">-0.00005 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00008 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00008 0.00001 0.00005 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00082 0.00081 0.00087 -0.00039 -0.00044 -0.00045 -0.00014 -0.00023 -0.00021 0.00008 0.00000 -0.00022 -0.00015 -0.00012 -0.00006 -0.00010 -0.00008 -0.00006 -0.00009 0.00005 0.00005 0.00005 0.00002 0.00006 0.00006 0.00007 0.00005 -0.00022 -0.00014 -0.00023 -0.00014 -0.00027 -0.00018 0.00002 0.00009 0.00003 0.00011 0.00006 0.00013 -0.00004 -0.00004 -0.00014 -0.00013 0.00016 0.00020 0.00016 0.00020 -0.00001 -0.00002 -0.00001 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">-0.00007 -0.00002 -0.00001 0.00007 -0.00004 0.00002 -0.00002 -0.00009 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00009 0.00003 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00003 0.00001 -0.00009 0.00007 -0.00007 0.00007 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00005 0.00002 0.00004 -0.00005 -0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00004 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00007 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00122 0.00119 0.00131 -0.00093 -0.00097 -0.00104 -0.00033 -0.00052 -0.00044 0.00012 0.00014 -0.00003 0.00009 -0.00052 -0.00053 -0.00054 -0.00016 -0.00013 -0.00019 -0.00004 -0.00003 -0.00004 -0.00002 0.00001 0.00030 0.00033 0.00033 -0.00053 -0.00055 -0.00060 -0.00062 -0.00059 -0.00061 0.00079 0.00092 0.00087 0.00099 0.00091 0.00104 -0.00008 -0.00017 -0.00006 -0.00014 0.00001 0.00004 0.00009 0.00012 -0.00026 -0.00022 -0.00031 -0.00026 -0.00021 -0.00031 -0.00027 -0.00022 -0.00031 0.00023 0.00026 0.00031 0.00020 0.00023 0.00028 0.00021 0.00024 0.00029</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">3.35630 3.24080 3.20521 2.98615 2.65727 2.62853 2.83271 2.82353 2.81176 2.64639 2.82271 2.36812 2.39011 2.84851 2.87955 2.08714 2.09264 2.58521 2.78372 2.06794 2.89249 2.08649 2.08149 2.89457 2.08197 2.08656 2.08407 2.08513 2.08975 2.08548 2.08404 2.08998 2.08660 2.08491 2.07785 2.08302 2.08458 2.07768 1.77320 1.75354 2.03456 1.76576 2.07386 2.01338 2.23102 2.03843 2.07327 2.10731 2.03200 1.96416 1.92783 1.89415 1.89612 1.89557 1.88412 1.90604 2.16062 2.21637 2.15889 1.91345 2.21062 2.15483 2.10509 2.02325 1.92936 1.89360 1.80464 1.94686 1.95804 1.92543 2.13527 1.90381 2.24410 1.93190 1.80615 1.89682 1.95532 1.94248 1.92596 1.93550 1.93544 1.91390 1.90069 1.88800 1.88908 1.93441 1.93357 1.91482 1.90187 1.88953 1.88851 1.92255 1.91879 1.81647 1.94626 1.92247 1.93318 1.92473 1.92177 1.81405 1.93283 1.93553 1.93177 1.90733 -2.56368 -0.37490 -1.26575 -3.06824 0.99193 -0.98788 0.83030 3.09223 -2.86017 0.29919 0.05938 -3.06110 1.49194 -0.64803 -2.69241 -0.95656 1.19501 -3.01702 -1.00549 1.13263 -3.08094 -0.02638 3.11634 -1.49867 2.68676 0.63958 1.14137 -2.01870 -0.98114 2.14198 -3.04344 0.07967 -2.84285 0.32064 -0.70241 2.46108 1.34278 -1.77691 3.13232 -0.00358 0.01173 -3.12417 3.10855 -0.03183 -0.03849 3.10432 -1.13967 0.97433 3.05957 0.96888 3.08288 -1.11506 3.13917 -1.03001 1.05523 -0.96662 1.14687 -3.05236 1.03952 -3.13017 -1.04622 -3.07803 -0.96454 1.11942</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">0.000088 0.000011 0.006348 0.001348</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">-3.240521e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 3 3 4 5 6 6 8 9 10 10 10 10 11 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 4 5 7 11 12 14 19 20 15 16 12 15 11 12 21 22 13 15 23 17 24 25 18 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7761 1.715 1.6961 1.5802 1.4062 1.3909 1.499 1.4942 1.4879 1.4004 1.4937 1.2532 1.2648 1.5073 1.5238 1.1045 1.1074 1.368 1.4731 1.0943 1.5306 1.1041 1.1015 1.5317 1.1017 1.1042 1.1029 1.1034 1.1058 1.1036 1.1028 1.106 1.1042 1.1033 1.0995 1.1023 1.1031 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">2 2 2 4 4 5 1 12 1 1 15 11 11 11 12 12 21 2 2 10 3 3 8 11 11 15 3 3 3 17 17 24 6 6 9 6 6 6 18 18 26 14 14 14 28 28 29 16 16 16 31 31 32 4 4 4 34 34 35 5 5 5 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 2 3 4 5 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">4 5 7 5 7 7 11 14 19 20 16 12 21 22 21 22 22 10 13 13 8 10 10 15 23 23 17 24 25 24 25 25 9 13 13 18 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">101.6085 100.4655 116.5697 101.1708 118.8212 115.3564 127.8278 116.7932 118.7917 120.7415 116.4245 112.5435 110.4528 108.5308 108.636 108.6065 107.9526 109.2089 123.7926 126.9896 123.6951 109.6308 126.6617 123.4638 120.6126 115.9228 110.5426 108.4961 103.3988 111.5475 112.1884 110.3181 122.3429 109.0793 128.5778 110.687 103.4869 108.6803 112.0327 111.2954 110.3489 110.8935 110.8928 109.6613 108.9006 108.1722 108.2389 110.8345 110.7834 109.7125 108.968 108.2644 108.2016 110.152 109.9375 104.0755 111.513 110.1492 110.767 110.2779 110.1079 103.937 110.7442 110.8982 110.6836</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">4 5 7 2 5 7 2 4 7 1 1 14 14 12 12 12 1 1 1 1 1 1 16 16 15 15 15 12 12 21 21 22 22 11 11 21 21 22 22 2 2 10 10 11 11 23 23 3 3 3 24 24 24 25 25 25 6 6 6 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">2 2 2 4 4 4 5 5 5 11 11 12 12 14 14 14 19 19 19 20 20 20 15 15 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">11 11 11 19 19 19 20 20 20 10 13 8 10 17 24 25 34 35 36 37 38 39 9 13 18 26 27 2 13 2 13 2 13 3 8 3 8 3 8 15 23 15 23 6 9 6 9 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">109.212 -146.9563 -21.5556 -72.469 -175.7415 56.8932 -56.583 47.6022 177.1974 -163.8821 17.1344 3.4044 -175.3928 85.5119 -37.0989 -154.2331 -54.798 68.4762 -172.8516 -57.6085 64.8965 -176.5228 -1.5104 178.5526 -85.8851 153.9211 36.6261 65.4257 -115.6319 -56.1808 122.7616 -174.3429 4.5996 -162.9288 18.3188 -40.2949 140.9527 76.8834 -101.869 179.4737 -0.1954 0.6754 -178.9937 178.1062 -1.8257 -2.2104 177.8577 -65.2833 55.8374 175.3182 55.5277 176.6484 -63.8708 179.8764 -59.0029 60.4779 -55.3966 65.6958 -174.9053 59.5487 -179.3589 -59.96 -176.37 -55.2776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="P"
                                 id="a1"
                                 x3="-2.784672"
                                 y3="-1.000175"
                                 z3="0.39275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.399672"
                                 y3="-0.602304"
                                 z3="1.280284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.573234"
                                 y3="-1.533919"
                                 z3="1.545115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.246838"
                                 y3="-2.361558"
                                 z3="-0.337432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.685949"
                                 y3="-1.600716"
                                 z3="1.602817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.287153"
                                 y3="3.290891"
                                 z3="-1.143391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.368176"
                                 y3="0.071399"
                                 z3="-0.412826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.36146"
                                 y3="-1.487172"
                                 z3="-0.368443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.37487"
                                 y3="2.524671"
                                 z3="0.188935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.827684"
                                 y3="0.003506"
                                 z3="1.505499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.495444"
                                 y3="0.338103"
                                 z3="0.882943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.564024"
                                 y3="-1.063237"
                                 z3="0.746297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.767957"
                                 y3="1.406035"
                                 z3="0.110289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.495647"
                                 y3="-2.524373"
                                 z3="0.980009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.235349"
                                 y3="2.41179"
                                 z3="-0.228504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.55928"
                                 y3="4.401907"
                                 z3="-1.582579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.475602"
                                 y3="-1.839346"
                                 z3="0.053151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.577779"
                                 y3="5.482902"
                                 z3="-0.522266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.524083"
                                 y3="-2.149785"
                                 z3="-1.579688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.101576"
                                 y3="-2.716715"
                                 z3="2.330806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.694186"
                                 y3="-0.299194"
                                 z3="2.571971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.481723"
                                 y3="0.927669"
                                 z3="1.548949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.770244"
                                 y3="1.602523"
                                 z3="-0.314927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.902251"
                                 y3="-3.30691"
                                 z3="0.475335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.962991"
                                 y3="-2.913814"
                                 z3="1.903347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.032713"
                                 y3="4.704271"
                                 z3="-2.506552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.566467"
                                 y3="4.010395"
                                 z3="-1.81039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.978528"
                                 y3="-1.477566"
                                 z3="-0.859993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.941718"
                                 y3="-0.966627"
                                 z3="0.53068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.278961"
                                 y3="-2.518163"
                                 z3="-0.256787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.438351"
                                 y3="5.747257"
                                 z3="-0.200789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.124567"
                                 y3="5.150475"
                                 z3="0.372977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.062599"
                                 y3="6.395603"
                                 z3="-0.886649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.03376"
                                 y3="-1.44027"
                                 z3="-2.243333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.488642"
                                 y3="-1.840232"
                                 z3="-1.350982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.520743"
                                 y3="-3.153322"
                                 z3="-2.028762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.900395"
                                 y3="-3.564019"
                                 z3="1.661513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.201484"
                                 y3="-2.395224"
                                 z3="2.870191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.903993"
                                 y3="-2.970158"
                                 z3="3.039835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C11H19O8P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0866609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19O8P/c1-5-17-10(12)7-9(8-11(13)18-6-2)19-20(14,15-3)16-4/h7H,5-6,8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,20,16,14,13,10,11,15,12,9,8,7,4,5,6,3,2,1/E:(3,4)(15,16)/CRV:7.3,9.3,10.3,11.3,12.1,13.1,14.1,20.4/rA:39P4OOOOOO1O1O1CC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;;;s2s10;s3s8s10;s11;s3;s6s9s13;s6;s14;s16;s4;s5;s10;s10;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.692407 0.000000 5.506359 4.089257 0.000000 1.635786 2.535679 5.240426 0.000000 1.623949 2.515535 6.259805 2.532684 0.000000 5.197170 4.718990 6.220022 6.036565 6.559062 0.000000 1.462088 2.682444 6.458400 2.679993 2.638137 4.515701 0.000000 4.243465 3.335437 2.265455 3.712860 5.419880 5.113546 4.980017 0.000000 5.455994 4.320544 4.443811 6.104839 6.680552 2.263737 5.373746 4.050399 0.000000 3.910844 2.319233 2.326411 4.294486 4.791230 4.366507 4.614089 2.453303 2.896382 0.000000 2.696635 1.363772 3.655095 3.441637 3.802178 3.587251 3.162710 2.888890 2.959865 1.500066 0.000000 4.363500 3.046489 1.370459 4.169266 5.346469 5.094724 5.192067 1.209710 3.635865 1.502173 2.494761 0.000000 3.152264 2.408605 4.676068 4.072137 4.447794 2.314210 2.969182 3.624120 2.418520 2.541608 1.346008 3.455423 0.000000 6.489257 5.267700 1.466693 5.893920 7.267486 7.255046 7.469276 2.729260 5.533203 3.712727 4.912433 2.433250 5.863688 0.000000 4.598694 3.746264 4.917321 5.381261 5.901739 1.372168 4.300790 4.060741 1.218813 3.026129 2.463646 3.845962 1.460461 6.037860 0.000000 6.653302 6.088974 7.005177 7.427594 8.012503 1.464135 5.962091 6.066207 2.706929 5.380910 4.868855 6.025029 3.688172 7.947482 2.428789 0.000000 7.316496 6.128211 2.436852 6.753996 8.310796 7.101752 8.086590 3.162222 5.355149 4.337364 5.490094 3.091938 6.166901 1.512825 6.010926 7.547611 0.000000 7.360273 6.647498 7.582327 8.339555 8.536568 2.436969 6.698276 7.015679 3.145201 5.847911 5.440163 6.740465 4.339582 8.653741 3.104075 1.514317 8.315013 0.000000 2.607911 3.254169 5.189575 1.452729 3.886320 5.596544 3.113825 3.198832 5.777759 4.436874 3.648594 4.015868 4.008941 5.647128 5.072402 6.874960 6.225653 7.987107 0.000000 2.608256 2.910465 5.849768 2.824218 1.454962 7.488815 3.920736 5.358770 7.217916 4.849724 4.268506 5.197353 5.231973 6.736839 6.632247 8.910176 7.960598 9.429284 4.254628 0.000000 4.164473 2.478825 2.471801 4.622509 4.671060 5.258864 5.054615 3.240769 3.757180 1.116607 2.161986 2.161820 3.332499 3.915859 3.924618 6.275256 4.797461 6.559000 5.057833 4.506704 0.000000 4.822396 3.273444 2.692736 5.317858 5.753300 3.995302 5.301253 3.085824 2.100350 1.133019 2.168027 2.148192 2.712865 4.036852 2.629715 4.767358 4.342476 5.084997 5.319207 5.907577 1.781006 0.000000 2.881650 2.746504 5.671228 3.992692 4.196237 2.395099 2.215245 4.399619 3.316018 3.552469 2.158417 4.398843 1.106343 6.814524 2.164436 3.856187 7.140906 4.540214 3.967371 5.237191 4.245483 3.808510 0.000000 6.137503 5.144840 2.096707 5.297867 6.898311 7.504902 7.177747 2.529317 6.035085 4.040287 4.999660 2.626469 5.984608 1.104164 6.349117 8.315671 2.192582 9.146539 5.015425 6.311659 4.279929 4.593714 6.823434 0.000000 7.174599 5.872771 1.990946 6.624806 7.766648 8.114475 8.247555 3.736884 6.262164 4.301068 5.611936 3.243215 6.652670 1.105725 6.841211 8.789579 2.200108 9.372732 6.543948 7.080231 4.238913 4.586860 7.628107 1.821788 0.000000 6.991732 6.674698 7.860360 7.734816 8.394535 1.989514 6.116636 6.683640 3.717216 6.231029 5.552571 6.796329 4.285708 8.740784 3.238215 1.105632 8.313258 2.200171 7.089483 9.396533 7.159861 5.727953 4.204131 9.016924 9.639996 0.000000 6.992285 6.295017 6.558385 7.570514 8.409662 2.097256 6.466806 5.687221 2.498277 5.253197 4.999125 5.681408 3.990142 7.362829 2.613384 1.104357 6.793771 2.192041 6.895835 9.175736 6.207940 4.560213 4.378116 7.781504 8.214611 1.821677 0.000000 6.894791 5.854221 2.786139 6.309492 8.051385 6.404259 7.521523 2.662848 4.888475 4.209150 5.133313 2.929448 5.637883 2.171310 5.434819 6.839707 1.100818 7.754177 5.590042 7.864131 4.894266 4.221634 6.544649 2.507583 3.114337 7.516364 6.069515 0.000000 7.727694 6.395926 2.638298 7.373926 8.717120 6.947666 8.427457 3.727953 5.002835 4.337823 5.602601 3.385948 6.197309 2.172462 5.842942 7.245190 1.098607 7.858058 6.903629 8.426022 4.759608 4.073916 7.236437 3.104740 2.575589 8.092107 6.453191 1.767135 0.000000 8.230939 7.115985 3.396549 7.527860 9.201600 8.093998 9.027910 4.052434 6.393025 5.410946 6.542247 4.113848 7.217984 2.170233 7.052890 8.480594 1.096467 9.283783 6.940258 8.773167 5.826307 5.436309 8.165459 2.608999 2.560175 9.205874 7.669313 1.771391 1.772315 0.000000 7.168358 6.590496 8.070523 8.309162 8.233626 2.635354 6.390947 7.456835 3.718160 6.124128 5.516945 7.161655 4.364816 9.235285 3.402937 2.171308 9.042564 1.098067 8.089713 9.227164 6.747622 5.475098 4.354973 9.674436 9.940490 2.574153 3.102709 8.493612 8.634606 10.050272 0.000000 7.287869 6.347397 6.939284 8.264484 8.380462 2.783950 6.826364 6.683126 2.644120 5.278450 5.103276 6.240409 4.203746 8.055669 2.941578 2.168894 7.758178 1.100429 8.007624 9.142541 5.892342 4.398018 4.630454 8.642800 8.685128 3.111741 2.502429 7.320945 7.212104 8.744347 1.768635 0.000000 8.434209 7.728459 8.430469 9.377733 9.627423 3.395141 7.736397 7.905441 4.029703 6.829089 6.500174 7.651943 5.407459 9.432397 4.121682 2.170823 8.963604 1.095832 8.955160 10.522676 7.544408 6.000509 5.596917 9.968855 10.142071 2.558389 2.606990 8.395841 8.441494 9.880772 1.773022 1.772242 0.000000 2.776056 3.676973 5.965359 2.127588 4.189074 5.161821 2.723337 3.878780 5.766753 4.932149 3.911857 4.692983 3.904260 6.491499 4.903749 6.425845 6.914108 7.596876 1.097090 4.867473 5.650743 5.687456 3.612033 5.936304 7.438233 6.488064 6.546665 6.169492 7.521754 7.654026 7.640541 7.762604 8.533987 0.000000 3.003007 3.047294 4.225670 2.095308 4.359480 5.139272 3.581366 2.124361 4.989629 3.645760 3.120194 3.035743 3.570935 4.666490 4.456884 6.333725 5.159003 7.446631 1.104657 4.599044 4.377607 4.466902 3.816867 4.121254 5.617853 6.666159 6.218068 4.508681 5.813144 5.909492 7.674338 7.378649 8.393505 1.828565 0.000000 3.478114 4.179968 5.670601 2.003672 4.504117 6.620688 4.052540 3.720189 6.748508 5.288825 4.660398 4.645987 5.092147 5.883235 6.106984 7.849017 6.482056 9.014305 1.099439 4.657842 5.849675 6.202363 5.061378 5.084975 6.752050 8.023919 7.803678 5.866529 7.286685 7.055444 9.150594 9.039860 9.957914 1.801048 1.802449 0.000000 2.862944 3.342044 5.839133 2.422567 2.115443 7.854063 4.211646 5.157269 7.584097 5.162378 4.649357 5.198324 5.626280 6.515724 7.008234 9.270893 7.743814 9.935460 3.794691 1.098340 4.940549 6.276216 5.645947 5.928223 6.898356 9.712904 9.454032 7.617799 8.338103 8.466142 9.809673 9.685197 11.017827 4.528707 4.226478 3.961091 0.000000 2.902410 2.526909 5.029474 3.208120 2.107396 7.218408 4.268911 4.899784 6.647165 4.097822 3.785605 4.523734 4.911377 6.003896 6.216707 8.581956 7.268301 9.016537 4.507830 1.097478 3.587085 5.133548 5.129613 5.710921 6.261348 9.181712 8.782781 7.276601 7.651113 8.108647 8.879164 8.616047 10.101818 5.204632 4.589133 5.003785 1.820841 0.000000 3.484361 3.869674 6.800841 3.810838 1.996982 8.353541 4.632390 6.445200 8.135550 5.795311 5.216798 6.228633 6.129276 7.693912 7.535354 9.779308 8.967532 10.209264 5.260891 1.100377 5.338183 6.813350 6.059433 7.281141 7.948850 10.254605 10.108350 8.920237 9.410452 9.767224 9.925001 9.916815 11.304945 5.809492 5.676322 5.603937 1.805450 1.804956 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2899678 0.2315701 0.1485788</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.0862 13.1090 0.9771 0.5133 -3.1073 -7.4821</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">199.4311 37.8496 -97.5054 37.5499 -47.8717 -23.4537 16.5465 -10.8114 -41.6016 -3.1281</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4277.8041 -3992.3915 -1030.9657 -327.3483 80.3589 -180.4146 289.3561 55.1345 413.9581 -1330.7333 -852.3254 -821.4160 95.4403 -28.1143 -4.1962</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="P"
                                 id="a1"
                                 x3="-2.790924"
                                 y3="-0.993098"
                                 z3="0.341589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.221779"
                                 y3="-0.625649"
                                 z3="1.088145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.692443"
                                 y3="-1.569216"
                                 z3="1.587033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.440819"
                                 y3="-2.445548"
                                 z3="-0.500397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.639226"
                                 y3="-1.588043"
                                 z3="1.684448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.401053"
                                 y3="3.538331"
                                 z3="-1.112094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.497166"
                                 y3="0.187112"
                                 z3="-0.436393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.367168"
                                 y3="-1.677692"
                                 z3="-0.328967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.470328"
                                 y3="2.720689"
                                 z3="0.021652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.019981"
                                 y3="0.11336"
                                 z3="1.357556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.329964"
                                 y3="0.409548"
                                 z3="0.755888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.668072"
                                 y3="-1.127691"
                                 z3="0.7561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.679567"
                                 y3="1.507717"
                                 z3="0.018777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.511801"
                                 y3="-2.723831"
                                 z3="1.094527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.257998"
                                 y3="2.5936"
                                 z3="-0.315673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.394828"
                                 y3="4.734532"
                                 z3="-1.520593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.647329"
                                 y3="-2.231246"
                                 z3="0.194086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.331973"
                                 y3="5.820361"
                                 z3="-0.442051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.597295"
                                 y3="-2.37805"
                                 z3="-1.731872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.114094"
                                 y3="-2.73975"
                                 z3="2.466592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.933261"
                                 y3="-0.027786"
                                 z3="2.449532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.683739"
                                 y3="0.981202"
                                 z3="1.177215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.700957"
                                 y3="1.625185"
                                 z3="-0.356014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.845384"
                                 y3="-3.423735"
                                 z3="0.560566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.886558"
                                 y3="-3.184888"
                                 z3="2.022013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.086252"
                                 y3="5.055203"
                                 z3="-2.458431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.435476"
                                 y3="4.418599"
                                 z3="-1.711383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.248833"
                                 y3="-1.776118"
                                 z3="-0.728055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.271337"
                                 y3="-1.48778"
                                 z3="0.718831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.291387"
                                 y3="-3.083339"
                                 z3="-0.092322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.714449"
                                 y3="6.084277"
                                 z3="-0.211289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.828765"
                                 y3="5.482524"
                                 z3="0.482781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.848486"
                                 y3="6.730902"
                                 z3="-0.798846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.032418"
                                 y3="-1.663297"
                                 z3="-2.4523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.562616"
                                 y3="-2.103782"
                                 z3="-1.464588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.637207"
                                 y3="-3.398429"
                                 z3="-2.139597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.975902"
                                 y3="-3.615291"
                                 z3="1.811331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.164684"
                                 y3="-2.46436"
                                 z3="2.95612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.896273"
                                 y3="-2.929925"
                                 z3="3.215482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C11H19O8P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0866609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19O8P/c1-5-17-10(12)7-9(8-11(13)18-6-2)19-20(14,15-3)16-4/h7H,5-6,8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,20,16,14,13,10,11,15,12,9,8,7,4,5,6,3,2,1/E:(3,4)(15,16)/CRV:7.3,9.3,10.3,11.3,12.1,13.1,14.1,20.4/rA:39P4OOOOOO1O1O1CC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;;;s2s10;s3s8s10;s11;s3;s6s9s13;s6;s14;s16;s4;s5;s10;s10;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.776114 0.000000 5.652465 4.057134 0.000000 1.714972 2.705838 5.610321 0.000000 1.696127 2.669425 6.332446 2.635345 0.000000 5.325272 4.780520 6.553018 6.351506 6.677284 0.000000 1.580168 2.856953 6.744642 2.837405 2.769354 4.612283 0.000000 4.267089 3.133312 2.332204 3.888413 5.396838 5.562984 5.210641 0.000000 5.661523 4.425248 4.727289 6.500739 6.887496 2.335806 5.595070 4.413539 0.000000 4.096271 2.375753 2.383453 4.687978 4.970899 4.455215 4.860896 2.484505 2.964054 0.000000 2.862758 1.406186 3.706920 3.766369 3.975400 3.644680 3.391486 2.900645 3.020187 1.507343 0.000000 4.480243 2.951870 1.390946 4.494276 5.407510 5.435364 5.461724 1.253162 3.922823 1.523804 2.520962 0.000000 3.288785 2.447200 4.826737 4.358882 4.595407 2.340905 3.144843 3.802220 2.468473 2.573912 1.368039 3.605610 0.000000 6.579263 5.177759 1.499015 6.168866 7.264655 7.706769 7.742281 2.778524 5.912822 3.785235 4.969095 2.462018 6.052339 0.000000 4.753138 3.811038 5.184193 5.719331 6.055987 1.400411 4.461728 4.412978 1.264787 3.087379 2.502804 4.121288 1.473102 6.391477 0.000000 6.813405 6.176607 7.394161 7.786864 8.156031 1.493719 6.082938 6.594091 2.755138 5.479945 4.940970 6.416396 3.733139 8.495973 2.460517 0.000000 7.542041 6.150098 2.490013 7.125312 8.444044 7.776907 8.519317 3.367412 5.885977 4.473086 5.662408 3.226402 6.510484 1.530640 6.542570 8.339422 0.000000 7.535901 6.804902 8.018407 8.718775 8.670460 2.488764 6.811448 7.570021 3.334493 6.023438 5.581229 7.176082 4.453591 9.245302 3.230082 1.531740 9.157256 0.000000 2.764432 3.341320 5.483721 1.494195 4.057688 6.067840 3.444972 3.353608 6.203410 4.754138 3.945349 4.291390 4.359608 5.849014 5.492271 7.389318 6.536528 8.520543 0.000000 2.769633 3.154425 5.988292 3.056613 1.487932 7.718930 4.140119 5.387470 7.537310 5.144003 4.538277 5.328567 5.473544 6.766483 6.896131 9.169246 8.103243 9.675282 4.478684 0.000000 4.386890 2.618208 2.492916 5.092355 4.891564 5.213709 5.291827 3.260448 3.706367 1.104470 2.157644 2.148825 3.296597 3.969076 3.869626 6.223462 4.872020 6.551612 5.423246 4.871973 0.000000 4.961728 3.321437 2.773097 5.618628 5.932307 4.015744 5.484167 3.072217 2.099210 1.107361 2.135254 2.150584 2.684104 4.132302 2.619405 4.798640 4.479870 5.278897 5.523817 6.207027 1.788873 0.000000 2.920631 2.716885 5.769021 4.139941 4.271441 2.433420 2.302364 4.508117 3.376361 3.553230 2.143297 4.490599 1.094306 6.941964 2.185626 3.926398 7.448182 4.662586 4.234338 5.386717 4.188378 3.771164 0.000000 6.141979 4.964820 2.125151 5.479637 6.832499 7.861775 7.366144 2.454599 6.319426 4.059351 4.981470 2.587685 6.085888 1.104125 6.608380 8.768909 2.191653 9.632019 5.107458 6.294136 4.330921 4.597080 6.855722 0.000000 7.226101 5.789379 2.055605 6.851632 7.700733 8.567841 8.481363 3.761126 6.686960 4.420091 5.683493 3.279676 6.847115 1.101474 7.212638 9.351976 2.197617 9.990055 6.694422 7.028863 4.344195 4.787734 7.746750 1.810226 0.000000 7.192865 6.792621 8.244382 8.101799 8.597662 2.052467 6.278637 7.209640 3.744824 6.340924 5.654498 7.186030 4.367292 9.278085 3.281677 1.101729 9.084876 2.196853 7.619999 9.704894 7.138927 5.740058 4.335026 9.465791 10.186102 0.000000 7.166842 6.351599 6.950788 7.975505 8.565280 2.122937 6.622843 6.251440 2.426423 5.303406 5.027594 6.074859 3.992506 7.949753 2.581682 1.104158 7.626746 2.189488 7.442618 9.454947 6.110301 4.496814 4.413321 8.285638 8.818110 1.810801 0.000000 7.163480 5.877904 2.797283 6.726916 8.250880 7.071938 7.996239 2.910833 5.338860 4.283152 5.286266 3.046884 5.969126 2.182472 5.932223 7.607236 1.102852 8.551613 5.962146 8.083752 4.913934 4.220495 6.863475 2.518899 3.111068 8.273700 6.874332 0.000000 8.086227 6.560504 2.722334 7.866459 8.963292 7.796800 9.001469 4.046786 5.713575 4.587554 5.914034 3.621405 6.698980 2.182874 6.546865 8.216601 1.103397 8.896847 7.346879 8.656648 4.893446 4.379138 7.710949 3.107767 2.548739 9.033791 7.450174 1.795030 0.000000 8.359494 7.060813 3.444896 7.769190 9.227604 8.791492 9.383651 4.175086 6.949836 5.528647 6.672279 4.203902 7.532757 2.169051 7.590292 9.334633 1.105849 10.197744 7.116144 8.793077 5.898363 5.580980 8.434016 2.554421 2.540525 10.037596 8.588858 1.788827 1.790022 0.000000 7.396395 6.853395 8.568362 8.707575 8.426900 2.718733 6.524626 8.037110 4.017616 6.412595 5.769386 7.656678 4.582472 9.856425 3.625103 2.183250 9.902571 1.103585 8.643065 9.528525 6.866748 5.806946 4.569206 10.181869 10.586516 2.550151 3.105953 9.310587 9.696948 10.960356 0.000000 7.419957 6.471551 7.376971 8.631984 8.449844 2.799279 6.899271 7.226168 2.872625 5.443319 5.210789 6.668889 4.276617 8.655471 3.051095 2.182040 8.612028 1.102838 8.519335 9.332064 5.851713 4.634125 4.688511 9.132045 9.318978 3.109756 2.512845 8.114855 8.269057 9.675730 1.795925 0.000000 8.614294 7.871821 8.830886 9.752735 9.772981 3.442671 7.863666 8.437669 4.140255 6.962137 6.615547 8.052767 5.503192 10.003504 4.207065 2.170764 9.784540 1.105971 9.477626 10.773039 7.499267 6.136897 5.723994 10.438019 10.747558 2.536912 2.554217 9.161701 9.455776 10.796197 1.790561 1.789247 0.000000 2.971584 3.777380 6.216862 2.142109 4.438488 5.613772 3.103768 4.008234 6.132618 5.195060 4.181806 4.926899 4.241669 6.666564 5.285107 6.905926 7.207284 8.101640 1.104183 5.150172 5.958029 5.828943 3.913872 5.997454 7.574232 6.994701 7.040221 6.514589 7.964403 7.824586 8.172152 8.237950 9.027518 0.000000 3.075915 3.022552 4.493724 2.138717 4.432600 5.655422 3.862249 2.279310 5.442177 3.922350 3.361766 3.295479 3.906018 4.851227 4.904979 6.905243 5.469092 8.039771 1.103279 4.729553 4.676296 4.641375 4.053388 4.178275 5.755026 7.243322 6.826034 4.878513 6.259535 6.091962 8.284813 7.954887 8.971402 1.824807 0.000000 3.643209 4.275419 5.998305 2.059308 4.680694 7.120568 4.383658 3.907120 7.195233 5.623468 4.959174 4.946331 5.444807 6.117755 6.543922 8.405795 6.804688 9.578383 1.099548 4.881807 6.247292 6.419587 5.331222 5.233081 6.919290 8.600640 8.410154 6.266563 7.716811 7.231600 9.720678 9.582756 10.515685 1.806837 1.812869 0.000000 3.011686 3.540890 6.030495 2.645505 2.136780 8.145586 4.447723 5.215115 7.944593 5.484143 4.930951 5.372910 5.893353 6.587777 7.316597 9.601202 7.914842 10.249453 3.998201 1.102287 5.344067 6.575874 5.812526 5.957221 6.879171 10.087537 9.819021 7.875775 8.587014 8.500291 10.163010 9.950416 11.335020 4.783198 4.340536 4.177196 0.000000 3.064728 2.785545 5.125170 3.467581 2.135265 7.462778 4.507212 4.887190 6.979194 4.397970 4.057901 4.617011 5.158580 5.979577 6.492841 8.855287 7.354366 9.296100 4.722992 1.103112 3.973763 5.463220 5.282959 5.635589 6.165164 9.496371 9.062112 7.428326 7.826467 8.078931 9.231190 8.844835 10.379393 5.469022 4.715856 5.207403 1.814734 0.000000 3.637630 4.121671 6.922034 4.020041 2.052020 8.531284 4.817821 6.467999 8.422018 6.073139 5.469939 6.344962 6.344981 7.708468 7.761208 9.979372 9.089011 10.383791 5.483263 1.099457 5.686255 7.112523 6.190640 7.262394 7.877933 10.510557 10.329684 9.122801 9.610313 9.766176 10.154930 10.028107 11.487347 6.099348 5.805070 5.830930 1.813408 1.811745 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2640702 0.2159716 0.1366553</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 236 237 237 237 237 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 66179 LenC2= 11147 LenP2D= 33775.</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= 246 RedAO= T EigKep= 1.85D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 236 236 236 236 236 MxSgAt= 39 MxSgA2= 39.</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">-1371.57360310108</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.36759110493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.206011996143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.90399489659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.536403791654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.09048095571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186486059119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.21329811423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122817158525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22104315282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007745038587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22261690721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001573754394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22303655527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000419648056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22306901750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032462227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22307169439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002676892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22307846666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006772272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22307944752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000980856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22307893455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000512965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22307980499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000870435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22307983473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22307983600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22307983606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.22307983616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</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">-1372.22307984</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">1.368309644327e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.012529784371e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.379958560096e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   402653184 MDV=   402527459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527459 LenY=   402466502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.34923823e+00 -8.44125476e-01 2.27585135e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">15 8 8 8 8 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028063440 -0.054863943 0.054588600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003754660 -0.004244281 0.015045045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002651480 0.005863668 0.017875324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002118475 -0.026912036 -0.010249375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022224441 -0.005227416 0.016364588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021112858 -0.001798107 -0.008973983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056519044 0.096171462 -0.075589677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016046145 -0.018917379 -0.062093097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063945388 0.004542841 0.023841322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007723689 0.025022162 0.014424753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026964170 0.005993504 0.015778559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009710054 0.015230026 0.051965239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018266842 0.014299245 -0.015016920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001961264 -0.006964685 0.008422928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040364946 -0.009099729 -0.012914972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002198350 0.000824171 -0.010413343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005350617 0.004362509 -0.009421070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002936436 0.005546323 0.008628000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016625821 -0.017068374 -0.016252236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012862448 -0.013614467 0.020542641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000762851 -0.002022788 -0.008966275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008332491 -0.012845427 -0.004878094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007148879 -0.004563962 0.004480380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002347838 -0.001750790 -0.001043248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002870598 -0.004139581 -0.006017038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006144245 0.004465052 0.000514140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001166162 0.002518120 -0.000458735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001937590 -0.000947167 -0.001297127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001583264 0.001444680 0.004369999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003643733 -0.004817686 -0.000647139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004774822 0.000749532 -0.001648528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002017131 -0.001473268 0.000398437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002888181 0.004610608 -0.003509401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002610746 0.003515124 -0.001601697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001205172 0.001236815 -0.003363980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002767603 0.001420844 -0.005659529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001995450 -0.001263974 -0.000840457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003506278 -0.000642981 0.000770433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003570842 -0.004638645 0.002845533</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.096171462</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020122703</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">-1372.26868291609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26868779715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004881058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26868760869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000188461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26868784291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26868785358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26868785693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26868785761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26868785762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26868785764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1372.26868786</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">1.366505891359e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.878402543208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.314304429451e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   402653184 MDV=   402527459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527459 LenY=   402466502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="246">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-76.536423 -18.823242 -18.814269 -18.811592 -18.809003 -18.800085 -18.771284 -18.767865 -18.755691 -10.042689 -10.029454 -10.003816 -9.964526 -9.961303 -9.952146 -9.952071 -9.926518 -9.915742 -9.900264 -9.890458 -6.504898 -4.721423 -4.720954 -4.720872 -1.017291 -1.005969 -1.000150 -0.965282 -0.945411 -0.939832 -0.922742 -0.902032 -0.751916 -0.717137 -0.700627 -0.674435 -0.671060 -0.641336 -0.614092 -0.589636 -0.580023 -0.526494 -0.510360 -0.499930 -0.475146 -0.467760 -0.463232 -0.452399 -0.436022 -0.428161 -0.423621 -0.417638 -0.412905 -0.411954 -0.400115 -0.399256 -0.397756 -0.393779 -0.384597 -0.380984 -0.368018 -0.362956 -0.352290 -0.351949 -0.339940 -0.337824 -0.336141 -0.327724 -0.320498 -0.313708 -0.305443 -0.301787 -0.289849 -0.278946 -0.266678 -0.265300 -0.265007 -0.254420 -0.251273 -0.242586 -0.226928 -0.226323 -0.087082 -0.076974 -0.054046 -0.009960 0.004384 0.029219 0.039841 0.045696 0.060565 0.072220 0.084754 0.086539 0.097649 0.098259 0.107105 0.111397 0.118246 0.123609 0.134106 0.140537 0.149358 0.154526 0.158736 0.161180 0.163082 0.163864 0.165992 0.168544 0.175773 0.177323 0.179509 0.186292 0.190170 0.193709 0.197073 0.198748 0.210681 0.219387 0.224707 0.235052 0.244972 0.247558 0.252267 0.256680 0.259578 0.265434 0.271778 0.275502 0.284042 0.293458 0.296639 0.300913 0.308448 0.308907 0.319522 0.333982 0.338735 0.348750 0.373825 0.377006 0.381984 0.391356 0.391939 0.420169 0.424288 0.436090 0.444801 0.448577 0.461470 0.464759 0.484205 0.498389 0.504541 0.515822 0.525695 0.535487 0.561035 0.567144 0.587613 0.614655 0.643781 0.661747 0.696778 0.703145 0.712103 0.737194 0.742034 0.747308 0.773105 0.779172 0.798895 0.802378 0.810691 0.818313 0.832367 0.847826 0.857751 0.865038 0.873062 0.879820 0.885240 0.899293 0.909825 0.921876 0.932329 0.946203 0.961678 0.964051 0.982159 1.003290 1.018839 1.025457 1.036452 1.064426 1.071082 1.078059 1.082934 1.084921 1.089784 1.094102 1.100731 1.114044 1.116193 1.124366 1.173950 1.200073 1.229049 1.239790 1.317311 1.345674 1.379026 1.382197 1.472690 1.544639 1.644767 1.671824 1.688927 1.722742 1.747369 1.769734 4.621227 4.640945 4.727471 6.200560 22.305753 22.424373 22.476938 22.486326 22.493071 22.510302 22.515174 22.605822 22.616280 22.648450 22.703209 41.411997 41.462937 41.482886 41.497294 41.517160 41.539846 41.544390 41.561392 166.550462</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">106.133530 29.116310 29.115741 29.117547 29.117746 29.115741 29.116765 29.118379 29.117270 15.957806 15.957296 15.958645 15.959734 15.959061 15.959628 15.958599 15.953089 15.952631 15.956871 15.956892 15.610327 14.678585 14.674922 14.675682 2.481450 2.491120 2.476935 2.656211 2.700506 2.820102 2.802479 2.851994 1.728188 1.577727 1.569665 1.577860 1.838980 1.686793 1.771454 1.613281 1.869776 1.843927 1.687438 1.873304 1.711381 1.496787 1.610351 1.473727 1.452087 1.664146 1.550357 1.491419 1.255791 1.435040 1.624904 1.524009 1.349971 1.537920 1.999758 1.582495 1.492947 1.526422 1.492444 1.533857 1.334147 1.537200 2.074075 1.521928 1.495734 2.146166 2.115419 1.914036 1.895868 2.150317 2.279973 2.223774 2.258603 2.329741 2.335880 2.355688 1.874760 2.445838 2.441087 3.079018 2.289669 2.665490 2.666209 2.144904 2.357444 2.177077 2.255143 2.117361 1.533526 1.939775 1.161468 1.244110 1.285604 1.342644 1.795351 1.417594 1.559546 0.991093 1.609039 1.258478 1.325946 0.975032 1.190772 1.392122 1.223547 1.179704 1.352630 1.345965 1.222978 1.647791 1.476382 1.500682 1.541032 1.409647 1.969785 1.518812 1.627385 1.323364 1.440091 1.659957 1.452541 1.453248 1.422516 1.339485 1.435919 1.483988 1.681052 2.332478 1.641225 1.797030 1.963115 1.723464 1.891887 1.733108 1.683328 2.099165 1.996731 2.169711 1.644739 2.319069 2.228761 2.205789 2.600278 2.420973 2.375722 1.638702 2.284057 2.041271 2.125954 2.826293 2.054716 2.571914 2.190596 1.971375 2.966872 2.728644 2.524067 2.204434 2.479802 2.517452 2.699415 2.615488 2.672817 2.723186 2.630948 2.649387 2.744233 2.763874 2.703581 2.713418 2.697336 2.758713 2.825891 2.741906 2.879200 2.864769 2.785534 2.912051 2.773927 2.823030 2.870942 2.820798 2.780114 2.851775 2.822843 3.000572 2.903218 2.828878 2.727672 2.828998 2.783321 2.662370 2.631869 2.586605 2.641900 2.620578 2.607643 2.805801 2.697107 2.951582 2.685607 2.783582 3.017460 3.014887 2.727357 3.067431 2.966424 3.222165 3.060003 2.895520 4.828099 4.850637 5.066889 5.024109 5.063287 5.321849 5.376294 5.365106 11.457271 11.488801 11.516814 25.411026 57.406133 57.400413 57.406279 57.392225 57.404949 57.395688 57.392409 57.380675 57.380707 57.394414 57.393777 105.852427 105.848461 105.846843 105.849636 105.848621 105.842321 105.842005 105.840256 431.420543</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.366505891359D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8167.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 17:49:01 2017</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">P O O O O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.455002 -0.530674 -0.247142 -0.503593 -0.495364 -0.259598 -0.587684 -0.229371 -0.253590 -0.673444 0.457450 0.290517 -0.495408 -0.260202 0.240986 -0.258683 -0.682285 -0.688510 -0.547939 -0.497687 0.266506 0.317209 0.326849 0.225067 0.222441 0.221077 0.224936 0.255960 0.234498 0.223497 0.232062 0.256093 0.221588 0.246606 0.309598 0.236955 0.258771 0.249175 0.238329</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.80009 -18.77128 -18.76787 -18.75569 -10.04269 -10.02945 -10.00382 -9.96453 -9.96130 -9.95215 -9.95207 -9.92652 -9.91574 -9.90026 -9.89046 -6.50490 -4.72142 -4.72095 -4.72087 -1.01729 -1.00597 -1.00015 -0.96528 -0.94541 -0.93983 -0.92274 -0.90203 -0.75192 -0.71714 -0.70063 -0.67444 -0.67106 -0.64134 -0.61409 -0.58964 -0.58002 -0.52649 -0.51036 -0.49993 -0.47515 -0.46776 -0.46323 -0.45240 -0.43602 -0.42816 -0.42362 -0.41764 -0.41291 -0.41195 -0.40011 -0.39926 -0.39776 -0.39378 -0.38460 -0.38098 -0.36802 -0.36296 -0.35229 -0.35195 -0.33994 -0.33782 -0.33614 -0.32772 -0.32050 -0.31371 -0.30544 -0.30179 -0.28985 -0.27895 -0.26668 -0.26530 -0.26501 -0.25442 -0.25127 -0.24259 -0.22693 -0.22632</array>
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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">P O O O O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.420944 -0.546083 -0.258546 -0.505244 -0.501753 -0.268352 -0.584065 -0.257323 -0.284603 -0.643968 0.486890 0.291583 -0.492037 -0.261651 0.238152 -0.260954 -0.660692 -0.665516 -0.519807 -0.477217 0.262399 0.324997 0.325590 0.232677 0.226682 0.224725 0.232013 0.249149 0.232135 0.218282 0.230591 0.247948 0.215327 0.241478 0.302686 0.241082 0.254095 0.244007 0.244378</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">1.44421933e+00 -1.06641563e+00 3.40785606e-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">3.6708 -2.7106 0.8662</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6446</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.8435 -102.8519 -116.7053</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5897 -3.0601 -8.7531</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.3766 15.6150 1.7616 -0.5897 -3.0601 -8.7531</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">206.6385 37.1215 -87.7077 39.3416 -62.4155 -13.1720 10.4899 -20.1157 -39.7694 -1.1285</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4457.0124 -4424.5263 -1031.5415 -264.4371 10.3311 -116.0476 256.0598 -15.0555 421.9373 -1442.3039 -867.3848 -893.4773 80.1917 -45.5779 40.8148</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">-1372.2686879</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.554E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.967E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.91907,11.609393,1.309677,-0.4384232,-2.2750797,-6.507685</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H19O8P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4442193 -1.0664156 0.3407856</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-2.79092407"
                        y3="-0.99309798"
                        z3="0.34158934">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000031785 -0.000065741 0.000093270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009866 -0.000027157 -0.000012269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008095 0.000006655 -0.000015658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000053925 0.000002142 -0.000025117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000036135 -0.000001582 -0.000015339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000881 -0.000008910 -0.000001868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000038794 0.000061611 -0.000042095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016743 0.000030542 0.000015081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000783 -0.000007111 -0.000007519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000026533 0.000011272 0.000024717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032492 0.000023709 -0.000014892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000021947 -0.000044444 -0.000013768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000008378 -0.000004200 0.000001802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005345 -0.000010113 0.000005758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010334 0.000004950 0.000014967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003317 0.000005053 -0.000003637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018411 0.000006557 -0.000014520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000009436 -0.000010784 0.000005211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000059127 0.000003318 0.000052611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000011850 0.000025271 -0.000016527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004526 0.000004596 -0.000007420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004522 0.000001404 -0.000012872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003041 -0.000004253 -0.000000382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001552 0.000005827 -0.000004586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008919 -0.000001967 -0.000007467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006079 0.000002169 0.000000619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005964 -0.000001666 -0.000000529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000965 0.000001571 -0.000002666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005760 0.000003786 -0.000006867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005340 -0.000000137 0.000000782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000006053 0.000002489 -0.000000315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004073 0.000002082 -0.000005125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009524 0.000001987 -0.000007663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001715 -0.000001578 -0.000001437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001809 -0.000004961 0.000003656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000004405 -0.000002641 -0.000000902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004398 -0.000003316 0.000007180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000007352 -0.000003485 0.000006221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000007373 -0.000002948 0.000009567</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.22177881"
                        y3="-0.62564911"
                        z3="1.08814496"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.69244296"
                        y3="-1.56921602"
                        z3="1.58703293"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.44081854"
                        y3="-2.44554834"
                        z3="-0.50039735"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.63922596"
                        y3="-1.58804322"
                        z3="1.68444799"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.40105333"
                        y3="3.53833102"
                        z3="-1.11209377"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.49716584"
                        y3="0.1871121"
                        z3="-0.43639289"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.36716827"
                        y3="-1.67769181"
                        z3="-0.32896699"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.47032813"
                        y3="2.72068869"
                        z3="0.02165226"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.01998078"
                        y3="0.11335974"
                        z3="1.35755615"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.32996432"
                        y3="0.40954779"
                        z3="0.75588827"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.66807202"
                        y3="-1.12769055"
                        z3="0.75610038"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.67956729"
                        y3="1.50771671"
                        z3="0.01877741"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.51180091"
                        y3="-2.72383123"
                        z3="1.09452734"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.25799771"
                        y3="2.59360042"
                        z3="-0.31567329"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.3948278"
                        y3="4.73453231"
                        z3="-1.52059291"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.64732898"
                        y3="-2.23124598"
                        z3="0.19408571"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.33197271"
                        y3="5.820361"
                        z3="-0.44205122"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.59729539"
                        y3="-2.37804995"
                        z3="-1.7318721"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.11409376"
                        y3="-2.73974969"
                        z3="2.46659244"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.93326134"
                        y3="-0.0277857"
                        z3="2.44953223"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.68373939"
                        y3="0.98120237"
                        z3="1.17721511"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.70095746"
                        y3="1.6251851"
                        z3="-0.35601446"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.84538374"
                        y3="-3.42373478"
                        z3="0.56056557"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.8865578"
                        y3="-3.18488771"
                        z3="2.02201266"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.08625183"
                        y3="5.05520269"
                        z3="-2.4584305"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.43547647"
                        y3="4.41859947"
                        z3="-1.7113831"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.24883303"
                        y3="-1.77611837"
                        z3="-0.72805495"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.27133698"
                        y3="-1.48778018"
                        z3="0.71883065"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.29138735"
                        y3="-3.08333892"
                        z3="-0.09232162"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.7144486"
                        y3="6.08427707"
                        z3="-0.21128889"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.82876473"
                        y3="5.48252385"
                        z3="0.48278104"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.84848564"
                        y3="6.73090189"
                        z3="-0.79884596"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.0324183"
                        y3="-1.66329676"
                        z3="-2.45229966"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.56261601"
                        y3="-2.10378213"
                        z3="-1.46458796"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.6372068"
                        y3="-3.39842935"
                        z3="-2.13959707"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.9759025"
                        y3="-3.61529084"
                        z3="1.81133054"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.16468419"
                        y3="-2.46436028"
                        z3="2.95611994"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.89627272"
                        y3="-2.92992534"
                        z3="3.21548178"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.0866609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H19O8P/c1-5-17-10(12)7-9(8-11(13)18-6-2)19-20(14,15-3)16-4/h7H,5-6,8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,20,16,14,13,10,11,15,12,9,8,7,4,5,6,3,2,1/E:(3,4)(15,16)/CRV:7.3,9.3,10.3,11.3,12.1,13.1,14.1,20.4/rA:39P4OOOOOO1O1O1CC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;;;s2s10;s3s8s10;s11;s3;s6s9s13;s6;s14;s16;s4;s5;s10;s10;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000225000</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H19O8P)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="P"
                        id="a1"
                        x3="-2.79092"
                        y3="-0.9931"
                        z3="0.34159"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.22178"
                        y3="-0.62565"
                        z3="1.08814"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.69244"
                        y3="-1.56922"
                        z3="1.58703"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.44082"
                        y3="-2.44555"
                        z3="-0.5004"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.63923"
                        y3="-1.58804"
                        z3="1.68445"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.40105"
                        y3="3.53833"
                        z3="-1.11209"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.49717"
                        y3="0.18711"
                        z3="-0.43639"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.36717"
                        y3="-1.67769"
                        z3="-0.32897"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.47033"
                        y3="2.72069"
                        z3="0.02165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.01998"
                        y3="0.11336"
                        z3="1.35756"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.32996"
                        y3="0.40955"
                        z3="0.75589"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.66807"
                        y3="-1.12769"
                        z3="0.7561"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.67957"
                        y3="1.50772"
                        z3="0.01878"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5118"
                        y3="-2.72383"
                        z3="1.09453"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.2580"
                        y3="2.5936"
                        z3="-0.31567"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.39483"
                        y3="4.73453"
                        z3="-1.52059"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.64733"
                        y3="-2.23125"
                        z3="0.19409"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.33197"
                        y3="5.82036"
                        z3="-0.44205"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.5973"
                        y3="-2.37805"
                        z3="-1.73187"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.11409"
                        y3="-2.73975"
                        z3="2.46659"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.93326"
                        y3="-0.02779"
                        z3="2.44953"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.68374"
                        y3="0.9812"
                        z3="1.17722"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.70096"
                        y3="1.62519"
                        z3="-0.35601"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.84538"
                        y3="-3.42374"
                        z3="0.56057"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.88656"
                        y3="-3.18489"
                        z3="2.02201"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.08625"
                        y3="5.0552"
                        z3="-2.45843"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.43548"
                        y3="4.4186"
                        z3="-1.71138"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.24883"
                        y3="-1.77612"
                        z3="-0.72806"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.27134"
                        y3="-1.48778"
                        z3="0.71883"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.29139"
                        y3="-3.08334"
                        z3="-0.09232"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.71445"
                        y3="6.08428"
                        z3="-0.21129"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.82877"
                        y3="5.48252"
                        z3="0.48278"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.84849"
                        y3="6.7309"
                        z3="-0.79885"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.03242"
                        y3="-1.6633"
                        z3="-2.4523"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.56262"
                        y3="-2.10378"
                        z3="-1.46459"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.63721"
                        y3="-3.39843"
                        z3="-2.1396"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.9759"
                        y3="-3.61529"
                        z3="1.81133"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.16468"
                        y3="-2.46436"
                        z3="2.95612"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.89627"
                        y3="-2.92993"
                        z3="3.21548"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C11H19O8P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.0866609999998</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/C11H19O8P/c1-5-17-10(12)7-9(8-11(13)18-6-2)19-20(14,15-3)16-4/h7H,5-6,8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,20,16,14,13,10,11,15,12,9,8,7,4,5,6,3,2,1/E:(3,4)(15,16)/CRV:7.3,9.3,10.3,11.3,12.1,13.1,14.1,20.4/rA:39P4OOOOOO1O1O1CC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;;;s2s10;s3s8s10;s11;s3;s6s9s13;s6;s14;s16;s4;s5;s10;s10;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/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-26015.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=000225000-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">000225000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">31 16 16 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">30.9737634 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 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="39">1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000239 0.000059 0.081035 0.027520</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">-2.979390e-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">1825.3235488336</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="P"
                                 id="a1"
                                 x3="-2.790924"
                                 y3="-0.993098"
                                 z3="0.341589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.221779"
                                 y3="-0.625649"
                                 z3="1.088145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.692443"
                                 y3="-1.569216"
                                 z3="1.587033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.440819"
                                 y3="-2.445548"
                                 z3="-0.500397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.639226"
                                 y3="-1.588043"
                                 z3="1.684448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.401053"
                                 y3="3.538331"
                                 z3="-1.112094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.497166"
                                 y3="0.187112"
                                 z3="-0.436393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.367168"
                                 y3="-1.677692"
                                 z3="-0.328967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.470328"
                                 y3="2.720689"
                                 z3="0.021652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.019981"
                                 y3="0.11336"
                                 z3="1.357556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.329964"
                                 y3="0.409548"
                                 z3="0.755888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.668072"
                                 y3="-1.127691"
                                 z3="0.7561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.679567"
                                 y3="1.507717"
                                 z3="0.018777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.511801"
                                 y3="-2.723831"
                                 z3="1.094527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.257998"
                                 y3="2.5936"
                                 z3="-0.315673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.394828"
                                 y3="4.734532"
                                 z3="-1.520593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.647329"
                                 y3="-2.231246"
                                 z3="0.194086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.331973"
                                 y3="5.820361"
                                 z3="-0.442051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.597295"
                                 y3="-2.37805"
                                 z3="-1.731872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.114094"
                                 y3="-2.73975"
                                 z3="2.466592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.933261"
                                 y3="-0.027786"
                                 z3="2.449532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.683739"
                                 y3="0.981202"
                                 z3="1.177215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.700957"
                                 y3="1.625185"
                                 z3="-0.356014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.845384"
                                 y3="-3.423735"
                                 z3="0.560566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.886558"
                                 y3="-3.184888"
                                 z3="2.022013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.086252"
                                 y3="5.055203"
                                 z3="-2.458431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.435476"
                                 y3="4.418599"
                                 z3="-1.711383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.248833"
                                 y3="-1.776118"
                                 z3="-0.728055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.271337"
                                 y3="-1.48778"
                                 z3="0.718831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.291387"
                                 y3="-3.083339"
                                 z3="-0.092322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.714449"
                                 y3="6.084277"
                                 z3="-0.211289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.828765"
                                 y3="5.482524"
                                 z3="0.482781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.848486"
                                 y3="6.730902"
                                 z3="-0.798846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.032418"
                                 y3="-1.663297"
                                 z3="-2.4523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.562616"
                                 y3="-2.103782"
                                 z3="-1.464588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.637207"
                                 y3="-3.398429"
                                 z3="-2.139597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.975902"
                                 y3="-3.615291"
                                 z3="1.811331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.164684"
                                 y3="-2.46436"
                                 z3="2.95612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.896273"
                                 y3="-2.929925"
                                 z3="3.215482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C11H19O8P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0866609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19O8P/c1-5-17-10(12)7-9(8-11(13)18-6-2)19-20(14,15-3)16-4/h7H,5-6,8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,20,16,14,13,10,11,15,12,9,8,7,4,5,6,3,2,1/E:(3,4)(15,16)/CRV:7.3,9.3,10.3,11.3,12.1,13.1,14.1,20.4/rA:39P4OOOOOO1O1O1CC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;;;s2s10;s3s8s10;s11;s3;s6s9s13;s6;s14;s16;s4;s5;s10;s10;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.776114 0.000000 5.652465 4.057135 0.000000 1.714971 2.705838 5.610321 0.000000 1.696127 2.669425 6.332446 2.635345 0.000000 5.325272 4.780520 6.553018 6.351506 6.677284 0.000000 1.580168 2.856953 6.744642 2.837404 2.769354 4.612283 0.000000 4.267088 3.133313 2.332204 3.888413 5.396838 5.562984 5.210641 0.000000 5.661523 4.425249 4.727290 6.500739 6.887496 2.335805 5.595071 4.413540 0.000000 4.096271 2.375753 2.383454 4.687978 4.970899 4.455214 4.860896 2.484505 2.964054 0.000000 2.862758 1.406187 3.706920 3.766369 3.975400 3.644680 3.391486 2.900644 3.020187 1.507343 0.000000 4.480243 2.951870 1.390946 4.494276 5.407510 5.435365 5.461724 1.253162 3.922824 1.523804 2.520962 0.000000 3.288786 2.447201 4.826738 4.358882 4.595408 2.340904 3.144844 3.802220 2.468473 2.573912 1.368039 3.605611 0.000000 6.579262 5.177759 1.499015 6.168866 7.264655 7.706768 7.742282 2.778523 5.912823 3.785235 4.969094 2.462018 6.052339 0.000000 4.753138 3.811038 5.184192 5.719331 6.055987 1.400411 4.461728 4.412977 1.264786 3.087378 2.502804 4.121288 1.473101 6.391476 0.000000 6.813405 6.176607 7.394161 7.786863 8.156031 1.493718 6.082938 6.594091 2.755138 5.479944 4.940969 6.416396 3.733138 8.495973 2.460517 0.000000 7.542041 6.150099 2.490013 7.125312 8.444044 7.776907 8.519317 3.367412 5.885977 4.473085 5.662408 3.226401 6.510484 1.530640 6.542570 8.339422 0.000000 7.535901 6.804902 8.018407 8.718775 8.670460 2.488764 6.811449 7.570021 3.334492 6.023438 5.581229 7.176082 4.453591 9.245301 3.230082 1.531740 9.157256 0.000000 2.764432 3.341320 5.483721 1.494195 4.057688 6.067840 3.444972 3.353608 6.203410 4.754137 3.945349 4.291390 4.359608 5.849013 5.492271 7.389318 6.536528 8.520543 0.000000 2.769634 3.154425 5.988292 3.056612 1.487932 7.718930 4.140119 5.387469 7.537311 5.144004 4.538278 5.328567 5.473545 6.766484 6.896131 9.169246 8.103243 9.675282 4.478684 0.000000 4.386890 2.618208 2.492916 5.092354 4.891563 5.213709 5.291826 3.260448 3.706367 1.104470 2.157644 2.148825 3.296597 3.969076 3.869626 6.223462 4.872019 6.551612 5.423246 4.871973 0.000000 4.961728 3.321436 2.773097 5.618628 5.932307 4.015744 5.484167 3.072217 2.099211 1.107361 2.135253 2.150584 2.684104 4.132302 2.619404 4.798640 4.479869 5.278897 5.523816 6.207027 1.788872 0.000000 2.920631 2.716884 5.769020 4.139941 4.271441 2.433420 2.302364 4.508117 3.376360 3.553230 2.143297 4.490599 1.094306 6.941963 2.185626 3.926398 7.448181 4.662586 4.234338 5.386717 4.188377 3.771163 0.000000 6.141980 4.964820 2.125151 5.479638 6.832499 7.861775 7.366144 2.454599 6.319427 4.059351 4.981470 2.587685 6.085888 1.104125 6.608380 8.768909 2.191653 9.632019 5.107458 6.294136 4.330921 4.597080 6.855722 0.000000 7.226101 5.789380 2.055606 6.851633 7.700733 8.567842 8.481363 3.761127 6.686961 4.420091 5.683494 3.279676 6.847116 1.101475 7.212638 9.351976 2.197618 9.990055 6.694422 7.028864 4.344195 4.787734 7.746750 1.810226 0.000000 7.192865 6.792621 8.244383 8.101799 8.597662 2.052468 6.278637 7.209641 3.744824 6.340924 5.654498 7.186031 4.367292 9.278085 3.281678 1.101730 9.084876 2.196854 7.619999 9.704894 7.138927 5.740059 4.335026 9.465792 10.186103 0.000000 7.166841 6.351598 6.950787 7.975504 8.565280 2.122936 6.622842 6.251440 2.426422 5.303405 5.027593 6.074859 3.992505 7.949752 2.581682 1.104157 7.626746 2.189488 7.442618 9.454947 6.110301 4.496813 4.413321 8.285638 8.818110 1.810801 0.000000 7.163479 5.877904 2.797283 6.726917 8.250880 7.071937 7.996239 2.910834 5.338860 4.283151 5.286266 3.046884 5.969125 2.182471 5.932222 7.607236 1.102853 8.551613 5.962146 8.083752 4.913933 4.220495 6.863474 2.518900 3.111069 8.273700 6.874331 0.000000 8.086227 6.560504 2.722334 7.866460 8.963292 7.796800 9.001469 4.046787 5.713575 4.587553 5.914034 3.621405 6.698980 2.182873 6.546864 8.216601 1.103397 8.896847 7.346879 8.656648 4.893446 4.379138 7.710948 3.107767 2.548739 9.033791 7.450173 1.795030 0.000000 8.359494 7.060813 3.444896 7.769190 9.227604 8.791491 9.383651 4.175086 6.949836 5.528647 6.672279 4.203902 7.532757 2.169051 7.590292 9.334632 1.105849 10.197743 7.116143 8.793077 5.898363 5.580980 8.434015 2.554420 2.540525 10.037596 8.588858 1.788827 1.790022 0.000000 7.396395 6.853395 8.568362 8.707574 8.426899 2.718733 6.524626 8.037110 4.017616 6.412595 5.769386 7.656679 4.582472 9.856425 3.625103 2.183251 9.902571 1.103586 8.643065 9.528525 6.866748 5.806946 4.569206 10.181869 10.586516 2.550151 3.105953 9.310587 9.696948 10.960356 0.000000 7.419957 6.471551 7.376971 8.631984 8.449844 2.799279 6.899272 7.226168 2.872625 5.443319 5.210789 6.668889 4.276617 8.655471 3.051096 2.182040 8.612028 1.102837 8.519336 9.332065 5.851713 4.634125 4.688511 9.132045 9.318979 3.109757 2.512845 8.114855 8.269057 9.675730 1.795926 0.000000 8.614295 7.871822 8.830886 9.752735 9.772981 3.442671 7.863667 8.437670 4.140255 6.962136 6.615547 8.052767 5.503191 10.003504 4.207065 2.170764 9.784540 1.105972 9.477626 10.773039 7.499267 6.136898 5.723994 10.438020 10.747559 2.536912 2.554217 9.161701 9.455775 10.796197 1.790562 1.789247 0.000000 2.971584 3.777380 6.216862 2.142110 4.438488 5.613772 3.103769 4.008233 6.132618 5.195060 4.181807 4.926899 4.241669 6.666564 5.285107 6.905926 7.207284 8.101641 1.104183 5.150172 5.958029 5.828943 3.913872 5.997454 7.574232 6.994701 7.040221 6.514589 7.964403 7.824585 8.172152 8.237950 9.027519 0.000000 3.075915 3.022552 4.493725 2.138718 4.432600 5.655422 3.862249 2.279310 5.442177 3.922350 3.361766 3.295478 3.906018 4.851227 4.904978 6.905242 5.469093 8.039771 1.103279 4.729553 4.676296 4.641375 4.053388 4.178276 5.755026 7.243322 6.826033 4.878513 6.259535 6.091962 8.284813 7.954887 8.971402 1.824807 0.000000 3.643208 4.275419 5.998305 2.059308 4.680694 7.120567 4.383658 3.907120 7.195233 5.623468 4.959174 4.946330 5.444807 6.117755 6.543922 8.405795 6.804688 9.578383 1.099548 4.881806 6.247291 6.419587 5.331222 5.233082 6.919290 8.600640 8.410153 6.266563 7.716811 7.231600 9.720677 9.582756 10.515685 1.806836 1.812869 0.000000 3.011686 3.540890 6.030495 2.645505 2.136781 8.145586 4.447724 5.215115 7.944593 5.484144 4.930951 5.372910 5.893353 6.587776 7.316596 9.601202 7.914841 10.249453 3.998201 1.102287 5.344067 6.575873 5.812526 5.957221 6.879171 10.087537 9.819020 7.875775 8.587014 8.500290 10.163010 9.950416 11.335020 4.783199 4.340536 4.177196 0.000000 3.064728 2.785545 5.125170 3.467580 2.135265 7.462778 4.507212 4.887190 6.979194 4.397970 4.057902 4.617011 5.158580 5.979577 6.492840 8.855287 7.354366 9.296099 4.722991 1.103112 3.973762 5.463219 5.282959 5.635589 6.165164 9.496371 9.062111 7.428326 7.826467 8.078931 9.231189 8.844835 10.379393 5.469022 4.715856 5.207403 1.814734 0.000000 3.637631 4.121671 6.922034 4.020040 2.052020 8.531284 4.817821 6.467999 8.422018 6.073140 5.469940 6.344962 6.344981 7.708468 7.761208 9.979371 9.089011 10.383791 5.483263 1.099457 5.686254 7.112523 6.190640 7.262394 7.877933 10.510557 10.329683 9.122801 9.610313 9.766176 10.154930 10.028107 11.487347 6.099349 5.805070 5.830930 1.813408 1.811745 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H19O8P</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="P"
                                 id="a1"
                                 x3="-1.589276"
                                 y3="-2.227442"
                                 z3="0.085635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.008659"
                                 y3="-0.744132"
                                 z3="-0.700022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.026267"
                                 y3="3.307297"
                                 z3="-0.914386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.693739"
                                 y3="-1.598482"
                                 z3="1.237024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.649863"
                                 y3="-2.810577"
                                 z3="-1.102622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.598392"
                                 y3="-1.107164"
                                 z3="0.523358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.485597"
                                 y3="-3.250097"
                                 z3="0.568335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.051874"
                                 y3="1.915115"
                                 z3="0.956536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.052923"
                                 y3="0.981272"
                                 z3="-0.369326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.192985"
                                 y3="1.267164"
                                 z3="-1.093647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.263069"
                                 y3="-0.15342"
                                 z3="-0.594536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.688534"
                                 y3="2.150706"
                                 z3="-0.21943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.369834"
                                 y3="-0.808204"
                                 z3="-0.127781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.806518"
                                 y3="4.343528"
                                 z3="-0.163069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.701349"
                                 y3="-0.185557"
                                 z3="-0.030814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.014413"
                                 y3="-0.653452"
                                 z3="0.665574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.865043"
                                 y3="5.2606"
                                 z3="0.621445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.794108"
                                 y3="-0.899401"
                                 z3="-0.62973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.156212"
                                 y3="-0.885172"
                                 z3="2.434886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.77285"
                                 y3="-1.969808"
                                 z3="-1.598556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.194889"
                                 y3="1.294335"
                                 z3="-2.127412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.217179"
                                 y3="1.688117"
                                 z3="-1.102198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.305004"
                                 y3="-1.851697"
                                 z3="0.195369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.520451"
                                 y3="3.829119"
                                 z3="0.503845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.345908"
                                 y3="4.882791"
                                 z3="-0.957739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.396816"
                                 y3="-1.262586"
                                 z3="1.500158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.01725"
                                 y3="0.416484"
                                 z3="0.938326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.338335"
                                 y3="4.700161"
                                 z3="1.41187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.118622"
                                 y3="5.722821"
                                 z3="-0.046905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.447434"
                                 y3="6.068893"
                                 z3="1.10143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.732177"
                                 y3="-1.959583"
                                 z3="-0.929862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.4022"
                                 y3="-0.271844"
                                 z3="-1.447551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.859395"
                                 y3="-0.64373"
                                 z3="-0.478175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.436504"
                                 y3="-1.529294"
                                 z3="2.970001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.695181"
                                 y3="0.069317"
                                 z3="2.128901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.042879"
                                 y3="-0.70706"
                                 z3="3.060268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.425361"
                                 y3="-1.671629"
                                 z3="-0.761684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.379501"
                                 y3="-1.082431"
                                 z3="-2.122669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.30796"
                                 y3="-2.628308"
                                 z3="-2.297728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C11H19O8P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0866609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H19O8P/c1-5-17-10(12)7-9(8-11(13)18-6-2)19-20(14,15-3)16-4/h7H,5-6,8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,19,20,16,14,13,10,11,15,12,9,8,7,4,5,6,3,2,1/E:(3,4)(15,16)/CRV:7.3,9.3,10.3,11.3,12.1,13.1,14.1,20.4/rA:39P4OOOOOO1O1O1CC3C3C3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;;;s2s10;s3s8s10;s11;s3;s6s9s13;s6;s14;s16;s4;s5;s10;s10;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2640702 0.2159716 0.1366553</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= 13203 NPrTT= 66179 LenC2= 11147 LenP2D= 33775.</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= 246 RedAO= T EigKep= 1.85D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 235 236 236 236 236 MxSgAt= 39 MxSgA2= 39.</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">-1371.59447052281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.73140574715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136935224345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.59167070406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.139735043097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.10151960049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.490151103567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.23889327451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.137373674020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.21821375079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020679523719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.25478627924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036572528446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26821485441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013428575170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26851957711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000304722707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26858444938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064872262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26858890920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004459821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26866030887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071399669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26865527954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005029329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26866188116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006601619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26866176453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000116630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26866192705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26866193410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26866193470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26866193484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.26866193483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1372.26866193</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.366505889618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.878402668493e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.314304568107e+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=      203536 IEndB=      203536 NGot=   402653184 MDV=   402527051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527051 LenY=   402466094</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652544 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= 730000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.45D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.53D+02 2.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 6.12D-01 9.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.39D-04 1.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.90D-08 1.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.48D-12 1.64D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 5.62D-16 2.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 556 with 120 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 180.01 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">222.349 -7.839 177.980 8.848 -6.197 139.696</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">356.800 -28.009 301.326 27.469 -39.208 252.891</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">PT3743.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 18:04:46 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-76.53643 -18.82325 -18.81426 -18.81158 -18.80902 -18.80009 -18.77128 -18.76786 -18.75569 -10.04268 -10.02945 -10.00381 -9.96453 -9.96130 -9.95214 -9.95208 -9.92651 -9.91574 -9.90027 -9.89045 -6.50490 -4.72143 -4.72096 -4.72088 -1.01729 -1.00597 -1.00015 -0.96528 -0.94541 -0.93983 -0.92274 -0.90203 -0.75192 -0.71714 -0.70063 -0.67444 -0.67106 -0.64134 -0.61409 -0.58964 -0.58002 -0.52649 -0.51036 -0.49993 -0.47515 -0.46776 -0.46323 -0.45240 -0.43602 -0.42817 -0.42362 -0.41764 -0.41290 -0.41196 -0.40011 -0.39926 -0.39776 -0.39378 -0.38459 -0.38099 -0.36802 -0.36295 -0.35229 -0.35195 -0.33994 -0.33782 -0.33614 -0.32772 -0.32050 -0.31371 -0.30544 -0.30179 -0.28985 -0.27895 -0.26668 -0.26530 -0.26501 -0.25442 -0.25127 -0.24258 -0.22693 -0.22632</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.08708 -0.07697 -0.05404 -0.00994 0.00437 0.02922 0.03983 0.04570 0.06057 0.07221 0.08476 0.08654 0.09764 0.09826 0.10712 0.11140 0.11825 0.12361 0.13410 0.14053 0.14936 0.15453 0.15873 0.16117 0.16306 0.16385 0.16598 0.16854 0.17578 0.17732 0.17950 0.18630 0.19017 0.19372 0.19708 0.19875 0.21069 0.21940 0.22469 0.23505 0.24495 0.24758 0.25227 0.25667 0.25960 0.26544 0.27178 0.27552 0.28406 0.29345 0.29664 0.30094 0.30845 0.30891 0.31956 0.33397 0.33880 0.34878 0.37384 0.37702 0.38195 0.39137 0.39193 0.42016 0.42427 0.43610 0.44481 0.44860 0.46146 0.46474 0.48422 0.49839 0.50458 0.51574 0.52569 0.53552 0.56104 0.56716 0.58760 0.61462 0.64376 0.66172 0.69678 0.70316 0.71211 0.73719 0.74203 0.74732 0.77311 0.77918 0.79889 0.80239 0.81071 0.81831 0.83237 0.84783 0.85774 0.86504 0.87309 0.87982 0.88524 0.89930 0.90982 0.92191 0.93234 0.94624 0.96167 0.96405 0.98215 1.00330 1.01882 1.02547 1.03648 1.06445 1.07109 1.07805 1.08294 1.08492 1.08979 1.09411 1.10074 1.11406 1.11619 1.12438 1.17396 1.20009 1.22907 1.23979 1.31732 1.34567 1.37905 1.38219 1.47269 1.54462 1.64473 1.67184 1.68893 1.72276 1.74731 1.76972 4.62119 4.64092 4.72748 6.20054 22.30576 22.42438 22.47693 22.48633 22.49307 22.51030 22.51518 22.60581 22.61628 22.64845 22.70321 41.41200 41.46294 41.48289 41.49730 41.51716 41.53985 41.54439 41.56139 166.55045</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">P O O O O O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">1.420875 -0.546095 -0.258597 -0.505111 -0.501694 -0.268384 -0.584083 -0.257463 -0.284629 -0.643858 0.486891 0.291872 -0.492074 -0.261649 0.238225 -0.260912 -0.660759 -0.665493 -0.519975 -0.477419 0.262341 0.324951 0.325573 0.232637 0.226695 0.224709 0.232004 0.249158 0.232152 0.218298 0.230585 0.247946 0.215318 0.241520 0.302731 0.241111 0.254151 0.244044 0.244408</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">P O O O O O O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">1.420875 -0.546095 -0.258597 -0.505111 -0.501694 -0.268384 -0.584083 -0.257463 -0.284629 -0.056566 0.486891 0.291872 -0.166501 0.197684 0.238225 0.195801 0.038849 0.028355 0.265386 0.265184</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">-7.18276089e-01 1.67893464e+00 -7.07154194e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22349343e+02 -7.83946561e+00 1.77980486e+02 8.84847892e+00 -6.19715453e+00 1.39695910e+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">-3.2307 -0.0004 0.0018 0.0018 4.6683 6.4691 19.4294 23.6026 37.4965</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">19.1767 23.1512 37.4476 42.5759 45.6275 58.9263 68.1060 73.7594 81.3323 90.8453 102.4807 114.0402 127.2047 137.4786 157.8104 165.1693 176.1610 186.6896 205.7514 213.4178 226.6399 237.0315 260.1377 264.5697 275.2619 314.0327 338.2641 354.2784 359.7639 385.6176 413.0936 422.7179 472.7789 493.6500 539.3409 552.9568 598.9556 647.9293 687.7107 695.2789 699.9453 709.2241 796.1778 805.3651 814.2095 827.9802 877.5554 911.7312 916.1380 945.5964 953.6866 964.3570 970.7599 1014.3490 1027.2343 1066.4748 1094.4924 1095.5793 1108.5989 1112.7271 1128.5184 1130.9904 1132.0375 1140.3002 1156.7288 1156.9272 1176.9664 1254.0186 1277.9832 1279.4111 1314.2716 1350.9134 1356.0467 1383.0397 1390.0662 1393.2061 1423.5430 1430.2062 1436.8418 1455.7566 1457.3015 1458.9182 1463.3858 1464.9803 1470.0019 1472.8382 1484.0923 1484.9190 1487.8690 1595.2701 1634.4372 1643.5317 2982.8492 2990.2318 2992.7071 2994.6262 3002.5055 3029.5951 3031.3245 3063.6199 3088.2702 3090.3234 3093.1046 3095.5975 3102.6067 3113.9582 3119.0551 3121.6147 3136.8627 3141.8980 3160.0964</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.3061 4.6320 3.3131 5.1126 3.1480 3.4260 5.5229 4.4866 4.8260 4.8175 4.0534 3.3146 2.8494 1.2914 3.6495 3.0756 1.1276 3.3947 1.9978 4.6049 1.4941 3.7260 2.1893 4.3855 3.5276 3.0857 3.6117 5.1978 5.9569 6.4404 4.9297 3.9610 4.2019 6.5746 4.4968 3.7820 7.6202 9.1446 5.3262 4.2257 5.1236 9.4614 1.9469 1.3160 1.8243 3.1219 5.7215 2.0086 1.9113 6.7032 3.2127 5.3742 4.2984 2.9344 3.8739 9.4287 2.2666 2.1933 2.5117 1.2365 2.5441 1.2517 1.2813 1.2767 1.6791 1.6788 2.6383 1.9994 1.1201 1.1200 1.4690 1.2702 1.3229 1.7759 1.2448 1.2331 1.1222 1.1142 1.1175 1.1021 1.0948 1.0513 1.0439 1.0420 1.0474 1.0543 1.0521 1.0515 1.0550 8.1235 8.5986 7.7464 1.0640 1.0293 1.0361 1.0362 1.0281 1.0593 1.0598 1.0953 1.0973 1.0975 1.1033 1.1031 1.1074 1.1062 1.1060 1.1062 1.1042 1.1053 1.0920</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0009 0.0015 0.0027 0.0055 0.0039 0.0070 0.0151 0.0144 0.0188 0.0234 0.0251 0.0254 0.0272 0.0144 0.0536 0.0494 0.0206 0.0697 0.0498 0.1236 0.0452 0.1233 0.0873 0.1809 0.1575 0.1793 0.2435 0.3844 0.4543 0.5643 0.4956 0.4170 0.5534 0.9440 0.7707 0.6813 1.6107 2.2619 1.4842 1.2036 1.4789 2.8040 0.7271 0.5029 0.7126 1.2610 2.5960 0.9837 0.9451 3.5314 1.7216 2.9447 2.3866 1.7789 2.4085 6.3184 1.5997 1.5511 1.8187 0.9020 1.9090 0.9434 0.9674 0.9781 1.3237 1.3239 2.1533 1.8525 1.0778 1.0802 1.4950 1.3658 1.4333 2.0014 1.4172 1.4102 1.3398 1.3428 1.3593 1.3761 1.3699 1.3184 1.3172 1.3176 1.3335 1.3475 1.3653 1.3661 1.3760 12.1805 13.5336 12.3284 5.5778 5.4225 5.4672 5.4749 5.4610 5.7283 5.7375 6.0568 6.1659 6.1752 6.2191 6.2280 6.2807 6.3198 6.3392 6.3508 6.4016 6.4287 6.4252</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0939 1.9466 0.8411 0.0457 0.1132 5.7237 3.1930 1.2145 2.0224 0.4199 2.1602 12.8789 2.4907 0.8904 1.1241 0.3323 0.1174 0.4303 1.8170 0.3857 12.7528 10.0765 0.7189 6.4971 5.8588 39.2934 30.5848 6.6776 37.2705 33.6627 16.3393 4.8584 23.8699 10.6268 2.7966 10.9995 9.2865 259.9858 12.6398 58.2065 13.5004 108.4236 7.0373 11.8773 16.5070 8.3708 49.9014 32.4241 39.0557 156.1899 107.9824 325.1870 8.9981 98.5209 243.3657 42.3620 177.8074 19.2559 368.2438 2.1082 405.0510 1.6933 9.3787 0.9797 29.4878 7.1914 5.2708 113.0450 3.8802 7.9694 107.1387 13.8654 8.2476 79.0287 23.7694 17.8612 4.0176 70.8357 5.7652 18.4558 13.1558 11.7640 13.4926 14.5170 8.6410 16.2681 10.8452 13.1555 16.0821 162.0770 176.0438 493.0039 81.4013 42.1195 22.0617 17.5188 35.7806 34.4805 28.0862 10.6439 39.2385 31.9507 0.3803 1.0094 4.3558 21.2925 33.6604 32.2233 9.9954 11.7514 7.3296</array>
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