<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074975</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-6.0314"
                        y3="2.1397"
                        z3="-0.0501"/>
                  <atom elementType="P" id="a2" x3="5.9658" y3="2.1514" z3="0.4008"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.1085"
                        y3="-1.4561"
                        z3="-1.7032"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.0270"
                        y3="-3.5079"
                        z3="-2.7652"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.7245"
                        y3="2.0273"
                        z3="0.8990"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.6585"
                        y3="2.3392"
                        z3="-0.5354"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.6509"
                        y3="0.6455"
                        z3="-0.0473"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-7.0734"
                        y3="2.9653"
                        z3="0.8727"/>
                  <atom elementType="O"
                        id="a9"
                        x3="6.6068"
                        y3="0.7505"
                        z3="-0.0922"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.9937"
                        y3="3.2496"
                        z3="-0.1961"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.7901"
                        y3="2.7414"
                        z3="-1.4039"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.7192"
                        y3="2.2704"
                        z3="1.8768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0099"
                        y3="-0.9025"
                        z3="-0.3408"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0694"
                        y3="-2.1740"
                        z3="0.4518"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.2812"
                        y3="-0.1120"
                        z3="-0.0067"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.2484"
                        y3="-0.0284"
                        z3="-0.3930"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.0794"
                        y3="-3.2695"
                        z3="-0.3920"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.0152"
                        y3="-2.8176"
                        z3="-1.7663"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.1028"
                        y3="-2.3725"
                        z3="1.8262"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.3758"
                        y3="0.5856"
                        z3="1.1992"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.3301"
                        y3="1.0287"
                        z3="-1.3017"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.3481"
                        y3="-0.0886"
                        z3="-0.9072"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.3171"
                        y3="-0.2874"
                        z3="0.4676"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.1415"
                        y3="-4.5752"
                        z3="0.0632"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.1678"
                        y3="-3.6801"
                        z3="2.3190"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.1895"
                        y3="-4.7750"
                        z3="1.4417"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.5324"
                        y3="1.3037"
                        z3="1.5031"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.4755"
                        y3="1.8233"
                        z3="-1.3495"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-3.5047"
                        y3="0.6296"
                        z3="-0.6033"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.4625"
                        y3="0.5073"
                        z3="0.4198"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.5968"
                        y3="1.3256"
                        z3="0.6019"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.5418"
                        y3="1.5626"
                        z3="-0.4888"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.0951"
                        y3="-1.5429"
                        z3="2.5238"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.5539"
                        y3="0.5990"
                        z3="1.9089"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.5105"
                        y3="1.2458"
                        z3="-1.9816"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.3165"
                        y3="-0.6198"
                        z3="-1.8536"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.3130"
                        y3="-1.0973"
                        z3="1.1869"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.1461"
                        y3="-5.4178"
                        z3="-0.6190"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.2025"
                        y3="-3.8505"
                        z3="3.3916"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.2385"
                        y3="-5.7839"
                        z3="1.8415"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.5970"
                        y3="1.8475"
                        z3="2.4416"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.5317"
                        y3="2.6438"
                        z3="-2.0595"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.3075"
                        y3="0.6141"
                        z3="-1.3318"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.2677"
                        y3="0.2642"
                        z3="1.1039"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.4275"
                        y3="0.4531"
                        z3="-0.6148"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.9248"
                        y3="3.2562"
                        z3="0.4820"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.3874"
                        y3="0.3932"
                        z3="0.3823"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.8418"
                        y3="3.4079"
                        z3="0.2708"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
               </bondArray>
               <formula concise="C 20 H 16 O 10 P 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.15552199999973</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/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12,22-23,25-26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,19,20,22,21,23,27,29,28,30,15,16,31,32,17,14,18,13,4,7,8,11,9,10,12,3,5,6,1,2/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23,25,26)(24,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,27.1,31.4,32.4/rA:48P4P4OO1OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1;s2;s3;s13;s13;s13;s14;s3s4s17;s14;s15;s16;s15;s16;s17;s19;s24s25;s20;s21;s22;s23;s5s27s29;s6s28s30;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s7;s8;s9;s10;/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-4344.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=000074975.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000074975</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">31 31 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 1 2 2 2 2 3 3 4 5 6 7 8 9 10 13 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">5 7 8 11 6 9 10 12 13 18 18 31 32 45 46 47 48 14 15 16 17 19 20 22 21 23 18 24 25 33 27 34 28 35 29 36 30 37 26 38 26 39 40 31 41 32 42 31 43 32 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.6191 1.6175 1.6183 1.501 1.6189 1.6175 1.6183 1.5012 1.4739 1.3662 1.2143 1.361 1.361 0.9809 0.9809 0.9809 0.981 1.5004 1.5339 1.533 1.3828 1.3891 1.3963 1.3963 1.3964 1.3964 1.4498 1.3842 1.3989 1.0839 1.3949 1.086 1.3949 1.0868 1.395 1.0857 1.3949 1.0832 1.3937 1.0842 1.4032 1.0866 1.0863 1.3948 1.0866 1.3949 1.0865 1.3948 1.0842 1.3948 1.0842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">5 5 5 7 7 8 6 6 6 9 9 10 13 1 2 1 1 2 2 3 3 3 14 14 15 13 13 17 13 13 20 13 13 21 14 14 18 3 3 4 14 14 25 15 15 27 16 16 28 15 15 29 16 16 30 17 17 26 19 19 26 24 24 25 20 20 31 21 21 32 22 22 31 23 23 32 5 5 27 6 6 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 2 2 2 2 2 2 3 5 6 7 8 9 10 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">7 8 11 8 11 11 9 10 12 10 12 12 18 31 32 45 46 47 48 14 15 16 15 16 16 17 19 19 20 22 22 21 23 23 18 24 24 4 17 17 25 33 33 27 34 34 28 35 35 29 36 36 30 37 37 26 38 38 26 39 39 25 40 40 31 41 41 32 42 42 31 43 43 32 44 44 27 29 29 28 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">104.1228 102.761 115.2629 102.925 115.6852 114.4125 104.1358 102.7617 115.2615 102.9206 115.6849 114.4061 114.3591 125.2148 125.211 118.9081 118.8847 118.9076 118.8872 99.9933 109.8446 103.745 111.4374 117.2456 113.1953 110.4503 130.1696 119.3652 120.1147 120.0961 119.7892 120.1213 120.0963 119.7823 109.3308 123.1587 127.4956 127.1487 105.7425 127.1022 118.8982 121.8191 119.276 120.1003 121.2829 118.6071 120.1059 120.9447 118.9492 120.1093 122.1205 117.7699 120.1096 123.0277 116.8611 117.519 121.762 120.7176 120.6532 119.723 119.6238 120.3974 119.9138 119.688 120.0035 119.677 120.319 120.0068 119.6743 120.3189 119.9941 117.4 122.6052 120.003 117.4176 122.5786 119.9562 120.0402 120.0035 119.9631 120.0445 119.9923</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">7 8 11 5 8 11 5 7 11 9 10 12 6 10 12 6 9 12 18 18 18 13 13 1 1 2 2 3 3 15 15 16 16 3 3 14 14 16 16 3 3 14 14 15 15 13 13 19 19 13 13 17 17 13 13 22 22 13 13 20 20 13 13 23 23 13 13 21 21 14 14 24 24 14 14 18 18 14 14 33 33 15 15 34 34 16 16 35 35 15 15 36 36 16 16 37 37 17 17 38 38 19 19 39 39 20 20 41 41 21 21 42 42 22 22 43 43 23 23 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 5 5 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">5 5 5 7 7 7 8 8 8 6 6 6 9 9 9 10 10 10 13 13 13 18 18 31 31 32 32 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 18 18 18 18 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 26 26 26 26 26 26 26 26 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">31 31 31 45 45 45 46 46 46 32 32 32 47 47 47 48 48 48 14 15 16 4 17 27 29 28 30 17 19 17 19 17 19 20 22 20 22 20 22 21 23 21 23 21 23 18 24 18 24 25 33 25 33 27 34 27 34 29 36 29 36 28 35 28 35 30 37 30 37 3 4 3 4 26 38 26 38 26 39 26 39 31 41 31 41 32 42 32 42 31 43 31 43 32 44 32 44 25 40 25 40 24 40 24 40 5 29 5 29 6 30 6 30 5 27 5 27 6 28 6 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">67.809 174.8749 -59.9931 -175.7807 77.2757 -48.2392 173.2264 -78.7952 47.5406 67.7954 174.8609 -60.0155 -175.778 77.275 -48.2282 173.2115 -78.7973 47.5309 -3.65 -120.917 117.794 -177.6701 3.2152 179.9932 0.045 179.9992 0.0635 2.6771 -175.8805 118.7495 -59.8081 -108.5525 72.89 -175.441 4.6093 74.6877 -105.262 -60.0075 120.0429 59.0177 -120.9397 168.0984 -11.8589 -59.9965 120.0461 -1.032 -179.7221 177.7033 -0.9868 179.4799 -1.4675 1.0307 -179.9167 -179.9597 1.1902 -0.0099 -178.86 179.9635 0.1581 0.0137 -179.7917 -179.9595 -0.0905 -0.002 179.867 179.9625 0.4372 0.0049 -179.5204 -1.2648 179.62 177.353 -1.7622 0.2991 179.8789 -178.1429 1.4369 -0.4442 179.5166 -179.5213 0.4395 0.007 -179.7438 178.8876 -0.8631 0.0031 179.9811 -179.8686 0.1095 -0.0147 -179.732 179.7991 0.0817 -0.0089 -179.6882 179.545 -0.1343 0.3148 179.9758 -179.2696 0.3914 -0.2383 -179.9 179.8009 0.1391 -179.9561 -0.0079 -0.207 179.7412 -179.9428 -0.007 0.0793 -179.9849 179.9599 0.0118 -0.338 179.7139 179.9457 0.0099 -0.3922 179.6721</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 138268 LenC2= 20102 LenP2D= 60369.</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= 368 RedAO= T EigKep= 4.43D-04 NBF= 368</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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 32 out of a maximum of 264</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00067 0.00156 0.00172 0.00294 0.00501 0.00570 0.00738 0.00936 0.01425 0.01600 0.01734 0.01759 0.02018 0.02066 0.02087 0.02108 0.02115 0.02120 0.02148 0.02153 0.02155 0.02157 0.02159 0.02162 0.02164 0.02171 0.02174 0.02182 0.02187 0.02209 0.02215 0.02232 0.02237 0.02276 0.02308 0.02808 0.03055 0.03190 0.04892 0.05752 0.08328 0.10478 0.12118 0.12387 0.12546 0.12849 0.13121 0.14865 0.15164 0.15380 0.15760 0.15974 0.15981 0.16000 0.16000 0.16001 0.16002 0.16006 0.16007 0.16018 0.16030 0.16065 0.16070 0.16147 0.16194 0.16632 0.20682 0.21104 0.21129 0.21543 0.21975 0.22011 0.22085 0.22466 0.22662 0.22865 0.23009 0.23865 0.23958 0.24336 0.24697 0.24964 0.25186 0.25214 0.25811 0.27416 0.27960 0.29705 0.30225 0.31605 0.34091 0.35195 0.35206 0.35215 0.35232 0.35267 0.35300 0.35359 0.35493 0.35499 0.35529 0.35680 0.35844 0.37373 0.38444 0.41206 0.42199 0.42300 0.42599 0.42770 0.43152 0.44795 0.45606 0.46226 0.46318 0.46373 0.46398 0.46475 0.46544 0.46961 0.47079 0.47526 0.47722 0.47749 0.47960 0.47983 0.48319 0.49441 0.50034 0.51140 0.51213 0.51221 0.51266 0.52697 0.54822 0.63517 0.76315 0.97300</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.10568922D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00167862 0.00000207 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000096 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="254">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000057 0.000010 0.007553 0.001679</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.114789e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 1 2 2 2 2 3 3 4 5 6 7 8 9 10 13 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">5 7 8 11 6 9 10 12 13 18 18 31 32 45 46 47 48 14 15 16 17 19 20 22 21 23 18 24 25 33 27 34 28 35 29 36 30 37 26 38 26 39 40 31 41 32 42 31 43 32 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.7225 1.7076 1.7077 1.5876 1.7236 1.7055 1.7073 1.5881 1.5232 1.4294 1.2425 1.4308 1.4292 0.991 0.991 0.991 0.991 1.5342 1.5377 1.5332 1.4092 1.4065 1.4183 1.4144 1.4197 1.4145 1.4853 1.4096 1.416 1.0948 1.4087 1.0955 1.4063 1.0947 1.4118 1.0933 1.4122 1.0943 1.4122 1.0947 1.4204 1.0955 1.0951 1.409 1.0935 1.4106 1.0933 1.411 1.0951 1.4103 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">5 5 5 7 7 8 6 6 6 9 9 10 13 1 2 1 1 2 2 3 3 3 14 14 15 13 13 17 13 13 20 13 13 21 14 14 18 3 3 4 14 14 25 15 15 27 16 16 28 15 15 29 16 16 30 17 17 26 19 19 26 24 24 25 20 20 31 21 21 32 22 22 31 23 23 32 5 5 27 6 6 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 1 1 2 2 2 2 2 2 3 5 6 7 8 9 10 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">7 8 11 8 11 11 9 10 12 10 12 12 18 31 32 45 46 47 48 14 15 16 15 16 16 17 19 19 20 22 22 21 23 23 18 24 24 4 17 17 25 33 33 27 34 34 28 35 35 29 36 36 30 37 37 26 38 38 26 39 39 25 40 40 31 41 41 32 42 42 31 43 43 32 44 44 27 29 29 28 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">100.8331 99.1646 118.4702 101.0157 117.076 117.0541 100.8048 99.1411 118.3354 101.0121 117.2567 117.0499 110.6596 123.2383 123.4579 114.6251 115.0294 114.8709 115.0887 102.5626 108.1698 106.1282 110.5908 114.8445 113.6231 109.7178 129.8838 120.3875 119.6237 121.2003 119.0604 118.7861 122.2803 118.8112 109.7376 122.0374 128.211 122.0371 107.2503 130.708 118.1688 121.3431 120.4854 120.7625 120.0263 119.2086 120.9235 119.556 119.5101 120.9516 119.5474 119.476 121.1485 120.2064 118.6445 117.802 120.2235 121.9741 121.2226 119.414 119.3631 120.3793 120.047 119.5728 118.9864 121.6677 119.3458 118.9783 121.7057 119.3141 118.6972 120.6316 120.6709 118.6045 120.7164 120.679 115.3863 123.0008 121.5233 115.3229 123.0921 121.5245</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">7 8 11 5 8 11 5 7 11 9 10 12 6 10 12 6 9 12 18 18 18 13 13 1 1 2 2 3 3 15 15 16 16 3 3 14 14 16 16 3 3 14 14 15 15 13 13 19 19 13 13 17 17 13 13 22 22 13 13 20 20 13 13 23 23 13 13 21 21 14 14 24 24 14 14 18 18 14 14 33 33 15 15 34 34 16 16 35 35 15 15 36 36 16 16 37 37 17 17 38 38 19 19 39 39 20 20 41 41 21 21 42 42 22 22 43 43 23 23 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 5 5 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">5 5 5 7 7 7 8 8 8 6 6 6 9 9 9 10 10 10 13 13 13 18 18 31 31 32 32 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 18 18 18 18 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 26 26 26 26 26 26 26 26 31 31 31 31 32 32 32 32 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">31 31 31 45 45 45 46 46 46 32 32 32 47 47 47 48 48 48 14 15 16 4 17 27 29 28 30 17 19 17 19 17 19 20 22 20 22 20 22 21 23 21 23 21 23 18 24 18 24 25 33 25 33 27 34 27 34 29 36 29 36 28 35 28 35 30 37 30 37 3 4 3 4 26 38 26 38 26 39 26 39 31 41 31 41 32 42 32 42 31 43 31 43 32 44 32 44 25 40 25 40 24 40 24 40 5 29 5 29 6 30 6 30 5 27 5 27 6 28 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">77.4 -179.4246 -51.7208 -162.6465 95.673 -32.637 80.9185 -176.0576 -47.7334 78.8132 -178.0266 -50.4307 -161.7163 96.6353 -31.7846 80.4604 -176.5515 -47.9982 -2.734 -119.6295 118.099 -178.242 2.4554 -146.0813 37.3163 -148.1397 34.6524 2.0132 -176.7677 117.1643 -61.6167 -112.6197 68.5994 -162.0571 21.8877 86.3601 -89.6951 -44.4988 139.446 71.9945 -103.9324 -175.4613 8.6118 -46.7414 137.3317 -0.6547 -179.401 178.2609 -0.4855 179.1841 -0.2234 0.5144 -178.893 -175.1184 5.4804 1.0215 -178.3797 175.9487 -5.8793 -0.1282 178.0437 -175.985 2.8368 0.0852 178.907 176.7001 -3.588 0.7741 -179.5139 -1.1095 179.6704 177.538 -1.6821 0.0752 179.8315 -178.4229 1.3333 -0.1582 -179.9348 179.2545 -0.5221 -0.6903 179.4154 178.7158 -1.1785 -0.5485 178.9497 -179.3708 0.1274 -1.0646 178.76 -179.2379 0.5868 -1.1377 178.9863 179.1459 -0.7301 0.2845 179.9372 -179.4672 0.1854 -0.2457 -179.9 179.531 -0.1233 -177.2045 -0.5472 2.6922 179.3495 -177.0856 0.1703 3.4041 -179.3401 177.813 1.4142 -2.0116 -178.4104 177.6998 0.6607 -2.4241</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.0314"
                                 y3="2.1397"
                                 z3="-0.0501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P" id="a2" x3="5.9658" y3="2.1514" z3="0.4008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.1085"
                                 y3="-1.4561"
                                 z3="-1.7032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.0270"
                                 y3="-3.5079"
                                 z3="-2.7652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.7245"
                                 y3="2.0273"
                                 z3="0.8990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.6585"
                                 y3="2.3392"
                                 z3="-0.5354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.6509"
                                 y3="0.6455"
                                 z3="-0.0473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.0734"
                                 y3="2.9653"
                                 z3="0.8727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.6068"
                                 y3="0.7505"
                                 z3="-0.0922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="6.9937"
                                 y3="3.2496"
                                 z3="-0.1961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.7901"
                                 y3="2.7414"
                                 z3="-1.4039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.7192"
                                 y3="2.2704"
                                 z3="1.8768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0099"
                                 y3="-0.9025"
                                 z3="-0.3408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.0694"
                                 y3="-2.1740"
                                 z3="0.4518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.2812"
                                 y3="-0.1120"
                                 z3="-0.0067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.2484"
                                 y3="-0.0284"
                                 z3="-0.3930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.0794"
                                 y3="-3.2695"
                                 z3="-0.3920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.0152"
                                 y3="-2.8176"
                                 z3="-1.7663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.1028"
                                 y3="-2.3725"
                                 z3="1.8262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.3758"
                                 y3="0.5856"
                                 z3="1.1992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.3301"
                                 y3="1.0287"
                                 z3="-1.3017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.3481"
                                 y3="-0.0886"
                                 z3="-0.9072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.3171"
                                 y3="-0.2874"
                                 z3="0.4676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.1415"
                                 y3="-4.5752"
                                 z3="0.0632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.1678"
                                 y3="-3.6801"
                                 z3="2.3190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.1895"
                                 y3="-4.7750"
                                 z3="1.4417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.5324"
                                 y3="1.3037"
                                 z3="1.5031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.4755"
                                 y3="1.8233"
                                 z3="-1.3495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.5047"
                                 y3="0.6296"
                                 z3="-0.6033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.4625"
                                 y3="0.5073"
                                 z3="0.4198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.5968"
                                 y3="1.3256"
                                 z3="0.6019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.5418"
                                 y3="1.5626"
                                 z3="-0.4888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.0951"
                                 y3="-1.5429"
                                 z3="2.5238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.5539"
                                 y3="0.5990"
                                 z3="1.9089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.5105"
                                 y3="1.2458"
                                 z3="-1.9816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.3165"
                                 y3="-0.6198"
                                 z3="-1.8536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.3130"
                                 y3="-1.0973"
                                 z3="1.1869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.1461"
                                 y3="-5.4178"
                                 z3="-0.6190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.2025"
                                 y3="-3.8505"
                                 z3="3.3916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.2385"
                                 y3="-5.7839"
                                 z3="1.8415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.5970"
                                 y3="1.8475"
                                 z3="2.4416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.5317"
                                 y3="2.6438"
                                 z3="-2.0595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.3075"
                                 y3="0.6141"
                                 z3="-1.3318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.2677"
                                 y3="0.2642"
                                 z3="1.1039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.4275"
                                 y3="0.4531"
                                 z3="-0.6148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.9248"
                                 y3="3.2562"
                                 z3="0.4820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.3874"
                                 y3="0.3932"
                                 z3="0.3823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.8418"
                                 y3="3.4079"
                                 z3="0.2708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a47" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 10 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.15552199999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12,22-23,25-26H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,19,20,22,21,23,27,29,28,30,15,16,31,32,17,14,18,13,4,7,8,11,9,10,12,3,5,6,1,2/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23,25,26)(24,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,27.1,31.4,32.4/rA:48P4P4OO1OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1;s2;s3;s13;s13;s13;s14;s3s4s17;s14;s15;s16;s15;s16;s17;s19;s24s25;s20;s21;s22;s23;s5s27s29;s6s28s30;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.549338 5.064452 2.899138 4.956238 6.519085 3.658261 8.088060 8.893663 5.420687 6.183131 7.324004 5.559576 2.539382 3.862825 3.130033 1.396378 4.567968 4.101184 4.781023 3.711163 0.000000 4.389378 8.709156 2.742167 4.531146 3.658780 7.424614 4.448867 5.901085 9.030977 9.945776 4.483634 8.854200 2.539768 3.469882 1.396325 3.633571 4.034391 3.691601 4.323724 2.415954 3.864343 0.000000 8.709551 4.389216 3.458579 5.130051 7.424828 3.658851 9.031082 9.946138 4.448836 5.900971 8.854537 4.483578 2.539052 2.934564 3.633660 1.396364 3.826112 4.102663 3.331150 3.864567 2.415929 4.867616 0.000000 9.121810 8.904133 3.593251 3.027766 8.244363 8.280733 8.567649 10.467531 8.377788 10.404200 9.532518 9.014551 3.697954 2.433510 4.684988 4.701780 1.384166 2.541807 2.821623 5.497868 5.888923 5.222008 4.825143 0.000000 8.826822 8.444092 4.604412 5.090844 7.650190 8.034050 8.414562 9.934189 8.179537 10.046859 9.517994 8.149971 3.849828 2.400928 4.498869 4.675206 2.743342 4.179363 1.398890 4.672563 6.052537 5.443987 4.422396 2.427041 0.000000 9.420092 9.078774 4.581953 4.398911 8.409114 8.630917 8.853813 10.629474 8.606145 10.647710 10.017451 8.966859 4.267707 2.785593 5.099450 5.197846 2.375102 3.763586 2.434618 5.589723 6.519980 5.824010 5.061038 1.393731 1.403186 0.000000 3.918460 8.611217 4.875669 6.902674 2.386176 7.545647 4.449608 4.876372 9.293868 9.870177 4.596764 8.316433 3.824956 4.468668 2.418513 4.434426 5.597058 5.831842 4.534658 1.394900 4.781363 2.789626 5.207832 6.616987 5.726695 6.660563 0.000000 8.611382 3.918341 4.190063 6.057096 7.545685 2.386294 9.293768 9.870351 4.449645 4.876351 8.316611 4.596792 3.824222 5.001240 4.434106 2.418566 5.709178 5.283490 5.772306 4.781243 1.394853 5.207505 2.789623 6.955867 7.005054 7.520250 5.786741 0.000000 2.995104 9.644401 4.134501 5.821264 2.387129 8.340574 3.194990 4.513279 10.125131 10.828048 3.213053 9.691411 3.824900 4.663432 2.418647 4.803035 5.300321 5.041068 5.284802 2.789831 4.901258 1.394952 5.990081 6.389753 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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2013 -1.8819 4.3915</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7820</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.8627 -203.1335 -214.1316</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8022 11.9620 -16.3867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">70.5132 -29.7576 -40.7557 -1.8022 11.9620 -16.3867</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.0762 -184.4006 28.9791 15.7160 92.4583 -13.6570 -10.3856 -42.0260 63.4758 -25.6660</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8555.0160 -5983.0345 -1834.6070 -99.9672 969.0128 8.0688 -203.7079 -207.6667 -216.5945 -3956.2184 -3999.3545 -1508.7954 152.9770 -59.8744 12.6407</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="-6.426098"
                                 y3="1.600722"
                                 z3="0.015553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="6.463962"
                                 y3="1.815015"
                                 z3="0.285945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.152892"
                                 y3="-1.357626"
                                 z3="-1.818544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.28307"
                                 y3="-3.455218"
                                 z3="-2.845394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.830593"
                                 y3="2.182366"
                                 z3="0.303665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.847915"
                                 y3="2.391298"
                                 z3="0.121867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.661461"
                                 y3="0.615107"
                                 z3="1.389968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.307841"
                                 y3="2.994475"
                                 z3="0.458631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.812404"
                                 y3="1.377201"
                                 z3="-1.325168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.275726"
                                 y3="3.312628"
                                 z3="0.399761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-6.753574"
                                 y3="0.958459"
                                 z3="-1.39889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="6.769999"
                                 y3="0.740053"
                                 z3="1.414193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.066316"
                                 y3="-0.806397"
                                 z3="-0.401183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.023921"
                                 y3="-2.081193"
                                 z3="0.447724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.228847"
                                 y3="0.014097"
                                 z3="-0.284084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.339285"
                                 y3="0.021092"
                                 z3="-0.187515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.054415"
                                 y3="-3.214363"
                                 z3="-0.386335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.181595"
                                 y3="-2.786634"
                                 z3="-1.80301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.186282"
                                 y3="-2.230101"
                                 z3="1.836908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.377801"
                                 y3="0.941086"
                                 z3="0.778951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.465499"
                                 y3="1.266575"
                                 z3="-0.857172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.311774"
                                 y3="-0.195873"
                                 z3="-1.169328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.426125"
                                 y3="-0.450653"
                                 z3="0.585126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.014906"
                                 y3="-4.525879"
                                 z3="0.125617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.256365"
                                 y3="-3.542082"
                                 z3="2.364874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.169284"
                                 y3="-4.68106"
                                 z3="1.520718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.591617"
                                 y3="1.630267"
                                 z3="0.96922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.647293"
                                 y3="2.022626"
                                 z3="-0.760389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.529273"
                                 y3="0.499802"
                                 z3="-1.005101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.614751"
                                 y3="0.301673"
                                 z3="0.709774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.656547"
                                 y3="1.396713"
                                 z3="0.076737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.710569"
                                 y3="1.531127"
                                 z3="0.02546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.266925"
                                 y3="-1.360613"
                                 z3="2.497279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.540448"
                                 y3="1.135673"
                                 z3="1.457972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.638713"
                                 y3="1.634781"
                                 z3="-1.473011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.19488"
                                 y3="-0.884481"
                                 z3="-2.010392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.356503"
                                 y3="-1.411392"
                                 z3="1.104383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.046367"
                                 y3="-5.38511"
                                 z3="-0.549972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.383739"
                                 y3="-3.681701"
                                 z3="3.443979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.228318"
                                 y3="-5.683408"
                                 z3="1.957706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.72578"
                                 y3="2.340978"
                                 z3="1.789319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.764608"
                                 y3="2.975066"
                                 z3="-1.284229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.357368"
                                 y3="0.348231"
                                 z3="-1.705452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.445521"
                                 y3="-0.062589"
                                 z3="1.323113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.405868"
                                 y3="-0.034167"
                                 z3="1.30992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.359232"
                                 y3="3.697249"
                                 z3="-0.238242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.581414"
                                 y3="0.761541"
                                 z3="-1.432737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.2508"
                                 y3="3.737141"
                                 z3="1.294885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a47" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 10 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.15552199999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12,22-23,25-26H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,19,20,22,21,23,27,29,28,30,15,16,31,32,17,14,18,13,4,7,8,11,9,10,12,3,5,6,1,2/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23,25,26)(24,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,27.1,31.4,32.4/rA:48P4P4OO1OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1;s2;s3;s13;s13;s13;s14;s3s4s17;s14;s15;s16;s15;s16;s17;s19;s24s25;s20;s21;s22;s23;s5s27s29;s6s28s30;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 12.894677 0.000000 7.443040 7.370490 0.000000 8.874710 8.705405 2.339073 0.000000 1.722485 11.300541 6.470737 8.237018 0.000000 11.302198 1.723552 6.313704 7.989005 9.682469 0.000000 1.707586 13.226314 7.785989 9.095732 2.643564 11.714464 0.000000 1.707728 13.823296 8.932460 10.494619 2.611569 12.175369 2.635638 0.000000 13.308096 1.705515 7.216078 8.264113 11.783920 2.642257 13.765819 14.324064 0.000000 13.813697 1.707267 8.801528 10.258266 12.159345 2.611578 14.230330 14.587155 2.633615 0.000000 1.587574 13.351989 7.296550 8.431327 2.845084 11.788141 2.811424 2.811219 13.572639 14.338707 0.000000 13.297891 1.588126 7.657476 8.821827 11.742541 2.844490 13.432062 14.289194 2.812803 2.811223 13.814780 0.000000 6.936810 6.947936 1.523240 3.610734 5.780072 5.776030 7.105764 8.340509 7.150632 8.341670 7.114846 7.115227 0.000000 7.398050 7.569626 2.385536 3.581454 6.426724 6.621491 7.225981 8.877951 7.863776 9.076368 7.611682 7.419625 1.534240 0.000000 5.442296 7.921335 2.478990 4.569720 4.244928 6.537806 5.716377 6.810907 8.222142 9.147442 5.714650 8.209305 1.537650 2.525397 0.000000 7.927020 5.450197 2.443080 4.501626 6.555895 4.245478 8.176383 9.166858 5.752245 6.813255 8.236531 5.707454 1.533245 2.584852 2.569956 0.000000 8.083539 8.174895 2.346997 2.481384 7.311914 7.393196 7.932407 9.667804 8.224006 9.765597 8.049002 7.998648 2.408042 1.409207 3.475654 3.486916 0.000000 8.137424 8.062694 1.429381 1.242524 7.365533 7.231229 8.282171 9.727687 7.844327 9.611446 7.892123 8.136030 2.428940 2.367633 3.484333 3.439970 1.485293 0.000000 7.545054 7.936889 3.773405 4.862628 6.587133 7.045696 7.086812 8.939376 8.484867 9.405786 7.985401 7.575642 2.664544 1.406545 3.259137 3.390209 2.443259 3.700550 0.000000 5.148126 7.905697 3.791316 5.934801 3.699790 6.426072 5.328852 6.283660 8.467406 8.980619 5.800193 8.174997 2.555756 3.328194 1.418288 3.027045 4.547185 4.795220 3.549003 0.000000 7.946735 5.156757 3.087653 5.257993 6.467378 3.696520 8.457040 9.038167 5.368487 6.286887 8.242666 5.794312 2.542213 3.889560 3.025992 1.419718 4.721404 4.355631 4.713088 3.296543 0.000000 4.643206 9.120035 2.801023 4.490628 3.764330 7.721515 5.111503 6.147296 9.260101 10.329171 4.595081 9.488369 2.572567 3.376916 1.414382 3.786986 3.914487 3.651094 4.206336 2.441470 4.062510 0.000000 9.104637 4.639708 3.430425 5.038707 7.724763 3.762494 9.185197 10.326422 5.121495 6.141276 9.496778 4.579778 2.582258 2.946229 3.785543 1.414475 3.769196 4.024664 3.399716 4.055165 2.439652 5.058727 0.000000 8.868525 9.066884 3.720988 3.172067 8.259727 8.455435 8.497353 10.481103 9.141296 10.708439 8.821096 8.684780 3.757482 2.465831 4.717297 4.754664 1.409601 2.604456 2.868533 5.672040 6.058878 5.069659 4.772552 0.000000 8.368593 8.842128 4.737122 5.238838 7.611928 8.141851 7.697916 9.802227 9.369271 10.372131 8.754114 8.283131 3.903738 2.421506 4.539725 4.664439 2.788034 4.258376 1.415963 4.885853 6.039004 5.283219 4.463204 2.457729 0.000000 8.992999 9.366088 4.722254 4.557438 8.385442 8.783354 8.379429 10.535694 9.671895 10.981064 9.147741 8.806444 4.331539 2.816337 5.140475 5.225330 2.416214 3.841762 2.471328 5.798212 6.610691 5.651860 5.050527 1.412169 1.420370 0.000000 3.951405 9.083199 4.922546 6.976909 2.400165 7.526208 4.215592 4.936045 9.683174 10.025920 4.835408 9.414368 3.857453 4.543122 2.457625 4.402212 5.684140 5.906351 4.630438 1.408730 4.464097 2.826038 5.445685 6.726756 5.844180 6.782676 0.000000 9.116278 3.962938 4.332185 6.320093 7.554899 2.399381 9.657020 10.076467 4.252493 4.942919 9.482428 4.834305 3.846276 5.043436 4.391527 2.458701 5.855680 5.504153 5.732433 4.443048 1.406278 5.448056 2.824258 7.124271 7.011738 7.620758 5.530973 0.000000 3.262723 10.161758 4.203578 5.793342 2.497464 8.661702 3.944649 4.758517 10.383763 11.253161 3.280481 10.582329 3.872871 4.589088 2.459214 4.959885 5.198145 5.020743 5.167685 2.829559 5.055449 1.411820 6.236902 6.235925 6.197215 6.671628 2.460711 6.366227 0.000000 10.148307 3.253896 4.596752 6.152524 8.661741 2.496569 10.303467 11.252434 3.939890 4.750231 10.600943 3.262510 3.879876 4.357368 4.952867 2.462032 5.122496 5.257213 4.704059 5.033807 2.829424 6.237169 1.412219 6.068024 5.700820 6.309055 6.352281 2.461510 7.349635 0.000000 2.777729 10.131310 5.068560 6.899323 1.430780 8.562541 3.371200 4.003827 10.562417 11.103588 3.458485 10.532466 4.352219 5.042761 2.817011 5.188497 5.936977 5.980399 5.319278 2.427629 5.208116 2.428461 6.377313 6.952772 6.417827 7.154398 1.408954 6.389910 1.411036 7.380489 0.000000 10.136911 2.780219 4.939869 6.697252 8.570470 1.429246 10.501428 11.123596 3.386631 4.003023 10.576153 3.451736 4.350474 5.212828 5.176391 2.819318 6.004724 5.868562 5.710835 5.177587 2.426802 6.377983 2.427030 7.111717 6.851778 7.475314 6.373230 1.410562 7.385188 1.410327 7.368521 0.000000 7.270755 7.763984 4.336194 5.764895 6.179943 6.773552 6.783781 8.526275 8.498448 9.117584 7.914218 7.423218 2.969728 2.186084 3.248245 3.420107 3.443091 4.552712 1.094807 3.079693 4.599538 4.356837 3.425912 3.963232 2.185509 3.462452 4.084668 5.527329 5.135243 4.585387 4.995138 5.503863 0.000000 6.077641 7.134207 4.175262 6.346134 4.564355 5.691768 6.143486 7.088825 7.865661 8.182390 6.840761 7.321274 2.756130 3.411104 2.183251 2.735564 4.762157 5.151683 3.405505 1.095488 3.066080 3.437051 3.475463 5.839909 4.773318 5.828901 2.165824 3.983654 3.924810 4.303607 3.418483 4.503290 2.717796 0.000000 7.220010 6.087688 3.051215 5.283749 5.776654 4.564355 7.907523 8.290218 6.180830 7.097351 7.423531 6.835872 2.726866 4.235182 2.743709 2.178828 5.003645 4.457215 5.154949 3.101431 1.094718 3.485526 3.432172 6.398169 6.506184 7.035987 4.049635 2.166252 4.345022 3.924096 4.572489 3.419424 5.055270 3.198466 0.000000 5.308851 9.356068 2.402646 3.666899 4.659120 8.054702 5.810469 6.876390 9.312137 10.635645 4.955003 9.733240 2.776448 3.491063 2.172741 4.078390 3.622877 3.051037 4.543884 3.432310 4.399470 1.093268 5.317764 4.751274 5.473905 5.566488 3.919114 5.784499 2.169667 6.523656 3.420004 6.697327 4.925729 4.341396 3.829453 0.000000 9.348394 5.286848 3.660914 4.906841 8.075308 4.651121 9.247266 10.640874 5.790856 6.856501 9.740436 4.919720 2.806725 2.558565 4.100560 2.180767 3.282157 3.882583 2.769953 4.425504 3.437019 5.332923 1.094301 4.035046 3.599410 4.152549 5.809807 3.918471 6.537962 2.161827 6.715526 3.414087 2.970709 3.873615 4.344299 5.540267 0.000000 9.540151 9.681223 4.223891 3.008234 9.043237 9.163992 9.206570 11.194601 9.597345 11.349726 9.338134 9.304987 4.581174 3.451985 5.554125 5.570460 2.176921 2.887987 3.963004 6.619294 6.808320 5.733465 5.594691 1.094738 3.461896 2.197715 7.647380 7.853893 6.901053 6.830800 7.752255 7.848046 5.057713 6.848124 7.105051 5.235617 4.885084 0.000000 8.727440 9.331563 5.777841 6.328676 8.001461 8.676863 7.879805 10.071089 10.006084 10.809963 9.249826 8.651468 4.822365 3.415939 5.317104 5.465093 3.883515 5.352723 2.174582 5.427771 6.812123 6.095156 5.148597 3.443864 1.095530 2.177990 6.262281 7.707348 6.868309 6.271449 6.916638 7.458097 2.509450 5.213049 7.313493 6.391779 4.258748 4.363283 0.000000 9.759252 10.188608 5.754805 5.319409 9.262138 9.712843 9.021028 11.299227 10.497677 11.818059 9.897480 9.514867 5.425533 3.911237 6.203890 6.292906 3.416233 4.764695 3.455675 6.826031 7.687316 6.650728 6.025925 2.177605 2.179874 1.095055 7.749331 8.662571 7.609640 7.221337 8.088196 8.443809 4.356511 6.844489 8.128804 6.530151 5.065528 2.540252 2.497998 0.000000 4.169722 9.326743 5.914651 8.008097 2.581194 7.755242 4.315981 4.815918 10.079972 10.144215 5.319695 9.637089 4.743423 5.353085 3.457482 5.080797 6.582155 6.902902 5.229348 2.190339 5.071989 3.919261 5.982091 7.567725 6.406221 7.477756 1.093467 5.955860 3.441557 6.747334 2.165848 6.722622 4.499883 2.517584 4.739337 5.012309 6.354449 8.535193 6.670511 8.405739 0.000000 9.383354 4.182868 5.087118 7.067095 7.799799 2.580321 10.078269 10.222141 4.351954 4.827003 9.730141 5.321646 4.728637 6.028376 5.071026 3.458366 6.816186 6.335478 6.748557 5.055031 2.188379 5.986461 3.917220 8.122657 8.057012 8.665548 5.964533 1.093304 6.768883 3.441776 6.750901 2.166816 6.502930 4.671876 2.520205 6.326132 5.011291 8.821594 8.751034 9.717866 6.324012 0.000000 2.968205 11.100374 4.823399 6.107319 2.761259 9.604710 3.868035 4.515657 11.223511 12.188045 2.491619 11.563044 4.754289 5.414520 3.452474 5.904490 5.822024 5.517162 6.049303 3.924482 5.955561 2.183559 7.204217 6.779877 6.965652 7.296710 3.451865 7.263747 1.095083 8.330076 2.183269 8.335881 6.108585 5.019581 5.164307 2.507772 7.487824 7.321148 7.651583 8.176090 4.341261 7.602647 0.000000 11.075577 2.945373 5.474831 6.797968 9.598197 2.761607 11.127838 12.175158 3.832561 4.500526 11.570288 2.460839 4.764858 4.981664 5.898085 3.455098 5.669012 5.947615 5.139620 5.934185 3.924392 7.203545 2.184760 6.422645 5.941369 6.531902 7.246537 3.452929 8.326716 1.095011 8.326255 2.182656 5.026995 5.129708 5.019079 7.475472 2.496218 7.154734 6.396702 7.337648 7.577733 4.341779 9.318359 0.000000 2.303952 14.029974 8.286959 9.385626 3.543672 12.547890 0.991012 3.147535 14.529105 15.085709 2.957778 14.197375 7.704398 7.708880 6.379559 8.872601 8.285333 8.650780 7.564539 6.129489 9.224389 5.667681 9.867465 8.729511 8.033292 8.602685 5.105236 10.468171 4.546695 11.042056 4.198281 11.299343 7.357566 6.965948 8.674409 6.237139 9.861180 9.360961 8.195670 9.157007 5.270138 10.918959 4.304887 11.851430 0.000000 2.308804 13.960597 9.191361 10.787019 2.997090 12.282085 3.554933 0.991041 14.401364 14.653906 3.035604 14.529649 8.686088 9.363104 7.151876 9.443563 10.136787 10.067438 9.533673 6.663980 9.174264 6.442061 10.660030 11.031380 10.470665 11.179684 5.334841 10.159111 5.047804 11.526360 4.370532 11.282824 9.130490 7.478945 8.351380 7.127643 11.058769 11.723025 10.801165 11.986194 5.236349 10.203321 4.730731 12.487049 4.040104 0.000000 14.107168 2.304859 7.734511 8.546490 12.613158 3.541881 14.520627 15.174096 0.990952 3.155874 14.336381 2.960384 7.745917 8.334171 8.916209 6.408044 8.576625 8.214863 8.943021 9.229916 6.163665 9.942898 5.667292 9.385594 9.714618 9.920591 10.488787 5.136919 11.121994 4.531694 11.356660 4.207380 9.030227 8.629068 6.997519 9.930711 6.201477 9.764094 10.342554 10.678221 10.913960 5.303148 11.949047 4.255318 15.256931 15.273117 0.000000 13.901745 2.309035 9.275256 10.836106 12.221288 2.993513 14.258581 14.601537 3.553335 0.990999 14.529280 3.037752 8.668171 9.353729 9.394605 7.138105 10.145830 10.105951 9.550495 9.084980 6.648665 10.629382 6.427975 11.065043 10.511398 11.223847 10.070657 5.325034 11.488266 5.036432 11.221930 4.360180 9.162371 8.215703 7.469997 11.022936 7.106182 11.769571 10.860203 12.046712 10.085925 5.230535 12.459386 4.723170 15.134097 14.690306 4.050114 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1779891 0.0512171 0.0440377</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= 331 332 333 334 334 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 138268 LenC2= 19855 LenP2D= 59429.</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= 368 RedAO= T EigKep= 5.14D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 327 327 328 329 329 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2203.35641764387</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2203.07987999076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.276537653110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2203.84220453384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.762324543085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2202.30246087812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.539743655720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.28187801790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.979417139776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.36633373005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084455712148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37446815882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008134428778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37555128053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001083121704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37577346092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222180390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37579431543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020854512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37613497670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000340661269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37613435515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000621548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37613616812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001812965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37613653358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000365465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37613660595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37613661109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37613661170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37613661176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.37613661176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-2204.37613661</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.198362368366e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.217139737309e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.275521381770e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2330518946.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      430070 IEndB=      430070 NGot=  4160749568 MDV=  1855352143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1855352143 LenY=  1855216278</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  67896 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.91923794e-02 -7.40413975e-01 1.72776058e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">15 15 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005631908 0.005942159 0.009215371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005852424 0.008841332 -0.007486213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010741034 0.036739080 -0.039982954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001339182 -0.017551434 -0.048798451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003882895 0.016830599 0.049506449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003286339 0.031995807 -0.040944900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015239282 -0.055973926 0.003537663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024151761 0.026293271 0.039655059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015938864 -0.051535544 -0.021345268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023596244 0.038164913 -0.028362245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011146784 0.033848175 -0.081924577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011517558 0.004680915 0.088708261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001092990 0.006282790 -0.002771372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003897846 0.005245482 0.022040986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014993413 -0.010404029 -0.012399696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013798514 -0.014852232 0.015525864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001183314 -0.007569062 0.000677923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001528940 -0.007682742 0.030041093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002265950 0.007035925 0.011107602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001778596 0.002708223 0.004290359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002918818 0.005139076 -0.004543289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005463438 -0.001573693 -0.005023808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005902973 0.001226257 0.002476710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000301161 -0.012852406 0.000586385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098051 -0.001915671 0.007116941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587767 -0.010581258 0.006845176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001636384 0.007958856 0.013317374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000118332 0.010995222 -0.010006417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002262274 -0.007246745 -0.009136650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000961295 -0.009345432 0.006687331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021042159 -0.017123308 -0.012659699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020606270 -0.021062503 0.007023587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001130994 0.006003276 0.004314981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005294056 0.000624413 0.002835264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004429296 -0.000368270 -0.002457922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005020490 -0.003094090 -0.003270671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004227320 -0.006496744 0.002742110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000107396 -0.003424986 -0.006881092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002568 -0.000742762 0.005889102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000298841 -0.005672921 0.002630438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002708927 0.003426044 0.003838112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002703838 0.004396235 -0.002631951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005785292 0.002272257 -0.003121475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005999663 0.001279765 0.003543658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000829110 -0.004081436 -0.002484046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000024005 0.004140724 -0.000717976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001008445 -0.004589983 0.000846431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066508 0.003670383 0.001950438</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.088708261</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017988008</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">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">-2204.46099803843</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46106898222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070943788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46110818987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039207657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46107663852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031551352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46111129688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034658357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46111243693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001140051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46111267395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46111268102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46111268161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46111268199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46111268200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-2204.46111268</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.195325499474e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.199183245793e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.187796216967e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2330518946.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      430070 IEndB=      430070 NGot=  4160749568 MDV=  1855352143</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1855352143 LenY=  1855216278</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  67896 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                     <array dataType="xsd:string" dictRef="x:label" size="368">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="368">-76.555833 -76.554838 -18.828862 -18.827883 -18.823078 -18.823048 -18.822811 -18.822246 -18.807149 -18.777473 -18.776554 -18.764899 -10.032445 -10.002391 -9.991443 -9.989644 -9.946982 -9.940891 -9.937841 -9.936998 -9.936242 -9.936135 -9.935255 -9.934062 -9.927264 -9.926831 -9.925696 -9.924801 -9.924530 -9.924437 -9.923613 -9.922966 -6.523872 -6.522908 -4.740245 -4.740054 -4.739881 -4.739286 -4.739092 -4.738906 -1.022836 -1.022013 -1.005560 -0.974473 -0.973458 -0.967451 -0.966921 -0.943754 -0.909861 -0.909042 -0.814815 -0.804021 -0.795975 -0.745663 -0.719483 -0.705492 -0.701967 -0.698702 -0.695138 -0.658023 -0.632920 -0.617393 -0.598035 -0.581834 -0.579099 -0.568603 -0.559292 -0.544999 -0.526946 -0.520779 -0.520329 -0.512315 -0.511389 -0.480762 -0.478143 -0.463039 -0.447260 -0.440232 -0.437553 -0.431373 -0.425996 -0.419167 -0.417132 -0.412924 -0.409257 -0.398542 -0.396609 -0.393987 -0.390317 -0.388284 -0.382361 -0.376031 -0.374017 -0.361538 -0.360006 -0.355323 -0.346967 -0.345594 -0.344534 -0.337162 -0.334606 -0.329854 -0.328056 -0.325232 -0.321091 -0.319364 -0.313347 -0.311391 -0.309228 -0.306937 -0.305315 -0.271209 -0.270260 -0.267576 -0.267302 -0.262586 -0.255940 -0.252660 -0.249015 -0.244251 -0.235889 -0.228339 -0.222861 -0.097241 -0.088257 -0.087732 -0.071145 -0.063214 -0.059237 -0.051048 -0.047971 -0.008012 -0.007851 -0.007633 -0.006356 -0.005858 0.033493 0.034410 0.041509 0.054637 0.054824 0.066205 0.070256 0.072042 0.078974 0.085688 0.089722 0.092482 0.097063 0.106086 0.119998 0.122425 0.123988 0.127529 0.130982 0.134475 0.138876 0.147625 0.155478 0.161143 0.166160 0.169837 0.180266 0.181615 0.185734 0.189698 0.205094 0.209392 0.216043 0.230403 0.235102 0.241407 0.247028 0.251064 0.256945 0.265341 0.266021 0.272948 0.283085 0.289098 0.294956 0.297974 0.299582 0.300532 0.302746 0.306180 0.315136 0.321998 0.328283 0.330783 0.336444 0.339858 0.344184 0.345213 0.348968 0.352422 0.357860 0.362004 0.365793 0.369245 0.373919 0.378531 0.383271 0.386008 0.389271 0.399856 0.403705 0.408201 0.411951 0.414702 0.416574 0.418233 0.427051 0.429146 0.434908 0.436146 0.443289 0.446561 0.450475 0.453485 0.468036 0.473533 0.476767 0.484949 0.491112 0.494715 0.503329 0.515034 0.526731 0.535020 0.548337 0.551108 0.562290 0.568188 0.574869 0.579007 0.587877 0.595557 0.598128 0.603830 0.606233 0.608454 0.609058 0.612749 0.615655 0.625722 0.628892 0.630818 0.643712 0.645311 0.656441 0.661570 0.664721 0.670345 0.680915 0.687226 0.713925 0.721427 0.722686 0.724962 0.736167 0.738098 0.742569 0.748024 0.755785 0.777462 0.789905 0.793770 0.799533 0.803701 0.811272 0.821461 0.825166 0.829932 0.846609 0.856563 0.857682 0.866330 0.869266 0.888671 0.905554 0.910864 0.912696 0.920739 0.930245 0.934317 0.938815 0.943361 0.948922 0.955564 0.960537 0.971915 0.993629 1.001660 1.027236 1.037280 1.046102 1.050603 1.053789 1.079374 1.089932 1.117148 1.120983 1.146505 1.159717 1.183144 1.208496 1.237693 1.255889 1.279963 1.285043 1.301513 1.342206 1.345241 1.371873 1.395904 1.418248 1.464717 1.475811 1.478163 1.502492 1.505728 1.577193 1.589152 1.699859 1.732266 1.732958 1.824011 4.570331 4.571454 4.612837 4.613921 4.644018 4.644630 6.111653 6.113874 22.239197 22.352752 22.365947 22.477284 22.525536 22.536449 22.554730 22.560398 22.564514 22.564870 22.627825 22.637167 22.658819 22.690213 22.701524 22.708232 22.733115 22.759540 22.775374 22.795583 41.358651 41.358921 41.425783 41.426000 41.456408 41.457677 41.528909 41.529950 41.539709 41.575355 166.449818 166.452373</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="368">106.133903 106.133894 29.116094 29.116124 29.117317 29.117398 29.117425 29.117443 29.115224 29.118724 29.118699 29.116823 15.955510 15.957131 15.957349 15.957406 15.951312 15.951178 15.955811 15.954509 15.954126 15.953869 15.953942 15.956047 15.954156 15.953884 15.954138 15.953683 15.953773 15.954231 15.953958 15.954060 15.610979 15.610929 14.678438 14.678775 14.674701 14.678411 14.678742 14.674633 2.513025 2.512751 2.435118 2.700362 2.700530 2.757374 2.756785 2.684833 2.869874 2.870457 1.601703 1.538264 1.566315 1.714459 1.691034 1.656299 1.768102 1.630398 1.720805 1.989561 2.180895 2.129236 1.623113 1.499933 1.507989 1.676045 1.774089 1.799800 1.453276 2.044981 2.048654 1.543730 1.616631 1.427526 1.522083 1.525435 1.859685 1.534505 2.117560 1.945318 1.809019 1.551526 1.280024 1.330952 1.380881 1.447921 1.276458 1.444684 1.634253 1.746360 2.078537 2.158743 2.011319 1.662056 1.758626 2.076006 1.752055 1.625999 1.497529 1.623984 1.856520 1.964214 1.602840 2.127794 1.999577 2.058770 2.137072 2.169038 1.980941 2.113505 1.970268 2.326167 2.325685 2.312154 2.329308 2.139444 1.269158 1.529660 1.167042 1.180961 2.179986 1.701310 1.751120 1.776632 3.254558 3.237390 1.497244 1.485254 1.740462 1.527930 1.648147 2.693333 2.210508 2.613074 2.357962 2.544729 2.135890 2.132531 2.270318 1.837200 1.876648 1.802453 1.998832 1.812120 1.578868 1.934886 1.786349 1.752284 1.720429 1.457095 1.427640 1.484609 1.772624 1.968254 2.098678 1.547798 1.415507 1.650365 1.436477 1.714228 1.971416 1.573883 1.539744 1.649362 1.159116 1.401773 1.571392 1.145402 1.231604 1.508766 1.569661 1.438839 1.708736 1.573294 1.415585 1.730694 1.687626 1.703421 1.463849 1.711684 1.881329 1.688575 1.600042 1.480818 1.622101 1.685885 1.498039 1.587189 1.816831 1.879162 1.674003 1.750264 1.784658 1.982156 1.961288 2.022818 1.732674 1.780845 1.632195 1.930802 1.928705 2.007160 1.829931 2.228427 2.280679 2.161353 2.275477 2.101216 2.161002 2.111368 2.021537 1.978887 2.013382 2.117811 2.393173 2.440065 2.235017 1.946214 2.165510 2.307448 2.079625 2.456450 2.137167 2.212388 2.236288 2.032621 2.111903 2.080997 1.922156 2.477836 2.043983 2.065647 2.234043 2.352895 2.602504 2.454195 2.618142 2.636360 2.804881 2.910889 2.535751 2.558290 2.479593 2.691188 2.617703 2.402729 2.263964 2.273950 2.363255 2.136837 2.401893 2.409594 2.401087 2.262263 2.457351 2.468151 2.764765 2.666137 2.661573 2.311130 2.547114 2.604466 2.551021 2.389383 2.421990 2.691554 2.745543 2.790974 2.809320 2.688158 3.035068 2.963119 2.646401 2.661930 2.572826 2.870924 2.924748 2.699637 2.689248 2.687285 2.665682 2.704981 2.740604 2.686322 2.749344 2.690305 2.720393 2.685943 2.745670 2.738746 2.927461 2.870517 2.926167 3.082816 3.084306 3.041147 3.050026 3.084864 3.005335 3.130238 3.085410 2.918555 2.831574 2.957441 2.902948 2.592880 2.650896 2.809930 3.090073 2.843532 3.026572 2.913245 4.546662 4.445100 3.455245 3.294383 3.017040 3.002394 4.334398 4.417488 3.353452 3.445663 4.965414 4.896915 5.133700 5.352528 5.353002 5.480169 11.469491 11.468933 11.483396 11.483993 11.504088 11.503366 25.381431 25.381834 57.409213 57.405097 57.406334 57.404766 57.408268 57.405337 57.403741 57.405156 57.407334 57.404844 57.404430 57.398279 57.399225 57.397673 57.398290 57.399121 57.393942 57.387229 57.384358 57.394975 105.857921 105.857923 105.852324 105.852256 105.848814 105.848773 105.843316 105.843241 105.844616 105.839207 431.330210 431.333225</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.195325499474D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT32372.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 12:09:34 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="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">P P O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">1.330934 1.331725 -0.252595 -0.197130 -0.531356 -0.528865 -0.665364 -0.664201 -0.664027 -0.663023 -0.573448 -0.576584 -0.127493 0.309096 0.465689 0.533072 0.020272 0.099382 -0.370287 -0.370616 -0.358602 -0.411562 -0.436117 -0.379013 -0.252249 -0.219806 -0.388914 -0.373578 -0.361938 -0.389158 0.434152 0.434937 0.250553 0.242673 0.266120 0.282230 0.260665 0.276143 0.240088 0.241552 0.262403 0.263666 0.281946 0.278427 0.410488 0.415070 0.409800 0.414843</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.09724 -0.08826 -0.08773 -0.07115 -0.06321 -0.05924 -0.05105 -0.04797 -0.00801 -0.00785 -0.00763 -0.00636 -0.00586 0.03349 0.03441 0.04151 0.05464 0.05482 0.06620 0.07026 0.07204 0.07897 0.08569 0.08972 0.09248 0.09706 0.10609 0.12000 0.12243 0.12399 0.12753 0.13098 0.13447 0.13888 0.14762 0.15548 0.16114 0.16616 0.16984 0.18027 0.18161 0.18573 0.18970 0.20509 0.20939 0.21604 0.23040 0.23510 0.24141 0.24703 0.25106 0.25695 0.26534 0.26602 0.27295 0.28308 0.28910 0.29496 0.29797 0.29958 0.30053 0.30275 0.30618 0.31514 0.32200 0.32828 0.33078 0.33644 0.33986 0.34418 0.34521 0.34897 0.35242 0.35786 0.36200 0.36579 0.36924 0.37392 0.37853 0.38327 0.38601 0.38927 0.39986 0.40370 0.40820 0.41195 0.41470 0.41657 0.41823 0.42705 0.42915 0.43491 0.43615 0.44329 0.44656 0.45048 0.45349 0.46804 0.47353 0.47677 0.48495 0.49111 0.49471 0.50333 0.51503 0.52673 0.53502 0.54834 0.55111 0.56229 0.56819 0.57487 0.57901 0.58788 0.59556 0.59813 0.60383 0.60623 0.60845 0.60906 0.61275 0.61566 0.62572 0.62889 0.63082 0.64371 0.64531 0.65644 0.66157 0.66472 0.67035 0.68091 0.68723 0.71392 0.72143 0.72269 0.72496 0.73617 0.73810 0.74257 0.74802 0.75579 0.77746 0.78991 0.79377 0.79953 0.80370 0.81127 0.82146 0.82517 0.82993 0.84661 0.85656 0.85768 0.86633 0.86927 0.88867 0.90555 0.91086 0.91270 0.92074 0.93024 0.93432 0.93882 0.94336 0.94892 0.95556 0.96054 0.97191 0.99363 1.00166 1.02724 1.03728 1.04610 1.05060 1.05379 1.07937 1.08993 1.11715 1.12098 1.14651 1.15972 1.18314 1.20850 1.23769 1.25589 1.27996 1.28504 1.30151 1.34221 1.34524 1.37187 1.39590 1.41825 1.46472 1.47581 1.47816 1.50249 1.50573 1.57719 1.58915 1.69986 1.73227 1.73296 1.82401 4.57033 4.57145 4.61284 4.61392 4.64402 4.64463 6.11165 6.11387 22.23920 22.35275 22.36595 22.47728 22.52554 22.53645 22.55473 22.56040 22.56451 22.56487 22.62782 22.63717 22.65882 22.69021 22.70152 22.70823 22.73311 22.75954 22.77537 22.79558 41.35865 41.35892 41.42578 41.42600 41.45641 41.45768 41.52891 41.52995 41.53971 41.57535 166.44982 166.45237</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="368">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        z3="-2.84539369"/>
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                        id="a5"
                        x3="-4.8305929"
                        y3="2.18236617"
                        z3="0.30366532"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.84791474"
                        y3="2.39129802"
                        z3="0.12186749"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.66146092"
                        y3="0.61510688"
                        z3="1.38996783"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-7.3078407"
                        y3="2.99447497"
                        z3="0.45863057"/>
                  <atom elementType="O"
                        id="a9"
                        x3="6.81240362"
                        y3="1.37720054"
                        z3="-1.32516841"/>
                  <atom elementType="O"
                        id="a10"
                        x3="7.27572585"
                        y3="3.31262805"
                        z3="0.39976122"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-6.75357414"
                        y3="0.95845947"
                        z3="-1.39889038"/>
                  <atom elementType="O"
                        id="a12"
                        x3="6.76999855"
                        y3="0.74005303"
                        z3="1.41419338"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.0663162"
                        y3="-0.80639655"
                        z3="-0.40118314"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.02392088"
                        y3="-2.08119323"
                        z3="0.44772376"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.22884653"
                        y3="0.01409707"
                        z3="-0.2840843"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.33928454"
                        y3="0.02109156"
                        z3="-0.18751539"/>
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                        id="a17"
                        x3="0.05441469"
                        y3="-3.21436297"
                        z3="-0.38633485"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.18159509"
                        y3="-2.78663392"
                        z3="-1.80301017"/>
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                        id="a19"
                        x3="-0.18628243"
                        y3="-2.23010134"
                        z3="1.8369083"/>
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                        id="a20"
                        x3="-1.37780082"
                        y3="0.94108628"
                        z3="0.77895116"/>
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                        id="a21"
                        x3="1.46549857"
                        y3="1.26657523"
                        z3="-0.85717189"/>
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                        id="a22"
                        x3="-2.31177437"
                        y3="-0.19587304"
                        z3="-1.16932838"/>
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                        id="a23"
                        x3="2.42612525"
                        y3="-0.45065286"
                        z3="0.58512623"/>
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                        id="a24"
                        x3="-0.01490649"
                        y3="-4.52587943"
                        z3="0.12561724"/>
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                        id="a25"
                        x3="-0.256365"
                        y3="-3.54208176"
                        z3="2.36487366"/>
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                        id="a26"
                        x3="-0.169284"
                        y3="-4.68105979"
                        z3="1.52071828"/>
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                        id="a27"
                        x3="-2.5916165"
                        y3="1.63026722"
                        z3="0.96922042"/>
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                        y3="2.02262578"
                        z3="-0.76038855"/>
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                        x3="-3.52927276"
                        y3="0.49980186"
                        z3="-1.0051011"/>
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                        id="a30"
                        x3="3.61475101"
                        y3="0.30167321"
                        z3="0.70977431"/>
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                        id="a31"
                        x3="-3.65654701"
                        y3="1.39671302"
                        z3="0.07673716"/>
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                        id="a32"
                        x3="3.71056936"
                        y3="1.53112659"
                        z3="0.0254601"/>
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                        x3="-0.5404477"
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                        y3="1.63478087"
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                        y3="-1.41139247"
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                        id="a38"
                        x3="0.04636715"
                        y3="-5.38511016"
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                        id="a39"
                        x3="-0.38373867"
                        y3="-3.68170143"
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                        id="a40"
                        x3="-0.22831772"
                        y3="-5.6834082"
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                        id="a41"
                        x3="-2.72578009"
                        y3="2.34097768"
                        z3="1.7893188"/>
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                        id="a42"
                        x3="2.76460797"
                        y3="2.97506641"
                        z3="-1.2842286"/>
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                        id="a43"
                        x3="-4.35736781"
                        y3="0.3482305"
                        z3="-1.7054523"/>
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                        id="a44"
                        x3="4.4455206"
                        y3="-0.06258938"
                        z3="1.32311255"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.40586759"
                        y3="-0.03416703"
                        z3="1.30992028"/>
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                        id="a46"
                        x3="-7.35923171"
                        y3="3.69724865"
                        z3="-0.23824175"/>
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                        id="a47"
                        x3="7.58141445"
                        y3="0.76154115"
                        z3="-1.43273738"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.25079988"
                        y3="3.73714088"
                        z3="1.2948845"/>
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.15552199999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12,22-23,25-26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,19,20,22,21,23,27,29,28,30,15,16,31,32,17,14,18,13,4,7,8,11,9,10,12,3,5,6,1,2/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23,25,26)(24,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,27.1,31.4,32.4/rA:48P4P4OO1OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1;s2;s3;s13;s13;s13;s14;s3s4s17;s14;s15;s16;s15;s16;s17;s19;s24s25;s20;s21;s22;s23;s5s27s29;s6s28s30;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s7;s8;s9;s10;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074975</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H16O10P2)]</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>
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                        id="a1"
                        x3="-6.4261"
                        y3="1.60072"
                        z3="0.01555"/>
                  <atom elementType="P"
                        id="a2"
                        x3="6.46396"
                        y3="1.81502"
                        z3="0.28595"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.15289"
                        y3="-1.35763"
                        z3="-1.81854"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.28307"
                        y3="-3.45522"
                        z3="-2.84539"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.83059"
                        y3="2.18237"
                        z3="0.30367"/>
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                        id="a6"
                        x3="4.84792"
                        y3="2.3913"
                        z3="0.12187"/>
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                        id="a7"
                        x3="-6.66146"
                        y3="0.61511"
                        z3="1.38997"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-7.30784"
                        y3="2.99448"
                        z3="0.45863"/>
                  <atom elementType="O"
                        id="a9"
                        x3="6.8124"
                        y3="1.3772"
                        z3="-1.32517"/>
                  <atom elementType="O"
                        id="a10"
                        x3="7.27573"
                        y3="3.31263"
                        z3="0.39976"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-6.75357"
                        y3="0.95846"
                        z3="-1.39889"/>
                  <atom elementType="O"
                        id="a12"
                        x3="6.7700"
                        y3="0.74005"
                        z3="1.41419"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.06632"
                        y3="-0.8064"
                        z3="-0.40118"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.02392"
                        y3="-2.08119"
                        z3="0.44772"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.22885"
                        y3="0.0141"
                        z3="-0.28408"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.33929"
                        y3="0.02109"
                        z3="-0.18752"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.05442"
                        y3="-3.21436"
                        z3="-0.38634"/>
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                        id="a18"
                        x3="0.1816"
                        y3="-2.78663"
                        z3="-1.80301"/>
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                        id="a19"
                        x3="-0.18628"
                        y3="-2.2301"
                        z3="1.83691"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.3778"
                        y3="0.94109"
                        z3="0.77895"/>
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                        id="a21"
                        x3="1.4655"
                        y3="1.26658"
                        z3="-0.85717"/>
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                        id="a22"
                        x3="-2.31177"
                        y3="-0.19587"
                        z3="-1.16933"/>
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                        id="a23"
                        x3="2.42613"
                        y3="-0.45065"
                        z3="0.58513"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.01491"
                        y3="-4.52588"
                        z3="0.12562"/>
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                        id="a25"
                        x3="-0.25637"
                        y3="-3.54208"
                        z3="2.36487"/>
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                        id="a26"
                        x3="-0.16928"
                        y3="-4.68106"
                        z3="1.52072"/>
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                        id="a27"
                        x3="-2.59162"
                        y3="1.63027"
                        z3="0.96922"/>
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                        id="a28"
                        x3="2.64729"
                        y3="2.02263"
                        z3="-0.76039"/>
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                        id="a29"
                        x3="-3.52927"
                        y3="0.4998"
                        z3="-1.0051"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.61475"
                        y3="0.30167"
                        z3="0.70977"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.65655"
                        y3="1.39671"
                        z3="0.07674"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.71057"
                        y3="1.53113"
                        z3="0.02546"/>
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                        id="a33"
                        x3="-0.26693"
                        y3="-1.36061"
                        z3="2.49728"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.54045"
                        y3="1.13567"
                        z3="1.45797"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.63871"
                        y3="1.63478"
                        z3="-1.47301"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.19488"
                        y3="-0.88448"
                        z3="-2.01039"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.3565"
                        y3="-1.41139"
                        z3="1.10438"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.04637"
                        y3="-5.38511"
                        z3="-0.54997"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.38374"
                        y3="-3.6817"
                        z3="3.44398"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.22832"
                        y3="-5.68341"
                        z3="1.95771"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.72578"
                        y3="2.34098"
                        z3="1.78932"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.76461"
                        y3="2.97507"
                        z3="-1.28423"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.35737"
                        y3="0.34823"
                        z3="-1.70545"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.44552"
                        y3="-0.06259"
                        z3="1.32311"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.40587"
                        y3="-0.03417"
                        z3="1.30992"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.35923"
                        y3="3.69725"
                        z3="-0.23824"/>
                  <atom elementType="H"
                        id="a47"
                        x3="7.58141"
                        y3="0.76154"
                        z3="-1.43274"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.2508"
                        y3="3.73714"
                        z3="1.29489"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
               </bondArray>
               <formula concise="C 20 H 16 O 10 P 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.15552199999973</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/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12,22-23,25-26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,19,20,22,21,23,27,29,28,30,15,16,31,32,17,14,18,13,4,7,8,11,9,10,12,3,5,6,1,2/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23,25,26)(24,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,27.1,31.4,32.4/rA:48P4P4OO1OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1;s2;s3;s13;s13;s13;s14;s3s4s17;s14;s15;s16;s15;s16;s17;s19;s24s25;s20;s21;s22;s23;s5s27s29;s6s28s30;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s7;s8;s9;s10;/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-1076.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=000074975-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000074975</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">31 31 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000111 0.000025 0.071080 0.014886</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">-2.138353e-06</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">3404.2496485880</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">856</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">123</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">123</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-6.426098"
                                 y3="1.600722"
                                 z3="0.015553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="6.463962"
                                 y3="1.815015"
                                 z3="0.285945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.152892"
                                 y3="-1.357626"
                                 z3="-1.818544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.28307"
                                 y3="-3.455218"
                                 z3="-2.845394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.830593"
                                 y3="2.182366"
                                 z3="0.303665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.847915"
                                 y3="2.391298"
                                 z3="0.121867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.661461"
                                 y3="0.615107"
                                 z3="1.389968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.307841"
                                 y3="2.994475"
                                 z3="0.458631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.812404"
                                 y3="1.377201"
                                 z3="-1.325168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.275726"
                                 y3="3.312628"
                                 z3="0.399761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-6.753574"
                                 y3="0.958459"
                                 z3="-1.39889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="6.769999"
                                 y3="0.740053"
                                 z3="1.414193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.066316"
                                 y3="-0.806397"
                                 z3="-0.401183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.023921"
                                 y3="-2.081193"
                                 z3="0.447724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.228847"
                                 y3="0.014097"
                                 z3="-0.284084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.339285"
                                 y3="0.021092"
                                 z3="-0.187515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.054415"
                                 y3="-3.214363"
                                 z3="-0.386335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.181595"
                                 y3="-2.786634"
                                 z3="-1.80301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.186282"
                                 y3="-2.230101"
                                 z3="1.836908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.377801"
                                 y3="0.941086"
                                 z3="0.778951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.465499"
                                 y3="1.266575"
                                 z3="-0.857172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.311774"
                                 y3="-0.195873"
                                 z3="-1.169328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.426125"
                                 y3="-0.450653"
                                 z3="0.585126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.014906"
                                 y3="-4.525879"
                                 z3="0.125617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.256365"
                                 y3="-3.542082"
                                 z3="2.364874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.169284"
                                 y3="-4.68106"
                                 z3="1.520718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.591617"
                                 y3="1.630267"
                                 z3="0.96922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.647293"
                                 y3="2.022626"
                                 z3="-0.760389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.529273"
                                 y3="0.499802"
                                 z3="-1.005101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.614751"
                                 y3="0.301673"
                                 z3="0.709774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.656547"
                                 y3="1.396713"
                                 z3="0.076737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.710569"
                                 y3="1.531127"
                                 z3="0.02546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.266925"
                                 y3="-1.360613"
                                 z3="2.497279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.540448"
                                 y3="1.135673"
                                 z3="1.457972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.638713"
                                 y3="1.634781"
                                 z3="-1.473011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.19488"
                                 y3="-0.884481"
                                 z3="-2.010392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.356503"
                                 y3="-1.411392"
                                 z3="1.104383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.046367"
                                 y3="-5.38511"
                                 z3="-0.549972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.383739"
                                 y3="-3.681701"
                                 z3="3.443979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.228318"
                                 y3="-5.683408"
                                 z3="1.957706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.72578"
                                 y3="2.340978"
                                 z3="1.789319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.764608"
                                 y3="2.975066"
                                 z3="-1.284229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.357368"
                                 y3="0.348231"
                                 z3="-1.705452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.445521"
                                 y3="-0.062589"
                                 z3="1.323113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.405868"
                                 y3="-0.034167"
                                 z3="1.30992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.359232"
                                 y3="3.697249"
                                 z3="-0.238242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.581414"
                                 y3="0.761541"
                                 z3="-1.432737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.2508"
                                 y3="3.737141"
                                 z3="1.294885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a47" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 10 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.15552199999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12,22-23,25-26H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,19,20,22,21,23,27,29,28,30,15,16,31,32,17,14,18,13,4,7,8,11,9,10,12,3,5,6,1,2/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23,25,26)(24,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,27.1,31.4,32.4/rA:48P4P4OO1OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1;s2;s3;s13;s13;s13;s14;s3s4s17;s14;s15;s16;s15;s16;s17;s19;s24s25;s20;s21;s22;s23;s5s27s29;s6s28s30;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 12.894676 0.000000 7.443040 7.370490 0.000000 8.874710 8.705404 2.339072 0.000000 1.722485 11.300541 6.470737 8.237019 0.000000 11.302198 1.723552 6.313705 7.989005 9.682470 0.000000 1.707586 13.226314 7.785989 9.095732 2.643564 11.714464 0.000000 1.707728 13.823296 8.932460 10.494620 2.611569 12.175370 2.635638 0.000000 13.308096 1.705514 7.216079 8.264113 11.783920 2.642257 13.765820 14.324065 0.000000 13.813697 1.707267 8.801529 10.258265 12.159346 2.611578 14.230331 14.587156 2.633614 0.000000 1.587574 13.351989 7.296549 8.431327 2.845083 11.788141 2.811424 2.811220 13.572639 14.338707 0.000000 13.297892 1.588126 7.657477 8.821827 11.742541 2.844490 13.432063 14.289195 2.812802 2.811223 13.814781 0.000000 6.936810 6.947936 1.523240 3.610734 5.780072 5.776030 7.105764 8.340510 7.150633 8.341671 7.114846 7.115228 0.000000 7.398050 7.569626 2.385536 3.581454 6.426724 6.621491 7.225981 8.877951 7.863776 9.076368 7.611682 7.419625 1.534239 0.000000 5.442295 7.921335 2.478991 4.569721 4.244928 6.537807 5.716376 6.810906 8.222142 9.147443 5.714650 8.209305 1.537651 2.525397 0.000000 7.927020 5.450196 2.443082 4.501627 6.555895 4.245477 8.176383 9.166859 5.752245 6.813254 8.236532 5.707454 1.533246 2.584852 2.569957 0.000000 8.083539 8.174894 2.346997 2.481384 7.311914 7.393196 7.932407 9.667805 8.224006 9.765597 8.049002 7.998648 2.408041 1.409207 3.475654 3.486917 0.000000 8.137424 8.062694 1.429381 1.242524 7.365533 7.231229 8.282172 9.727687 7.844328 9.611446 7.892123 8.136030 2.428939 2.367633 3.484333 3.439970 1.485293 0.000000 7.545054 7.936888 3.773404 4.862628 6.587133 7.045696 7.086812 8.939376 8.484866 9.405785 7.985401 7.575642 2.664543 1.406544 3.259137 3.390208 2.443259 3.700549 0.000000 5.148126 7.905698 3.791316 5.934801 3.699790 6.426073 5.328852 6.283660 8.467406 8.980619 5.800192 8.174998 2.555756 3.328194 1.418287 3.027045 4.547185 4.795220 3.549002 0.000000 7.946736 5.156756 3.087654 5.257993 6.467379 3.696520 8.457040 9.038167 5.368487 6.286887 8.242667 5.794311 2.542214 3.889560 3.025993 1.419718 4.721403 4.355631 4.713087 3.296543 0.000000 4.643206 9.120035 2.801023 4.490628 3.764330 7.721514 5.111503 6.147297 9.260101 10.329171 4.595081 9.488369 2.572566 3.376916 1.414382 3.786986 3.914487 3.651094 4.206335 2.441469 4.062510 0.000000 9.104636 4.639708 3.430425 5.038706 7.724763 3.762494 9.185196 10.326423 5.121496 6.141276 9.496778 4.579779 2.582258 2.946229 3.785543 1.414475 3.769196 4.024663 3.399715 4.055164 2.439651 5.058726 0.000000 8.868525 9.066883 3.720987 3.172067 8.259727 8.455435 8.497353 10.481103 9.141296 10.708439 8.821096 8.684780 3.757481 2.465831 4.717297 4.754664 1.409601 2.604455 2.868533 5.672040 6.058877 5.069658 4.772551 0.000000 8.368593 8.842128 4.737122 5.238838 7.611928 8.141852 7.697916 9.802227 9.369272 10.372132 8.754114 8.283131 3.903738 2.421506 4.539726 4.664440 2.788034 4.258376 1.415964 4.885854 6.039005 5.283219 4.463204 2.457729 0.000000 8.992999 9.366088 4.722254 4.557439 8.385442 8.783355 8.379430 10.535695 9.671895 10.981064 9.147741 8.806444 4.331538 2.816337 5.140475 5.225330 2.416214 3.841762 2.471329 5.798212 6.610691 5.651859 5.050527 1.412169 1.420371 0.000000 3.951405 9.083199 4.922546 6.976909 2.400165 7.526208 4.215591 4.936044 9.683175 10.025920 4.835407 9.414369 3.857453 4.543122 2.457625 4.402212 5.684141 5.906351 4.630438 1.408731 4.464098 2.826037 5.445686 6.726755 5.844181 6.782676 0.000000 9.116277 3.962938 4.332186 6.320093 7.554900 2.399382 9.657021 10.076467 4.252493 4.942919 9.482428 4.834305 3.846276 5.043436 4.391528 2.458700 5.855680 5.504154 5.732433 4.443048 1.406278 5.448056 2.824258 7.124270 7.011738 7.620759 5.530974 0.000000 3.262722 10.161758 4.203578 5.793343 2.497463 8.661703 3.944649 4.758517 10.383764 11.253161 3.280481 10.582330 3.872871 4.589088 2.459214 4.959886 5.198145 5.020743 5.167686 2.829559 5.055450 1.411821 6.236902 6.235926 6.197216 6.671628 2.460710 6.366227 0.000000 10.148306 3.253896 4.596752 6.152524 8.661742 2.496570 10.303467 11.252434 3.939890 4.750231 10.600943 3.262510 3.879876 4.357368 4.952867 2.462031 5.122495 5.257213 4.704058 5.033807 2.829424 6.237169 1.412219 6.068023 5.700820 6.309055 6.352281 2.461510 7.349635 0.000000 2.777729 10.131310 5.068560 6.899324 1.430780 8.562541 3.371200 4.003827 10.562417 11.103588 3.458485 10.532467 4.352219 5.042760 2.817010 5.188497 5.936977 5.980399 5.319278 2.427629 5.208116 2.428461 6.377313 6.952772 6.417827 7.154398 1.408953 6.389910 1.411036 7.380489 0.000000 10.136911 2.780219 4.939869 6.697252 8.570470 1.429246 10.501428 11.123596 3.386631 4.003023 10.576153 3.451737 4.350474 5.212828 5.176391 2.819318 6.004724 5.868562 5.710834 5.177587 2.426802 6.377983 2.427030 7.111717 6.851779 7.475314 6.373230 1.410562 7.385188 1.410328 7.368521 0.000000 7.270755 7.763984 4.336195 5.764895 6.179944 6.773552 6.783782 8.526276 8.498448 9.117585 7.914218 7.423218 2.969728 2.186084 3.248246 3.420108 3.443091 4.552713 1.094807 3.079694 4.599538 4.356838 3.425912 3.963231 2.185509 3.462452 4.084669 5.527330 5.135243 4.585387 4.995138 5.503863 0.000000 6.077641 7.134207 4.175263 6.346134 4.564355 5.691768 6.143485 7.088825 7.865662 8.182391 6.840760 7.321275 2.756131 3.411104 2.183251 2.735565 4.762157 5.151683 3.405504 1.095488 3.066081 3.437050 3.475463 5.839909 4.773318 5.828901 2.165825 3.983655 3.924810 4.303607 3.418483 4.503290 2.717796 0.000000 7.220010 6.087687 3.051215 5.283749 5.776654 4.564355 7.907523 8.290219 6.180830 7.097351 7.423531 6.835873 2.726867 4.235182 2.743710 2.178828 5.003645 4.457215 5.154948 3.101431 1.094718 3.485526 3.432172 6.398169 6.506184 7.035987 4.049635 2.166252 4.345023 3.924096 4.572489 3.419424 5.055271 3.198467 0.000000 5.308850 9.356067 2.402645 3.666900 4.659119 8.054702 5.810470 6.876390 9.312137 10.635645 4.955003 9.733239 2.776447 3.491062 2.172741 4.078390 3.622877 3.051037 4.543883 3.432309 4.399470 1.093268 5.317763 4.751274 5.473905 5.566488 3.919113 5.784498 2.169667 6.523655 3.420004 6.697327 4.925729 4.341396 3.829453 0.000000 9.348394 5.286848 3.660914 4.906841 8.075308 4.651121 9.247266 10.640874 5.790857 6.856501 9.740435 4.919720 2.806725 2.558565 4.100560 2.180767 3.282157 3.882583 2.769952 4.425504 3.437018 5.332922 1.094301 4.035046 3.599411 4.152549 5.809806 3.918471 6.537962 2.161827 6.715525 3.414087 2.970709 3.873615 4.344299 5.540266 0.000000 9.540150 9.681223 4.223890 3.008234 9.043237 9.163992 9.206570 11.194601 9.597345 11.349726 9.338133 9.304988 4.581173 3.451986 5.554125 5.570461 2.176921 2.887987 3.963004 6.619294 6.808320 5.733464 5.594690 1.094739 3.461896 2.197714 7.647380 7.853894 6.901053 6.830800 7.752255 7.848046 5.057714 6.848124 7.105051 5.235616 4.885085 0.000000 8.727439 9.331563 5.777841 6.328676 8.001460 8.676863 7.879804 10.071088 10.006084 10.809963 9.249825 8.651468 4.822364 3.415939 5.317103 5.465093 3.883515 5.352723 2.174582 5.427771 6.812123 6.095155 5.148597 3.443864 1.095530 2.177990 6.262281 7.707348 6.868309 6.271449 6.916638 7.458097 2.509449 5.213048 7.313493 6.391779 4.258748 4.363283 0.000000 9.759251 10.188609 5.754805 5.319410 9.262137 9.712843 9.021028 11.299227 10.497677 11.818060 9.897479 9.514867 5.425532 3.911237 6.203889 6.292907 3.416233 4.764694 3.455675 6.826031 7.687315 6.650727 6.025925 2.177606 2.179874 1.095055 7.749331 8.662571 7.609640 7.221337 8.088196 8.443810 4.356511 6.844489 8.128804 6.530151 5.065529 2.540252 2.497998 0.000000 4.169722 9.326743 5.914651 8.008098 2.581194 7.755242 4.315982 4.815919 10.079973 10.144215 5.319695 9.637090 4.743424 5.353085 3.457482 5.080797 6.582155 6.902902 5.229348 2.190340 5.071989 3.919261 5.982091 7.567725 6.406221 7.477756 1.093468 5.955860 3.441557 6.747334 2.165849 6.722622 4.499883 2.517584 4.739338 5.012309 6.354449 8.535193 6.670511 8.405739 0.000000 9.383354 4.182868 5.087118 7.067094 7.799799 2.580322 10.078269 10.222141 4.351954 4.827003 9.730141 5.321646 4.728637 6.028375 5.071027 3.458365 6.816186 6.335478 6.748556 5.055031 2.188379 5.986461 3.917220 8.122656 8.057012 8.665548 5.964534 1.093304 6.768883 3.441776 6.750901 2.166815 6.502931 4.671876 2.520205 6.326131 5.011290 8.821593 8.751033 9.717866 6.324012 0.000000 2.968204 11.100374 4.823400 6.107320 2.761258 9.604710 3.868035 4.515656 11.223511 12.188045 2.491618 11.563045 4.754289 5.414520 3.452474 5.904490 5.822025 5.517162 6.049303 3.924481 5.955562 2.183560 7.204217 6.779877 6.965652 7.296711 3.451864 7.263747 1.095083 8.330076 2.183269 8.335881 6.108586 5.019581 5.164307 2.507772 7.487824 7.321148 7.651583 8.176090 4.341261 7.602646 0.000000 11.075577 2.945372 5.474833 6.797969 9.598197 2.761607 11.127839 12.175159 3.832561 4.500525 11.570288 2.460839 4.764859 4.981664 5.898086 3.455098 5.669013 5.947616 5.139620 5.934185 3.924392 7.203545 2.184761 6.422645 5.941369 6.531902 7.246538 3.452930 8.326716 1.095012 8.326255 2.182656 5.026995 5.129708 5.019080 7.475472 2.496219 7.154735 6.396702 7.337648 7.577733 4.341779 9.318360 0.000000 2.303953 14.029974 8.286959 9.385627 3.543672 12.547890 0.991013 3.147535 14.529106 15.085709 2.957777 14.197376 7.704398 7.708881 6.379558 8.872602 8.285333 8.650780 7.564540 6.129489 9.224390 5.667681 9.867465 8.729511 8.033293 8.602686 5.105236 10.468172 4.546695 11.042056 4.198281 11.299343 7.357567 6.965948 8.674409 6.237139 9.861181 9.360961 8.195670 9.157007 5.270139 10.918959 4.304887 11.851430 0.000000 2.308804 13.960597 9.191361 10.787020 2.997090 12.282086 3.554933 0.991042 14.401364 14.653907 3.035605 14.529650 8.686089 9.363105 7.151876 9.443564 10.136788 10.067438 9.533674 6.663980 9.174264 6.442061 10.660030 11.031380 10.470666 11.179685 5.334841 10.159111 5.047804 11.526360 4.370532 11.282824 9.130491 7.478946 8.351380 7.127643 11.058769 11.723025 10.801165 11.986194 5.236349 10.203322 4.730731 12.487049 4.040105 0.000000 14.107167 2.304859 7.734511 8.546489 12.613158 3.541881 14.520627 15.174096 0.990951 3.155874 14.336380 2.960383 7.745917 8.334170 8.916209 6.408043 8.576624 8.214863 8.943020 9.229915 6.163664 9.942897 5.667291 9.385593 9.714618 9.920591 10.488786 5.136919 11.121994 4.531694 11.356660 4.207379 9.030226 8.629068 6.997519 9.930710 6.201476 9.764094 10.342554 10.678220 10.913960 5.303147 11.949047 4.255317 15.256931 15.273117 0.000000 13.901745 2.309035 9.275257 10.836106 12.221289 2.993513 14.258581 14.601538 3.553334 0.990999 14.529280 3.037753 8.668171 9.353730 9.394606 7.138105 10.145830 10.105951 9.550495 9.084980 6.648666 10.629382 6.427975 11.065043 10.511398 11.223848 10.070658 5.325034 11.488267 5.036432 11.221930 4.360180 9.162371 8.215703 7.469997 11.022936 7.106182 11.769572 10.860203 12.046712 10.085925 5.230536 12.459386 4.723170 15.134097 14.690306 4.050114 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H16O10P2</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="-6.410775"
                                 y3="-1.61038"
                                 z3="-0.018262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="6.481733"
                                 y3="-1.498908"
                                 z3="-0.226788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.081482"
                                 y3="1.542658"
                                 z3="1.800473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.153042"
                                 y3="3.658158"
                                 z3="2.795861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.79955"
                                 y3="-2.155301"
                                 z3="-0.290235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.880123"
                                 y3="-2.113801"
                                 z3="-0.061303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.664425"
                                 y3="-0.651972"
                                 z3="-1.408573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-7.254481"
                                 y3="-3.032764"
                                 z3="-0.444078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="6.810944"
                                 y3="-1.028048"
                                 z3="1.379042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.331988"
                                 y3="-2.976812"
                                 z3="-0.314109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-6.7615"
                                 y3="-0.955422"
                                 z3="1.38474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="6.765808"
                                 y3="-0.433626"
                                 z3="-1.369864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.015986"
                                 y3="0.968058"
                                 z3="0.391287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.102555"
                                 y3="2.227166"
                                 z3="-0.477324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.257231"
                                 y3="0.113025"
                                 z3="0.280805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.310688"
                                 y3="0.170273"
                                 z3="0.196024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.057265"
                                 y3="3.374432"
                                 z3="0.339739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.073797"
                                 y3="2.971535"
                                 z3="1.763323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.261809"
                                 y3="2.35088"
                                 z3="-1.869337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.377246"
                                 y3="-0.833416"
                                 z3="-0.768664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.46533"
                                 y3="-1.061321"
                                 z3="0.885126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.349515"
                                 y3="0.308565"
                                 z3="1.157822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.388937"
                                 y3="0.657947"
                                 z3="-0.578761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.157495"
                                 y3="4.675867"
                                 z3="-0.192424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.362734"
                                 y3="3.652518"
                                 z3="-2.417523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.3089"
                                 y3="4.805966"
                                 z3="-1.590412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.572133"
                                 y3="-1.556217"
                                 z3="-0.953935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.666489"
                                 y3="-1.788267"
                                 z3="0.805231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.548046"
                                 y3="-0.420429"
                                 z3="0.998671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.596968"
                                 y3="-0.065521"
                                 z3="-0.686542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-3.647062"
                                 y3="-1.336534"
                                 z3="-0.069958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.720743"
                                 y3="-1.281649"
                                 z3="0.016832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.316988"
                                 y3="1.469742"
                                 z3="-2.516758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.531863"
                                 y3="-1.016748"
                                 z3="-1.440833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.645179"
                                 y3="-1.441217"
                                 z3="1.502734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.254374"
                                 y3="1.012558"
                                 z3="1.98883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.29739"
                                 y3="1.608642"
                                 z3="-1.11289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.121494"
                                 y3="5.546486"
                                 z3="0.470282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.488305"
                                 y3="3.772524"
                                 z3="-3.499195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.39133"
                                 y3="5.799764"
                                 z3="-2.042868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.684076"
                                 y3="-2.282429"
                                 z3="-1.763724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.805478"
                                 y3="-2.729377"
                                 z3="1.344034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.383181"
                                 y3="-0.279535"
                                 z3="1.692864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.42119"
                                 y3="0.310572"
                                 z3="-1.301573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.425538"
                                 y3="-0.020819"
                                 z3="-1.341799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.291363"
                                 y3="-3.726021"
                                 z3="0.263169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.563458"
                                 y3="-0.391363"
                                 z3="1.480721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.322314"
                                 y3="-3.41529"
                                 z3="-1.202772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a47" order="S"/>
                           <bond atomRefs2="a10 a48" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a27" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a43" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 16 O 10 P 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">462.15552199999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12,22-23,25-26H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,19,20,22,21,23,27,29,28,30,15,16,31,32,17,14,18,13,4,7,8,11,9,10,12,3,5,6,1,2/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23,25,26)(24,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,27.1,31.4,32.4/rA:48P4P4OO1OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1;s2;s3;s13;s13;s13;s14;s3s4s17;s14;s15;s16;s15;s16;s17;s19;s24s25;s20;s21;s22;s23;s5s27s29;s6s28s30;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1779891 0.0512171 0.0440377</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= 27028 NPrTT= 138268 LenC2= 19855 LenP2D= 59429.</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= 368 RedAO= T EigKep= 5.14D-04 NBF= 368</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368</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= 327 327 329 329 330 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2203.43775620504</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2202.84380239673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.593953808312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2203.58387852027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.740076123539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2202.27675547079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.307123049478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.40937613611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.132620665325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.39489600361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014480132508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.34681456128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048081442324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.45784803275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111033471471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46094289446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003094861703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46110050544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157610986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46111904690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018541454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46111288913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006157769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46108735325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025535874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46112466662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037313363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46112632151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001654899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46112672108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000399561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46112674525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46112674661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46112674698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46112674714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2204.46112674709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000049</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">-2204.46112675</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.195325388217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.199183220471e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.187796041160e+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=      429934 IEndB=      429934 NGot=   939524096 MDV=   939246595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939246595 LenY=   939110730</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523244 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= 610000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 3.01D-14 1.00D-09 XBig12= 5.70D+02 8.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 3.01D-14 1.00D-09 XBig12= 2.02D+02 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 9.82D-01 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 1.02D-03 3.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 3.53D-07 3.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 2.97D-11 3.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 7.02D-15 6.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 745 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 300.08 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">352.667 0.264 301.265 -12.141 -0.383 246.293</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">510.958 5.419 584.445 -46.791 23.214 572.643</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">PT10496.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 12:53:30 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-76.55584 -76.55483 -18.82887 -18.82788 -18.82308 -18.82304 -18.82281 -18.82224 -18.80715 -18.77748 -18.77655 -18.76490 -10.03245 -10.00239 -9.99145 -9.98965 -9.94699 -9.94090 -9.93784 -9.93700 -9.93625 -9.93614 -9.93526 -9.93407 -9.92726 -9.92683 -9.92570 -9.92481 -9.92453 -9.92444 -9.92361 -9.92296 -6.52388 -6.52290 -4.74025 -4.74006 -4.73989 -4.73928 -4.73909 -4.73890 -1.02284 -1.02201 -1.00556 -0.97448 -0.97346 -0.96745 -0.96692 -0.94376 -0.90986 -0.90904 -0.81482 -0.80402 -0.79598 -0.74566 -0.71948 -0.70549 -0.70197 -0.69870 -0.69514 -0.65802 -0.63292 -0.61739 -0.59804 -0.58184 -0.57910 -0.56861 -0.55929 -0.54500 -0.52695 -0.52078 -0.52032 -0.51232 -0.51139 -0.48076 -0.47814 -0.46304 -0.44726 -0.44023 -0.43755 -0.43137 -0.42600 -0.41917 -0.41713 -0.41293 -0.40926 -0.39854 -0.39661 -0.39399 -0.39032 -0.38829 -0.38236 -0.37603 -0.37402 -0.36154 -0.36001 -0.35532 -0.34697 -0.34559 -0.34454 -0.33716 -0.33461 -0.32986 -0.32806 -0.32523 -0.32109 -0.31936 -0.31335 -0.31139 -0.30923 -0.30694 -0.30531 -0.27121 -0.27025 -0.26758 -0.26730 -0.26259 -0.25594 -0.25266 -0.24902 -0.24425 -0.23589 -0.22834 -0.22286</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="245">-0.09725 -0.08826 -0.08772 -0.07115 -0.06321 -0.05924 -0.05105 -0.04797 -0.00802 -0.00786 -0.00763 -0.00637 -0.00584 0.03349 0.03441 0.04150 0.05465 0.05481 0.06620 0.07025 0.07204 0.07897 0.08569 0.08972 0.09248 0.09706 0.10609 0.11999 0.12243 0.12399 0.12753 0.13098 0.13447 0.13888 0.14763 0.15548 0.16114 0.16616 0.16983 0.18027 0.18161 0.18573 0.18970 0.20510 0.20938 0.21604 0.23041 0.23509 0.24140 0.24702 0.25106 0.25694 0.26533 0.26600 0.27295 0.28307 0.28910 0.29495 0.29797 0.29958 0.30053 0.30275 0.30617 0.31513 0.32200 0.32828 0.33078 0.33644 0.33985 0.34419 0.34521 0.34896 0.35241 0.35785 0.36201 0.36579 0.36923 0.37392 0.37852 0.38326 0.38601 0.38923 0.39985 0.40371 0.40820 0.41194 0.41470 0.41656 0.41823 0.42704 0.42914 0.43489 0.43614 0.44329 0.44655 0.45046 0.45348 0.46803 0.47353 0.47677 0.48495 0.49110 0.49471 0.50333 0.51502 0.52673 0.53502 0.54833 0.55111 0.56230 0.56818 0.57487 0.57900 0.58787 0.59555 0.59813 0.60382 0.60623 0.60846 0.60905 0.61275 0.61565 0.62571 0.62889 0.63083 0.64371 0.64531 0.65645 0.66156 0.66472 0.67035 0.68092 0.68723 0.71392 0.72143 0.72268 0.72496 0.73616 0.73810 0.74256 0.74802 0.75579 0.77745 0.78990 0.79377 0.79953 0.80369 0.81127 0.82146 0.82516 0.82993 0.84660 0.85656 0.85768 0.86633 0.86925 0.88867 0.90556 0.91087 0.91270 0.92074 0.93024 0.93432 0.93882 0.94336 0.94892 0.95557 0.96053 0.97192 0.99363 1.00166 1.02723 1.03728 1.04610 1.05061 1.05378 1.07937 1.08993 1.11715 1.12098 1.14651 1.15972 1.18314 1.20850 1.23769 1.25589 1.27996 1.28504 1.30151 1.34221 1.34524 1.37187 1.39590 1.41825 1.46471 1.47581 1.47816 1.50249 1.50573 1.57720 1.58916 1.69987 1.73224 1.73296 1.82401 4.57033 4.57145 4.61284 4.61393 4.64402 4.64463 6.11165 6.11387 22.23919 22.35275 22.36594 22.47728 22.52553 22.53645 22.55473 22.56039 22.56451 22.56487 22.62782 22.63716 22.65882 22.69021 22.70152 22.70823 22.73311 22.75954 22.77537 22.79558 41.35865 41.35892 41.42579 41.42600 41.45640 41.45768 41.52890 41.52995 41.53971 41.57535 166.44982 166.45237</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">P P O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">1.335939 1.337413 -0.258382 -0.196633 -0.539895 -0.538344 -0.643544 -0.642042 -0.639806 -0.640735 -0.583769 -0.587156 -0.082967 0.267203 0.419604 0.452706 0.075487 0.070634 -0.362222 -0.370548 -0.319129 -0.371251 -0.374243 -0.370294 -0.229142 -0.218995 -0.386674 -0.390157 -0.338612 -0.367712 0.357868 0.361826 0.252817 0.256793 0.263893 0.274336 0.254227 0.270854 0.236333 0.238675 0.263322 0.264758 0.290632 0.290323 0.404716 0.403244 0.405904 0.402743</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">P P O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">1.335939 1.337413 -0.258382 -0.196633 -0.539895 -0.538344 -0.238828 -0.238798 -0.233902 -0.237991 -0.583769 -0.587156 -0.082967 0.267203 0.419604 0.452706 0.075487 0.070634 -0.109405 -0.113754 -0.055236 -0.096915 -0.120016 -0.099441 0.007191 0.019679 -0.123351 -0.125399 -0.047980 -0.077389 0.357868 0.361826</array>
                     </list>
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                  <bond atomRefs2="a9 a47" order="S"/>
                  <bond atomRefs2="a10 a48" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a43" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">462.15552199999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H16O10P2/c21-19-17-3-1-2-4-18(17)20(28-19,13-5-9-15(10-6-13)29-31(22,23)24)14-7-11-16(12-8-14)30-32(25,26)27/h1-12,22-23,25-26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,25,24,19,20,22,21,23,27,29,28,30,15,16,31,32,17,14,18,13,4,7,8,11,9,10,12,3,5,6,1,2/E:(5,6,7,8)(9,10,11,12)(13,14)(15,16)(22,23,25,26)(24,27)(29,30)(31,32)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,27.1,31.4,32.4/rA:48P4P4OO1OOOOOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s1;s2;s3;s13;s13;s13;s14;s3s4s17;s14;s15;s16;s15;s16;s17;s19;s24s25;s20;s21;s22;s23;s5s27s29;s6s28s30;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
