<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000099408</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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="0.3045"
                        y3="0.1015"
                        z3="-0.3770"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.7381"
                        y3="0.3207"
                        z3="-1.7842"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4410"
                        y3="-0.3218"
                        z3="-0.2734"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.8255"
                        y3="-1.5357"
                        z3="-1.1083"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.8888"
                        y3="-0.7258"
                        z3="1.1232"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.1291"
                        y3="-2.0428"
                        z3="-0.4998"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.2213"
                        y3="-1.4223"
                        z3="0.8934"/>
                  <atom elementType="C" id="a8" x3="0.4861" y3="1.5226" z3="0.6661"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1402"
                        y3="-1.2313"
                        z3="0.4388"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3027"
                        y3="2.7582"
                        z3="0.2275"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6678"
                        y3="-1.1433"
                        z3="0.4338"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0905"
                        y3="3.2016"
                        z3="-1.1803"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.1349"
                        y3="3.9086"
                        z3="1.2181"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.2199"
                        y3="-1.0928"
                        z3="-0.9896"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2965"
                        y3="-2.2976"
                        z3="1.2118"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.0368"
                        y3="0.5321"
                        z3="-0.6167"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.0657"
                        y3="-2.3209"
                        z3="-1.0525"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.9403"
                        y3="-1.2806"
                        z3="-2.1667"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.9870"
                        y3="0.1319"
                        z3="1.7949"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.2099"
                        y3="-1.4393"
                        z3="1.5941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.1359"
                        y3="-3.1368"
                        z3="-0.4521"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.9886"
                        y3="-1.7367"
                        z3="-1.1067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.0365"
                        y3="-0.6894"
                        z3="0.9161"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.4307"
                        y3="-2.1704"
                        z3="1.6644"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.1949"
                        y3="1.2552"
                        z3="1.6884"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.5516"
                        y3="1.7778"
                        z3="0.7160"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.8311"
                        y3="-1.2655"
                        z3="1.4881"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.8439"
                        y3="-2.1861"
                        z3="-0.0071"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.3696"
                        y3="2.5091"
                        z3="0.2099"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.9634"
                        y3="-0.2130"
                        z3="0.9342"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.3278"
                        y3="4.1889"
                        z3="-1.4067"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.1777"
                        y3="3.2666"
                        z3="-1.2933"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.3039"
                        y3="2.5210"
                        z3="-1.9390"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.9094"
                        y3="4.2341"
                        z3="1.2731"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.4490"
                        y3="3.6055"
                        z3="2.2225"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.7437"
                        y3="4.7703"
                        z3="0.9246"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.0731"
                        y3="-0.1091"
                        z3="-1.4417"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.7584"
                        y3="-1.8522"
                        z3="-1.6294"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.3017"
                        y3="-1.2684"
                        z3="-0.9921"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.3863"
                        y3="-2.1964"
                        z3="1.2498"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.9284"
                        y3="-2.3182"
                        z3="2.2430"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.0614"
                        y3="-3.2617"
                        z3="0.7483"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
               </bondArray>
               <formula concise="C 13 H 27 O 1 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.11226099999993</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/C13H27OP/c1-11(2)9-15(14,10-12(3)4)13-7-5-6-8-13/h11-13H,5-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,4,5,8,9,10,11,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5s6;s1;s1;s8;s9;s10;s10;s11;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-28641.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=000099408.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000099408</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">31 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 3 8 9 4 5 16 6 17 18 7 19 20 7 21 22 23 24 10 25 26 11 27 28 12 13 29 14 15 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4887 1.7991 1.7722 1.7721 1.5226 1.5213 1.0963 1.5254 1.0941 1.0947 1.521 1.0938 1.0917 1.5279 1.0951 1.0958 1.0965 1.0945 1.5301 1.0961 1.0968 1.5301 1.0944 1.0947 1.5275 1.5274 1.0957 1.5276 1.5274 1.0969 1.0959 1.095 1.0929 1.0952 1.0951 1.0951 1.0925 1.095 1.096 1.0951 1.0951 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 3 3 8 1 1 1 4 4 5 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 7 7 21 5 5 5 6 6 23 1 1 1 10 10 25 1 1 1 11 11 27 8 8 8 12 12 13 9 9 9 14 14 15 10 10 10 31 31 32 10 10 10 34 34 35 11 11 11 37 37 38 11 11 11 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">3 8 9 8 9 9 4 5 16 5 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 13 29 13 29 29 14 15 30 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">111.818 114.1078 114.1133 104.7264 104.7188 106.4884 113.6409 113.6373 109.0243 102.5527 108.18 109.5327 105.1949 111.6437 111.7666 109.5464 111.9329 106.8206 103.9329 112.4542 112.7383 111.9126 108.1013 107.6641 106.2785 110.7813 110.8865 111.4459 110.1353 107.357 105.7156 110.0066 111.973 109.5845 112.1038 107.4604 115.2141 109.0337 108.2353 109.1105 109.0238 105.8089 115.2171 109.3716 109.9283 106.6722 108.6062 106.6692 111.4627 111.4488 108.8429 110.5386 107.5679 106.7751 111.4551 111.457 108.4404 110.5391 107.4363 107.3164 110.7119 111.5884 111.479 107.709 106.253 108.8832 111.1719 110.7846 110.9623 108.0394 108.0395 107.7057 111.5183 111.6662 110.7067 109.0273 106.0188 107.6719 110.9432 110.8235 111.1812 107.671 108.0369 108.0458</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">2 2 2 8 8 8 9 9 9 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 1 1 1 5 5 5 16 16 16 1 1 1 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 8 8 8 13 13 13 29 29 29 8 8 8 12 12 12 29 29 29 9 9 9 15 15 15 30 30 30 9 9 9 14 14 14 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">4 5 16 4 5 16 4 5 16 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 7 21 22 7 21 22 7 21 22 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 12 13 29 12 13 29 12 13 29 14 15 30 14 15 30 14 15 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">55.9324 172.7119 -64.8113 179.9977 -63.2228 59.254 -68.1346 48.6449 171.1217 59.9361 -177.0228 -62.3722 -62.6537 60.3874 175.0381 -173.2493 -50.2082 64.4424 54.7662 174.8804 -68.3181 177.3539 -62.5319 54.2695 -72.0452 48.069 164.8705 158.9833 40.2482 -79.3341 35.8996 -82.8354 157.5823 -79.7998 161.4651 41.8829 -163.4861 75.2772 -46.6741 -40.4 -161.6368 76.4119 74.318 -46.9187 -168.8701 -17.8075 -139.02 101.8799 102.3245 -18.888 -137.9881 -139.3819 99.4057 -19.6945 29.6153 -88.6157 151.9625 151.2136 32.9826 -86.4392 -90.3892 151.3798 31.9581 -7.283 111.2293 -129.5465 113.5024 -127.9853 -8.7611 -127.4585 -8.9462 110.278 -58.5582 177.421 59.9226 178.4416 54.4208 -63.0777 63.3263 -60.6945 -178.193 -58.5575 177.4206 59.5044 179.8577 55.8358 -62.0804 65.2268 -58.7951 -176.7113 -168.8495 -48.8926 73.0948 -44.3162 75.6407 -162.3719 71.9089 -168.1342 -46.1468 62.7045 -57.4417 -177.03 -61.8368 178.017 58.4287 -178.554 61.2998 -58.2885 75.6102 -46.6469 -166.6051 -159.851 77.8919 -42.0663 -43.0538 -165.311 74.7309 -176.8725 -57.3147 62.8719 58.5898 178.1476 -61.6658 -58.2816 61.2763 -178.5372</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 11026 NPrTT= 53045 LenC2= 10353 LenP2D= 32657.</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= 212 RedAO= T EigKep= 1.19D-03 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 41 out of a maximum of 252</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="120">0.00034 0.00096 0.00160 0.00274 0.00315 0.00367 0.00384 0.00435 0.00483 0.00520 0.00665 0.02101 0.02212 0.03683 0.03697 0.04010 0.04029 0.04153 0.04409 0.04603 0.04637 0.04850 0.04895 0.04961 0.05016 0.05066 0.05223 0.05275 0.05395 0.05456 0.05473 0.05496 0.05559 0.05625 0.05635 0.05664 0.05680 0.05734 0.05770 0.05913 0.06371 0.06452 0.06846 0.07042 0.07253 0.07335 0.07466 0.07969 0.08593 0.08849 0.08958 0.09480 0.11239 0.11624 0.12575 0.12666 0.15484 0.15776 0.15913 0.15984 0.16002 0.16006 0.16023 0.16044 0.16064 0.16089 0.16155 0.16176 0.16540 0.16773 0.16968 0.17376 0.17755 0.18450 0.19240 0.20593 0.22856 0.25854 0.26171 0.27070 0.27977 0.28691 0.28839 0.29091 0.29601 0.29752 0.29923 0.30000 0.30443 0.31293 0.32590 0.33826 0.33976 0.34048 0.34059 0.34076 0.34129 0.34144 0.34163 0.34169 0.34207 0.34217 0.34224 0.34225 0.34231 0.34239 0.34265 0.34283 0.34320 0.34322 0.34358 0.34422 0.34435 0.34550 0.34681 0.34717 0.35090 0.35548 0.37443 0.65584</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.22516508D-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">0.00141327 0.00000114 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000070 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="252">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="252">3.07389 3.58387 3.59123 3.59657 2.95092 2.92999 2.09525 2.96197 2.08994 2.08255 2.92893 2.08801 2.09395 2.94262 2.08989 2.08651 2.09172 2.08762 2.93165 2.09409 2.09367 2.93346 2.09299 2.09242 2.92496 2.92603 2.09959 2.92442 2.92527 2.09859 2.08971 2.09393 2.08686 2.09204 2.09142 2.08962 2.08657 2.09418 2.08963 2.08969 2.09130 2.09228 1.95060 1.99303 1.99834 1.84796 1.84952 1.81004 1.95807 2.03649 1.83593 1.83459 1.89982 1.89612 1.84209 1.94058 1.92978 1.93175 1.96734 1.85416 1.78549 1.97463 1.93629 1.96991 1.91399 1.88283 1.84794 1.92432 1.95496 1.91966 1.94977 1.86800 1.81502 1.90990 1.96815 1.92500 1.96813 1.87743 1.99987 1.85535 1.86828 1.93825 1.91890 1.87769 1.98373 1.85476 1.88992 1.93433 1.91841 1.87869 1.94040 1.91652 1.89505 1.94178 1.88463 1.88371 1.93845 1.91695 1.89482 1.94355 1.88088 1.88750 1.92996 1.92464 1.92920 1.88147 1.90375 1.89375 1.92924 1.95168 1.93084 1.88450 1.87876 1.88643 1.92353 1.92692 1.92998 1.90263 1.89884 1.88108 1.92967 1.95166 1.93114 1.88567 1.87871 1.88457 0.89645 3.01426 -1.16629 3.07657 -1.08881 1.01383 -1.29138 0.82644 2.92907 0.77321 2.92089 -1.35928 -1.38039 0.76729 2.77031 2.95963 -1.17587 0.82715 0.57934 2.71142 -1.55768 2.73749 -1.41362 0.60046 -1.60367 0.52841 2.54249 2.59738 0.50186 -1.55339 0.36736 -1.72815 2.49978 -1.66131 2.52636 0.47111 -2.85014 1.30870 -0.81010 -0.66850 -2.79285 1.37154 1.36271 -0.76163 -2.88043 0.07524 -2.00054 2.20449 2.17656 0.10078 -1.97738 -2.03284 2.17457 0.09641 0.71260 -1.34402 2.85036 2.84018 0.78356 -1.30525 -1.34339 2.88318 0.79437 -0.48910 1.55706 -2.62687 1.58976 -2.64727 -0.54801 -2.62167 -0.57551 1.52374 -1.25267 2.87403 0.81819 2.92813 0.77165 -1.28419 0.85206 -1.30443 2.92292 -1.27274 2.85275 0.79223 2.92304 0.76534 -1.29518 0.84849 -1.30921 2.91346 3.08411 -1.11987 0.97413 -1.05707 1.02213 3.11613 1.00700 3.08620 -1.10299 1.05624 -1.04391 3.13558 -1.09944 3.08360 0.97990 3.11912 1.01897 -1.08473 1.00194 -1.10094 3.10207 -3.13883 1.04148 -1.03870 -1.07144 3.10887 1.02869 3.14130 -1.03996 1.06156 0.98658 3.08850 -1.09316 -1.07684 1.02509 3.12661</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">0.000071 0.000012 0.006937 0.001413</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.107641e-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 3 8 9 4 5 16 6 17 18 7 19 20 7 21 22 23 24 10 25 26 11 27 28 12 13 29 14 15 30 31 32 33 34 35 36 37 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.6266 1.8965 1.9004 1.9032 1.5616 1.5505 1.1088 1.5674 1.1059 1.102 1.5499 1.1049 1.1081 1.5572 1.1059 1.1041 1.1069 1.1047 1.5514 1.1081 1.1079 1.5523 1.1076 1.1073 1.5478 1.5484 1.1111 1.5475 1.548 1.1105 1.1058 1.1081 1.1043 1.1071 1.1067 1.1058 1.1042 1.1082 1.1058 1.1058 1.1067 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">2 2 2 3 3 8 1 1 1 4 4 5 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 7 7 21 5 5 5 6 6 23 1 1 1 10 10 25 1 1 1 11 11 27 8 8 8 12 12 13 9 9 9 14 14 15 10 10 10 31 31 32 10 10 10 34 34 35 11 11 11 37 37 38 11 11 11 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">3 8 9 8 9 9 4 5 16 5 16 16 6 17 18 17 18 18 7 19 20 19 20 20 7 21 22 21 22 22 6 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 13 29 13 29 29 14 15 30 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">111.761 114.1921 114.4967 105.8805 105.9697 103.7077 112.1891 116.6825 105.1912 105.1142 108.8514 108.6394 105.5442 111.1873 110.568 110.6813 112.72 106.2357 102.3013 113.138 110.9411 112.8678 109.6637 107.878 105.8794 110.2553 112.011 109.9883 111.7133 107.0285 103.993 109.4294 112.7665 110.2943 112.7656 107.5685 114.584 106.3034 107.0446 111.0537 109.945 107.5838 113.6594 106.2698 108.2843 110.8288 109.9167 107.641 111.1767 109.8085 108.5785 111.2556 107.9814 107.9287 111.0652 109.833 108.5654 111.357 107.7663 108.1456 110.5788 110.2737 110.5349 107.8002 109.0769 108.504 110.5372 111.8228 110.6291 107.9739 107.6453 108.0845 110.2103 110.4042 110.5795 109.0127 108.7957 107.7777 110.5622 111.8217 110.6462 108.0412 107.6421 107.9776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">2 2 2 8 8 8 9 9 9 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 1 1 1 5 5 5 16 16 16 1 1 1 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 8 8 8 13 13 13 29 29 29 8 8 8 12 12 12 29 29 29 9 9 9 15 15 15 30 30 30 9 9 9 14 14 14 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">4 5 16 4 5 16 4 5 16 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 7 21 22 7 21 22 7 21 22 6 23 24 6 23 24 6 23 24 5 23 24 5 23 24 5 23 24 12 13 29 12 13 29 12 13 29 14 15 30 14 15 30 14 15 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">51.3627 172.7044 -66.8237 176.2743 -62.384 58.0879 -73.9904 47.3513 167.8232 44.3016 167.3548 -77.8808 -79.0904 43.9627 158.7272 169.5744 -67.3725 47.3919 33.1938 155.3527 -89.2487 156.8466 -80.9945 34.4041 -91.8834 30.2755 145.6741 148.8187 28.7544 -89.0026 21.0484 -99.0159 143.227 -95.1859 144.7498 26.9927 -163.3008 74.9831 -46.4152 -38.3022 -160.0183 78.5834 78.0777 -43.6384 -165.0368 4.311 -114.6224 126.3082 124.7074 5.7741 -113.2954 -116.4731 124.5936 5.5241 40.8291 -77.0065 163.3138 162.7301 44.8945 -74.7852 -76.9704 165.194 45.5142 -28.0232 89.2131 -150.5085 91.0864 -151.6772 -31.3989 -150.2109 -32.9746 87.3038 -71.7728 164.6697 46.8787 167.7697 44.2121 -73.5788 48.8193 -74.7383 167.4707 -72.9226 163.4503 45.3913 167.4777 43.8505 -74.2085 48.6149 -75.0122 166.9288 176.7066 -64.1638 55.8133 -60.5659 58.5638 178.5408 57.6968 176.8265 -63.1965 60.5183 -59.8114 179.6555 -62.993 176.6772 56.1442 178.7125 58.3828 -62.1503 57.4068 -63.0793 177.7354 -179.8416 59.6723 -59.513 -61.3889 178.1251 58.9397 179.983 -59.5856 60.8228 56.5267 176.9582 -62.6334 -61.6981 58.7334</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.3045"
                                 y3="0.1015"
                                 z3="-0.3770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.7381"
                                 y3="0.3207"
                                 z3="-1.7842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.4410"
                                 y3="-0.3218"
                                 z3="-0.2734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.8255"
                                 y3="-1.5357"
                                 z3="-1.1083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.8888"
                                 y3="-0.7258"
                                 z3="1.1232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.1291"
                                 y3="-2.0428"
                                 z3="-0.4998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.2213"
                                 y3="-1.4223"
                                 z3="0.8934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.4861" y3="1.5226" z3="0.6661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1402"
                                 y3="-1.2313"
                                 z3="0.4388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3027"
                                 y3="2.7582"
                                 z3="0.2275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6678"
                                 y3="-1.1433"
                                 z3="0.4338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0905"
                                 y3="3.2016"
                                 z3="-1.1803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.1349"
                                 y3="3.9086"
                                 z3="1.2181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.2199"
                                 y3="-1.0928"
                                 z3="-0.9896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.2965"
                                 y3="-2.2976"
                                 z3="1.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.0368"
                                 y3="0.5321"
                                 z3="-0.6167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.0657"
                                 y3="-2.3209"
                                 z3="-1.0525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.9403"
                                 y3="-1.2806"
                                 z3="-2.1667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.9870"
                                 y3="0.1319"
                                 z3="1.7949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.2099"
                                 y3="-1.4393"
                                 z3="1.5941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.1359"
                                 y3="-3.1368"
                                 z3="-0.4521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.9886"
                                 y3="-1.7367"
                                 z3="-1.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.0365"
                                 y3="-0.6894"
                                 z3="0.9161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.4307"
                                 y3="-2.1704"
                                 z3="1.6644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.1949"
                                 y3="1.2552"
                                 z3="1.6884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.5516"
                                 y3="1.7778"
                                 z3="0.7160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.8311"
                                 y3="-1.2655"
                                 z3="1.4881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.8439"
                                 y3="-2.1861"
                                 z3="-0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.3696"
                                 y3="2.5091"
                                 z3="0.2099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.9634"
                                 y3="-0.2130"
                                 z3="0.9342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.3278"
                                 y3="4.1889"
                                 z3="-1.4067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.1777"
                                 y3="3.2666"
                                 z3="-1.2933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.3039"
                                 y3="2.5210"
                                 z3="-1.9390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.9094"
                                 y3="4.2341"
                                 z3="1.2731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.4490"
                                 y3="3.6055"
                                 z3="2.2225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.7437"
                                 y3="4.7703"
                                 z3="0.9246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.0731"
                                 y3="-0.1091"
                                 z3="-1.4417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.7584"
                                 y3="-1.8522"
                                 z3="-1.6294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.3017"
                                 y3="-1.2684"
                                 z3="-0.9921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.3863"
                                 y3="-2.1964"
                                 z3="1.2498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.9284"
                                 y3="-2.3182"
                                 z3="2.2430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.0614"
                                 y3="-3.2617"
                                 z3="0.7483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 27 O 1 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.11226099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H27OP/c1-11(2)9-15(14,10-12(3)4)13-7-5-6-8-13/h11-13H,5-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,4,5,8,9,10,11,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5s6;s1;s1;s8;s9;s10;s10;s11;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.488714 0.000000 1.799079 2.728333 0.000000 2.784264 3.236527 1.522646 0.000000 2.783090 4.055705 1.521260 2.374771 0.000000 4.050026 4.710738 2.421318 1.525384 2.430424 0.000000 4.045633 5.087675 2.396245 2.442933 1.521012 1.527916 0.000000 1.772163 2.740810 2.828106 4.224357 3.302180 5.209709 4.740139 0.000000 1.772084 2.740824 2.827899 3.358803 3.146232 4.445945 4.389285 2.839626 0.000000 2.791445 3.327403 3.321600 4.747721 3.931443 5.618461 5.141812 1.530125 4.247672 0.000000 2.791435 3.284290 4.249380 4.766738 4.627330 5.940098 5.913592 3.452651 1.530141 4.907966 0.000000 3.209627 3.013912 3.947443 5.110602 4.964697 6.191336 6.053817 2.526803 4.834662 1.527452 5.303390 0.000000 4.151075 4.759092 4.671911 6.157164 4.956091 6.880085 6.168451 2.526527 5.352734 1.527372 5.830261 2.510573 0.000000 3.209546 2.964575 4.778219 5.066193 5.540526 6.438339 6.718878 4.129809 2.526789 5.359127 1.527558 5.317084 6.414252 0.000000 4.151148 4.730425 5.343549 5.674349 5.419017 6.654535 6.584014 4.773894 2.526688 6.283646 1.527402 6.800131 7.091647 2.510692 0.000000 2.392605 3.017916 1.096347 2.135911 2.152085 2.799445 2.739183 2.998615 3.783780 2.945386 5.103310 3.459665 4.287711 5.514730 6.308304 0.000000 2.863873 3.281331 2.178129 1.094052 2.820551 2.154167 3.039839 4.487111 2.877012 5.293187 4.187464 5.643681 6.695423 4.458537 4.914915 3.045089 0.000000 3.186276 3.143930 2.180180 1.094745 3.336750 2.184662 3.320429 4.665844 4.034915 4.972508 5.293018 5.018690 6.453227 5.296083 6.314477 2.386984 1.757439 0.000000 3.157380 4.502418 2.186738 3.351946 1.093834 3.361452 2.179848 3.053598 3.671063 3.491570 5.014568 4.752986 4.245755 6.030351 5.844472 2.445088 3.869458 4.206140 0.000000 2.924501 4.278459 2.188554 2.773305 1.091666 2.903783 2.130023 3.537012 2.626966 4.506619 4.058383 5.561141 5.467818 5.139912 4.603311 3.075357 2.793296 3.834356 1.764334 0.000000 4.725313 5.360660 3.290721 2.170546 3.138431 1.095061 2.181095 6.006602 4.765466 6.575706 6.200145 7.149493 7.837935 6.697987 6.696909 3.833529 2.304756 2.795495 4.129574 3.282974 0.000000 4.726748 5.199384 3.030940 2.172419 3.225451 1.095794 2.165178 5.812813 5.380389 5.964065 6.858055 6.405566 7.219772 7.238148 7.665685 3.032668 2.981203 2.350991 3.989656 3.886379 1.765185 0.000000 4.598033 5.577520 2.878656 3.114954 2.157969 2.158666 1.096453 5.040769 5.226824 5.128487 6.736934 6.047057 6.037822 7.513306 7.513098 2.800060 3.919545 3.774550 2.376399 3.001950 2.944965 2.278344 0.000000 4.824994 5.956284 3.336360 3.266095 2.181106 2.188837 1.094506 5.475050 4.824638 6.011669 6.305633 7.024924 6.929338 7.241230 6.743608 3.801300 3.605194 4.205991 2.720641 2.339103 2.345295 2.859780 1.766439 0.000000 2.368314 3.636937 3.001959 4.437642 2.930122 5.168559 4.412647 1.096083 2.939009 2.154262 3.666341 3.468258 2.714863 4.672838 4.740196 3.288897 4.678690 5.084403 2.456386 3.040179 5.913175 5.853693 4.720452 4.988014 0.000000 2.357942 3.005981 3.787200 5.070716 4.274363 6.163125 5.749146 1.096771 3.049717 2.153658 3.139803 2.785314 2.763457 3.732645 4.460872 4.025478 5.174668 5.464168 4.049037 4.329743 6.891328 6.809388 6.111790 6.427368 1.749088 0.000000 2.371623 3.637668 3.025870 3.724490 2.796835 4.498792 4.098805 2.927151 1.094414 4.366323 2.121308 5.255838 5.270424 3.446039 2.686963 3.985775 3.341612 4.586769 3.160465 2.051127 4.796168 5.494044 4.934836 4.360374 2.607451 3.221325 0.000000 2.379263 3.074626 2.960962 2.959959 3.298136 4.005998 4.233219 3.786248 1.094652 5.080928 2.146727 5.565188 6.293213 2.793920 2.741058 4.007325 2.181193 3.638073 4.078520 2.709178 4.115904 4.976358 5.187554 4.589811 3.890818 4.090992 1.755930 0.000000 2.990585 3.634271 2.872746 4.278540 3.401215 4.931461 4.399076 2.150563 4.510220 1.095735 5.448922 2.131690 2.121215 5.956173 6.773526 2.244316 5.001491 4.509518 2.923096 4.187049 5.952667 5.159401 4.223917 5.316147 2.491162 3.053579 4.552415 5.195342 0.000000 2.981259 3.553378 4.568246 5.371676 4.882881 6.520972 6.301951 3.036643 2.146256 4.471562 1.096922 4.938032 5.164073 2.130926 2.129219 5.287955 4.962244 5.899290 5.036489 4.399513 6.904484 7.403866 7.016116 6.726747 3.223200 2.450321 2.441570 3.044906 5.168107 0.000000 4.262267 4.030089 4.782259 5.924795 5.743813 6.892303 6.719254 3.473915 5.910961 2.172128 6.386972 1.095898 2.646763 6.376245 7.878247 4.113024 6.561056 5.752668 5.427931 6.438908 7.903326 6.971671 6.553447 7.713646 4.296447 3.721747 6.282786 6.631168 2.553521 5.973988 0.000000 3.408804 3.018701 4.557894 5.667056 5.584098 6.882434 6.791071 2.712765 4.820029 2.182404 4.964926 1.094988 2.905549 4.823607 6.459502 4.274142 6.025860 5.582274 5.420208 6.015248 7.766485 7.194337 6.907913 7.716625 3.728560 2.528559 5.328813 5.612279 3.053220 4.500900 1.769188 0.000000 2.943463 2.439477 3.485503 4.411592 4.736105 5.557097 5.664215 2.899560 4.671093 2.179447 5.280935 1.092883 3.452720 5.135959 6.790385 2.950787 4.980986 4.145095 4.741586 5.384014 6.499369 5.691902 5.691271 6.691084 3.874156 3.323289 5.231713 5.215982 2.398672 5.138607 1.750944 1.779884 0.000000 4.490781 4.969017 5.354649 6.814788 5.696754 7.671514 7.014393 2.810670 5.533527 2.177326 5.719513 2.784928 1.095234 6.231700 6.954503 5.094727 7.230315 7.096825 5.048708 6.064812 8.583177 8.081108 6.987863 7.746432 3.091412 2.599267 5.504358 6.546921 3.049567 4.910241 2.951954 2.755803 3.837238 0.000000 4.427548 5.315333 4.757864 6.278608 4.694853 6.818882 5.893295 2.763198 5.394606 2.172406 5.955249 3.468897 1.095147 6.771443 7.063772 4.475260 6.799129 6.735208 3.822850 5.140415 7.735084 7.221596 5.746564 6.524035 2.494751 3.100392 5.089660 6.339191 2.469849 5.280638 3.677790 3.888683 4.302938 1.772498 0.000000 4.958889 5.415927 5.277396 6.713316 5.617634 7.357811 6.669915 3.482353 6.309064 2.174621 6.844697 2.754508 1.095129 7.331455 8.146221 4.691487 7.368699 6.899375 4.880366 6.262963 8.374972 7.549610 6.375808 7.479344 3.717565 3.777165 6.263259 7.195835 2.452666 6.210955 2.438434 3.297267 3.667830 1.772485 1.768658 0.000000 2.973732 2.398804 4.667683 5.112986 5.619562 6.564576 6.840808 3.714544 2.920910 4.733251 2.179756 4.463739 5.788585 1.092525 3.446810 5.215634 4.708843 5.199252 6.011512 5.415681 6.978392 7.254579 7.512814 7.496414 4.465745 3.245154 3.866207 3.367690 5.414826 2.380700 5.480890 3.874263 4.309160 5.560137 6.295221 6.631431 0.000000 3.377436 2.971038 4.670741 4.624268 5.517432 5.997915 6.504317 4.671396 2.698433 5.837311 2.183470 5.732388 7.047429 1.094995 2.925808 5.450173 3.895669 4.763738 6.179102 5.129215 6.146463 6.768202 7.348628 7.018214 5.218742 4.487111 3.711807 2.531532 6.280473 3.049762 6.787423 5.367838 5.347748 6.991878 7.410198 7.914867 1.781198 0.000000 4.269963 3.981445 5.864400 6.134128 6.564389 7.487245 7.757211 5.009802 3.470437 6.237101 2.172204 6.144146 7.167268 1.095962 2.631892 6.599948 5.469953 6.351567 7.019684 6.090597 7.687679 8.304307 8.573334 8.225607 5.515382 4.445221 4.265731 3.710631 6.919390 2.572071 7.168423 5.515099 6.038851 6.849550 7.527131 8.099117 1.748020 1.768827 0.000000 4.958620 5.371249 6.308065 6.677097 6.446361 7.717897 7.655183 5.420630 3.482284 6.897817 2.174424 7.314211 7.596926 2.755601 1.095148 7.223901 5.919492 7.248243 6.807134 5.657667 7.769447 8.712254 8.563058 7.828030 5.447361 4.910675 3.682772 3.758790 7.506897 2.461326 8.369695 6.826920 7.377011 7.310315 7.615006 8.657804 3.650409 3.325406 2.427850 0.000000 4.427663 5.289570 5.423056 5.868823 5.195681 6.655231 6.359471 4.816969 2.762996 6.346029 2.172903 7.088078 7.014789 3.469334 1.095123 6.399633 5.178143 6.650286 5.510439 4.280077 6.686509 7.707368 7.274853 6.387079 4.533077 4.583069 2.465100 3.070104 6.775627 2.479123 8.140362 6.838155 7.166222 6.924572 6.818906 8.091312 4.298613 3.904041 3.667957 1.768263 0.000000 4.491983 4.964360 5.473435 5.505255 5.574569 6.431622 6.548035 5.434009 2.812352 6.915750 2.177487 7.370210 7.864493 2.783801 1.095259 6.499830 4.600102 6.118740 6.172377 4.720225 6.313722 7.447761 7.551494 6.646618 5.431666 5.260903 3.083238 2.577761 7.295599 3.055934 8.464168 7.094727 7.210163 7.816235 7.852045 8.889482 3.838636 2.780640 2.922427 1.772492 1.772571 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4892613 0.4570324 0.2990168</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.89467 -9.89016 -9.88918 -9.88766 -9.88766 -9.88511 -9.87859 -9.87792 -9.86031 -9.85698 -6.38176 -4.59818 -4.59584 -4.59572 -0.88252 -0.77959 -0.74483 -0.73670 -0.68041 -0.65117 -0.64168 -0.62780 -0.60905 -0.60726 -0.53917 -0.51888 -0.51047 -0.50758 -0.47584 -0.44467 -0.43409 -0.42045 -0.41504 -0.40851 -0.39048 -0.38305 -0.37914 -0.37360 -0.36175 -0.34999 -0.34586 -0.33420 -0.33047 -0.31987 -0.31517 -0.30479 -0.30024 -0.29864 -0.29438 -0.29090 -0.28853 -0.28438 -0.28401 -0.27878 -0.27460 -0.27245 -0.26990 -0.18717 -0.18373</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="148">0.05523 0.06135 0.06820 0.08009 0.08858 0.09237 0.09812 0.09874 0.10095 0.11417 0.12311 0.12826 0.13089 0.13334 0.13557 0.14358 0.14475 0.15308 0.15623 0.16173 0.16275 0.17167 0.17405 0.17762 0.18168 0.18912 0.19085 0.19234 0.20175 0.20736 0.20863 0.21158 0.21585 0.22612 0.23316 0.24547 0.24854 0.25261 0.26347 0.26892 0.27052 0.27777 0.27926 0.28605 0.28873 0.29563 0.30302 0.30544 0.31684 0.32019 0.32249 0.32945 0.33934 0.34279 0.34574 0.35777 0.36707 0.36983 0.37092 0.38444 0.39528 0.40012 0.42031 0.42521 0.45033 0.45283 0.46466 0.46949 0.47662 0.47945 0.48648 0.50601 0.51159 0.52024 0.52954 0.55621 0.58790 0.59082 0.62341 0.62881 0.65877 0.70894 0.74355 0.78797 0.80460 0.81976 0.84399 0.86197 0.89025 0.91029 0.93233 0.94357 0.95515 0.96606 0.97077 0.97736 0.98639 0.99787 1.00864 1.02417 1.04038 1.05608 1.06937 1.07229 1.07725 1.09231 1.09999 1.11305 1.13531 1.14561 1.15342 1.15500 1.16766 1.17749 1.19386 1.20213 1.23832 1.25726 1.25900 1.27389 1.28572 1.29560 1.32663 1.35672 1.38636 1.41406 1.46064 1.53804 1.71960 4.92969 4.95516 4.96535 6.52970 22.49565 22.51920 22.53283 22.61217 22.62347 22.64759 22.65350 22.66058 22.67020 22.69564 22.69822 22.70719 22.72067 41.65545 166.95933</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="212">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5945 -0.6593 3.9482</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3087</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.4990 -100.2201 -112.0527</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3018 4.6956 1.5556</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7583 4.0371 -7.7954 -0.3018 4.6956 1.5556</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.8957 -9.7542 17.3866 -9.0014 2.1134 -0.2603 -16.2622 -6.8575 -3.4060 2.2809</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2598.7609 -2451.9504 -791.8430 19.6651 17.8636 22.3502 -5.1905 18.3280 4.5912 -850.4056 -576.0422 -550.9078 2.2265 -7.5974 7.2382</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="0.208566"
                                 y3="0.198536"
                                 z3="-0.326119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.66295"
                                 y3="0.48729"
                                 z3="-1.861075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.596187"
                                 y3="-0.375038"
                                 z3="-0.223177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.893467"
                                 y3="-1.563424"
                                 z3="-1.191595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.097817"
                                 y3="-0.849591"
                                 z3="1.165049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.007616"
                                 y3="-2.411084"
                                 z3="-0.486682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.389838"
                                 y3="-1.624899"
                                 z3="0.80196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.341112"
                                 y3="1.706968"
                                 z3="0.822172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.233713"
                                 y3="-1.136234"
                                 z3="0.562541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.197977"
                                 y3="3.029176"
                                 z3="0.215644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.721738"
                                 y3="-1.174869"
                                 z3="0.122093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.745514"
                                 y3="3.56313"
                                 z3="-0.889106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.398753"
                                 y3="4.077513"
                                 z3="1.337329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.86623"
                                 y3="-1.773523"
                                 z3="-1.297628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.555186"
                                 y3="-1.969592"
                                 z3="1.156525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.198046"
                                 y3="0.50178"
                                 z3="-0.536716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.988037"
                                 y3="-2.174648"
                                 z3="-1.364007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.205103"
                                 y3="-1.188742"
                                 z3="-2.180018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.27987"
                                 y3="-0.017354"
                                 z3="1.868682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.368832"
                                 y3="-1.539141"
                                 z3="1.63507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.616307"
                                 y3="-3.409967"
                                 z3="-0.21802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.881908"
                                 y3="-2.57174"
                                 z3="-1.1416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.202612"
                                 y3="-0.90527"
                                 z3="0.585765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.736405"
                                 y3="-2.284099"
                                 z3="1.617901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.206079"
                                 y3="1.441745"
                                 z3="1.748576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.411013"
                                 y3="1.820958"
                                 z3="1.086391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.149111"
                                 y3="-0.922343"
                                 z3="1.645954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.759656"
                                 y3="-2.119452"
                                 z3="0.376596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.18831"
                                 y3="2.828765"
                                 z3="-0.246442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.108731"
                                 y3="-0.134385"
                                 z3="0.092106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.323013"
                                 y3="4.472748"
                                 z3="-1.354875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.730317"
                                 y3="3.830021"
                                 z3="-0.456991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.901062"
                                 y3="2.797137"
                                 z3="-1.669217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.561647"
                                 y3="4.292789"
                                 z3="1.844153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.118069"
                                 y3="3.728567"
                                 z3="2.102623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.777327"
                                 y3="5.028383"
                                 z3="0.918663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.267237"
                                 y3="-1.191445"
                                 z3="-2.019829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.522421"
                                 y3="-2.826966"
                                 z3="-1.309558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.924086"
                                 y3="-1.759957"
                                 z3="-1.619368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.61825"
                                 y3="-2.004924"
                                 z3="0.854071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.500531"
                                 y3="-1.516131"
                                 z3="2.164542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.192676"
                                 y3="-3.013086"
                                 z3="1.231118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 27 O 1 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.11226099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H27OP/c1-11(2)9-15(14,10-12(3)4)13-7-5-6-8-13/h11-13H,5-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,4,5,8,9,10,11,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5s6;s1;s1;s8;s9;s10;s10;s11;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.626633 0.000000 1.896501 2.920620 0.000000 2.876124 3.344981 1.561560 0.000000 2.939652 4.308888 1.550485 2.470847 0.000000 4.144843 4.874689 2.491395 1.567405 2.448308 0.000000 4.188793 5.289441 2.414589 2.493424 1.549921 1.557169 0.000000 1.900398 2.964965 3.029956 4.443429 3.549920 5.466757 5.002173 0.000000 1.903222 2.972460 3.033992 3.610920 3.397687 4.551372 4.655463 2.991312 0.000000 2.910551 3.393397 3.706241 5.093817 4.422170 6.163096 5.673813 1.551363 4.418225 0.000000 2.898822 3.306711 4.404931 4.814236 4.941829 5.892736 6.165720 3.802956 1.552322 5.119324 0.000000 3.453370 3.226815 4.629924 5.773844 5.637037 7.066765 6.846640 2.556825 4.942635 1.547823 5.232267 0.000000 4.264078 4.924095 4.867673 6.360015 5.214677 7.227384 6.461479 2.536192 5.518007 1.548386 6.229108 2.555572 0.000000 3.449061 3.206741 4.798267 4.765511 5.617845 5.963739 6.600662 4.794121 2.555675 5.894512 1.547537 5.757099 7.199843 0.000000 4.254277 4.848423 5.566221 5.946970 5.762892 6.779780 6.962606 4.894809 2.537033 6.321326 1.547988 6.533749 7.227296 2.556554 0.000000 2.434767 3.152687 1.108761 2.187853 2.175374 3.023687 2.781220 3.121919 3.958337 3.309690 5.239223 4.261524 4.419883 5.603827 6.486480 0.000000 2.853256 3.171553 2.215838 1.105950 3.063252 2.214566 3.280592 4.648974 3.118664 5.495386 4.119525 6.012722 6.836226 3.875652 5.199616 3.051524 0.000000 3.344739 3.337145 2.205022 1.102036 3.363928 2.237306 3.238213 4.886870 4.398846 5.249627 5.438168 5.740460 6.585444 5.180636 6.702475 2.357617 1.766107 0.000000 3.325068 4.777651 2.229626 3.450353 1.104926 3.436175 2.225787 3.307267 3.911926 4.043285 5.422775 5.438585 4.537496 6.292216 6.194052 2.462140 4.095489 4.215414 0.000000 3.058426 4.523007 2.204520 2.875041 1.108069 2.819171 2.187667 3.757917 2.843571 4.924956 4.376592 6.072487 5.707584 5.156685 4.965909 3.093478 3.089229 3.921355 1.788966 0.000000 4.583982 5.351801 3.201791 2.209087 2.955882 1.105924 2.196628 6.000946 4.538920 6.891947 5.797074 7.770218 7.962350 5.822518 6.484704 3.946932 2.343195 2.992050 3.997166 2.913782 0.000000 5.007137 5.525491 3.300534 2.230045 3.386652 1.104135 2.217220 6.324369 5.579817 6.839862 6.867046 7.688526 7.905064 6.796975 7.807326 3.556375 2.929444 2.408874 4.260659 3.884804 1.776898 0.000000 4.637716 5.621383 2.780105 2.987361 2.183765 2.201279 1.106891 5.246437 5.441279 5.626184 6.945092 6.828309 6.313662 7.366787 7.851240 2.694075 3.968176 3.423442 2.476128 3.087578 3.071797 2.421521 0.000000 5.050296 6.256053 3.408022 3.436431 2.224378 2.230813 1.104724 5.760898 5.208978 6.535876 6.721268 7.782208 7.189489 7.235729 7.312939 3.843181 4.056758 4.238972 2.706015 2.482067 2.427509 2.778264 1.784327 0.000000 2.453948 3.833507 3.020084 4.530223 3.028100 5.262060 4.520697 1.108145 3.182084 2.206781 4.250203 3.516130 2.674607 5.390397 5.112226 3.173960 4.835073 5.133167 2.538504 3.201649 5.763315 6.162215 4.778376 5.134412 0.000000 2.464410 3.320516 3.947229 5.250033 4.410204 6.317358 5.916333 1.107923 3.008461 2.192451 3.409230 2.716733 2.903492 4.552086 4.355532 4.171332 5.265430 5.727479 4.196902 4.395322 6.729292 7.230128 6.260649 6.605293 1.788094 0.000000 2.455620 3.810863 3.365985 4.209507 3.283155 4.903353 4.669900 2.871369 1.107561 4.413041 2.204331 5.168065 5.243062 3.512503 2.669357 4.242126 3.898145 5.095074 3.553382 2.592412 4.882730 5.983488 5.455752 5.071827 2.726900 2.812010 0.000000 2.484065 3.436805 2.992107 3.131685 3.224803 3.875904 4.200454 3.874947 1.107260 5.239402 2.192436 5.821851 6.377092 2.712996 2.906155 4.056229 2.467220 4.023964 3.985455 2.539878 3.662802 4.904447 5.112933 4.667173 3.936636 4.056465 1.787741 0.000000 2.979214 3.393628 3.229746 4.547733 4.043490 5.551901 5.077498 2.177038 4.716128 1.111056 5.608331 2.166099 2.165895 6.222968 6.891538 2.553171 5.130614 4.573068 3.710208 4.759336 6.400137 6.101003 4.870483 6.009155 2.620820 3.090080 4.807859 5.354213 0.000000 2.949018 3.191119 4.721607 5.358360 5.363848 6.551951 6.704992 3.403424 2.177315 4.577958 1.110526 4.496576 5.620775 2.162623 2.168016 5.381636 4.802754 5.874610 5.675116 4.939904 6.603157 7.505449 7.368426 7.335203 4.026915 2.773845 2.622104 3.088621 5.230625 0.000000 4.397764 4.031832 5.335270 6.432326 6.366925 7.696363 7.457781 3.519858 5.997211 2.195874 6.311172 1.105827 2.815159 6.744414 7.632680 4.774276 6.775456 6.254974 6.109610 6.924227 8.489360 8.206806 7.291807 8.424444 4.370163 3.765038 6.228517 6.829770 2.493071 5.574913 0.000000 3.939611 3.779494 5.366826 6.539166 6.259743 7.835833 7.586639 2.841391 5.094089 2.193652 5.134897 1.108058 2.795313 5.778985 6.290396 5.149328 6.653433 6.606386 6.024338 6.542885 8.447939 8.540978 7.662243 8.460064 3.783916 2.553491 5.229258 6.085497 3.092771 4.232971 1.788798 0.000000 3.006026 2.330000 4.288354 5.201154 5.506811 6.618287 6.638745 2.776515 4.534623 2.194181 4.722339 1.104317 3.516846 4.989077 6.144175 4.019415 5.327334 5.079017 5.527786 5.905425 7.280522 7.209718 6.696287 7.624317 3.839812 2.967550 4.988629 5.327119 2.527996 4.070612 1.800173 1.795552 0.000000 4.647327 5.312325 5.542446 7.038364 5.829065 7.944453 7.191622 2.789184 5.618584 2.196768 6.125909 2.834944 1.107061 7.209855 6.975064 5.258915 7.383871 7.341392 5.162572 6.146696 8.583961 8.705266 7.162508 7.860019 2.954148 2.721318 5.251856 6.581016 3.094560 5.399738 3.212960 2.622061 3.833529 0.000000 4.485518 5.421145 4.741046 6.281583 4.774776 6.926053 5.959216 2.802789 5.618632 2.212783 6.535312 3.528563 1.106732 7.596666 7.429901 4.306346 6.847071 6.610794 3.928923 5.294359 7.654330 7.606423 5.769550 6.575925 2.487294 3.326854 5.194191 6.379997 2.516483 6.068808 3.819008 3.830825 4.378497 1.790699 0.000000 5.084180 5.515693 5.583125 7.010768 6.029509 7.892709 7.148776 3.505996 6.494121 2.196978 7.166471 2.781013 1.105781 8.028285 8.234008 4.962530 7.559010 7.091757 5.349732 6.632910 8.710892 8.464336 6.859420 7.919436 3.725460 3.886456 6.296924 7.331283 2.522835 6.514508 2.586204 3.101092 3.806911 1.786192 1.790919 0.000000 3.006464 2.327464 4.338263 4.258615 5.414241 5.626912 6.336629 4.493076 2.782059 5.374780 2.189675 5.118609 6.792638 1.104166 3.514761 5.000539 3.463178 4.475208 6.097146 5.167222 5.658389 6.363057 6.980685 7.104272 5.220331 4.410929 3.841951 2.979405 5.589972 2.507141 6.025384 5.286385 4.230620 6.922153 7.256820 7.522656 0.000000 3.933795 3.840065 4.914785 4.594619 5.601812 5.606371 6.392048 5.464334 2.832684 6.634848 2.195172 6.645864 7.950542 1.108192 2.807715 5.827576 3.570966 5.078480 6.407584 5.046898 5.285629 6.411613 7.246463 6.930918 5.917668 5.345933 3.774735 2.539888 6.847411 3.091669 7.623994 6.757942 5.864188 8.030033 8.238396 8.806805 1.801259 0.000000 4.394688 3.967814 5.860100 5.836569 6.696646 7.053754 7.705488 5.551432 3.519640 6.579853 2.195600 6.242745 7.842516 1.105785 2.808134 6.615746 4.936206 6.181227 7.327498 6.217324 6.889344 7.862621 8.463824 8.332932 6.217090 5.143892 4.366282 3.758554 7.005561 2.497285 7.203075 6.116502 5.468845 7.741944 8.330694 8.638660 1.796865 1.788619 0.000000 5.068865 5.406251 6.514308 6.839746 6.821807 7.753478 8.017269 5.663309 3.506380 6.996127 2.195801 7.002855 7.899361 2.784408 1.105817 7.394575 6.031511 7.511990 7.250098 6.055746 7.447304 8.749667 8.893190 8.394142 5.996150 4.997771 3.719406 3.889711 7.634907 2.521538 8.080145 6.641206 6.576037 7.556287 8.205922 8.864752 3.801094 3.122426 2.580654 0.000000 4.469956 5.317063 5.742806 6.353039 5.725798 7.084201 7.024645 4.708742 2.801641 6.175514 2.212369 6.535578 6.868592 3.529194 1.106668 6.621370 5.747308 7.178902 5.978871 4.898119 6.832198 8.157530 7.886957 7.298070 4.760359 4.082237 2.480059 3.327634 6.831997 2.521452 7.638690 6.211878 6.329236 6.517916 6.988717 7.917256 4.374403 3.839839 3.815342 1.790405 0.000000 4.652356 5.311667 5.657515 5.817208 5.716152 6.461956 6.740974 5.529699 2.794119 7.002617 2.197899 7.330114 7.948977 2.835073 1.107184 6.673785 4.991595 6.640790 6.271336 4.810723 6.000151 7.474913 7.716842 6.978050 5.627150 5.153954 2.952872 2.729172 7.450063 3.096984 8.423778 7.198355 6.886373 7.789347 8.049344 8.973504 3.839723 2.634183 3.198525 1.786285 1.790790 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4482225 0.4232931 0.2719287</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= 205 205 205 207 207 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 11026 NPrTT= 53045 LenC2= 10225 LenP2D= 31851.</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= 212 RedAO= T EigKep= 1.71D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 207 207 207 207 207 MxSgAt= 42 MxSgA2= 42.</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">-926.460039622377</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.439454815653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020584806724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.899852357795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.460397542142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.870323575572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029528782223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.067432359274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197108783702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.101720374822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034288015548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.102968587439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001248212616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.103116899284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148311846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.103132691237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015791953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.103499477430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000366786192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.103499850323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000372893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.103499894058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.103499964412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.103499974894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.103499975461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.103499975472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.103499975490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-927.103499975</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.245960948446e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.734262474640e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.601868117800e+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=259882033.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156010 IEndB=      156010 NGot=   939524096 MDV=   684473756</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473756 LenY=   684428371</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.27322335e-01 -2.59403841e-01 1.55332926e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">15 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038547971 -0.013446881 0.068002226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041132268 0.019968707 -0.133697966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016869084 -0.008319331 0.006617042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002599797 -0.002400183 -0.017978543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005902398 0.006734884 0.012947128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010335385 -0.009975304 -0.006223776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013852662 0.001218207 0.009690506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007035304 0.030076246 0.031132922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021599991 -0.030080340 0.028380217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000931678 0.005547658 -0.004296394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007377193 0.001571113 -0.006024346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004945154 0.005985291 -0.007896019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000215168 -0.001160017 0.005211205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011091176 0.003022208 -0.004565245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002463789 -0.000837997 0.004810025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002754359 0.006656448 -0.001735413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007015062 -0.004188117 0.000247292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001728087 0.000693128 -0.005509745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000019717 0.005091369 0.006236983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008308403 -0.004008213 0.001562453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001569806 -0.006308502 -0.001142534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004670624 -0.000335376 -0.003929495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004942907 0.003622614 0.001979037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002554099 -0.003229573 0.005503501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001461577 -0.002434992 0.007603724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007307916 0.002657087 -0.000493323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004455500 -0.001186563 0.007108698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002850145 -0.005583202 -0.004536711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009340119 -0.003209877 0.000523276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002291507 0.007708645 0.005221492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002478505 0.007985152 0.000976134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005845741 -0.001256007 -0.001898372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003754689 -0.005876347 -0.004983321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007032599 0.002494503 0.000155247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001246446 -0.000852700 0.008179227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003150719 0.005086522 -0.002315019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005819979 0.002539414 -0.006189470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003458616 -0.002431869 -0.004548604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007719924 -0.003530823 0.001984016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006293607 0.000534660 -0.000548673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002364830 -0.002039011 0.007936173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001362360 -0.006502630 -0.003495555</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.133697966</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016423366</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">-927.150752130550</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150839699563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087569013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150839354920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000344643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150830646715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008708204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150830933318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000286603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150830807721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000125598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150831060320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150831075627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150831075894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150831075890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150831075936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-927.150831076</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">9.228148717276e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.634673036049e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.553206482897e+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=259882033.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156010 IEndB=      156010 NGot=   939524096 MDV=   684473756</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473756 LenY=   684428371</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=  22578 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="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-76.408740 -18.690961 -9.913431 -9.908125 -9.906796 -9.905827 -9.905292 -9.905139 -9.898629 -9.896451 -9.895370 -9.883029 -9.882072 -9.863736 -9.863482 -6.384008 -4.600474 -4.599288 -4.599204 -0.830685 -0.763856 -0.730388 -0.725332 -0.665292 -0.645121 -0.633182 -0.616014 -0.604419 -0.603469 -0.534316 -0.516948 -0.506092 -0.502425 -0.475207 -0.438561 -0.425776 -0.410650 -0.405527 -0.394716 -0.382971 -0.380004 -0.373885 -0.370271 -0.361109 -0.348695 -0.340265 -0.328672 -0.325901 -0.316392 -0.311212 -0.303236 -0.301613 -0.299360 -0.294148 -0.288924 -0.283949 -0.283271 -0.282376 -0.281088 -0.277119 -0.276151 -0.272538 -0.182682 -0.180508 0.031096 0.043250 0.050883 0.057719 0.065867 0.081184 0.086634 0.095468 0.100810 0.105666 0.111257 0.118464 0.121663 0.125931 0.128471 0.132278 0.138657 0.143413 0.148450 0.156102 0.160009 0.161837 0.167641 0.170886 0.175144 0.180602 0.186056 0.186795 0.190286 0.195060 0.200115 0.203660 0.210292 0.212356 0.224702 0.228001 0.229642 0.235030 0.242402 0.252034 0.256402 0.268049 0.269650 0.282550 0.284681 0.289519 0.293441 0.296621 0.304597 0.311123 0.313259 0.324374 0.328669 0.335476 0.340241 0.346597 0.348057 0.360940 0.368752 0.381835 0.384065 0.390785 0.399642 0.410057 0.418346 0.428336 0.437235 0.443011 0.454110 0.458434 0.470622 0.482564 0.483206 0.490180 0.503195 0.509858 0.524729 0.584805 0.587506 0.609214 0.645901 0.678703 0.692648 0.775881 0.803778 0.823749 0.839178 0.845223 0.857134 0.878403 0.886632 0.916468 0.939710 0.947692 0.954718 0.967253 0.970772 0.986431 1.006832 1.017547 1.024431 1.031820 1.055531 1.060493 1.063559 1.069725 1.076434 1.096949 1.118296 1.134463 1.141639 1.145732 1.159293 1.178055 1.186058 1.200075 1.210564 1.225077 1.227958 1.233979 1.260625 1.274776 1.296049 1.312138 1.354977 1.380575 1.391189 1.495664 1.611363 4.852124 4.897665 4.917272 6.474781 22.482462 22.507042 22.516150 22.599956 22.610711 22.630046 22.638121 22.650195 22.652576 22.662403 22.679075 22.683981 22.690054 41.557857 166.876327</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">106.131767 29.120231 15.957035 15.960331 15.960319 15.957842 15.955516 15.955612 15.958219 15.958154 15.958669 15.957095 15.957095 15.956745 15.956735 15.600677 14.663086 14.668003 14.668165 2.580397 1.359147 1.417130 1.337206 1.522262 1.401665 1.438771 1.394644 1.346840 1.346039 1.584816 1.303881 1.311268 1.251178 1.410125 0.916691 1.065084 1.008630 1.036647 1.047121 1.005055 1.001137 0.992308 1.048887 1.114392 1.063076 1.202892 1.029902 1.092368 1.220732 1.207311 1.284813 1.337630 1.288570 1.164598 1.324967 1.280989 1.305642 1.224155 1.239581 1.420807 1.708741 1.275449 2.093329 2.099267 2.265584 1.624586 1.626361 1.772042 1.210813 1.114133 1.081138 1.126432 1.097865 1.139078 1.158778 1.153480 1.058354 1.071756 1.171674 1.126803 1.180006 1.130481 1.178600 1.259794 1.139572 1.224497 1.059244 1.059568 1.044798 1.158728 1.074950 1.279566 1.200949 1.012848 1.191480 1.031825 1.272856 1.330682 1.303192 1.344011 1.279097 1.341585 1.605474 1.418065 1.316677 1.351668 1.448321 1.340274 1.315327 1.469730 1.470697 1.440798 1.552348 1.477529 1.308961 1.565896 1.421170 1.120009 1.400128 1.509384 1.362244 1.656638 1.847596 1.399011 1.531237 1.581148 2.021224 1.993813 2.140369 1.933107 2.730237 2.365400 2.361473 2.445374 2.272192 2.240201 2.237397 2.248531 2.193933 2.054116 2.076899 2.109932 1.956859 1.906926 2.044004 2.093881 2.650046 2.445706 2.489755 2.774946 2.584960 2.534865 2.725855 2.931971 2.931185 2.995537 2.837053 2.922498 3.029309 3.040415 3.065589 2.953598 3.044268 2.973209 2.977064 2.875853 2.690032 2.639995 2.682313 2.669378 2.743168 2.650690 2.639080 2.608289 2.597829 2.735082 2.752678 2.740603 2.644391 2.760367 2.724575 2.692721 2.714153 2.717635 2.642298 2.680959 2.838403 2.718052 2.843035 2.918068 2.859666 2.901989 4.877703 11.548144 11.498540 11.481781 25.569251 57.419438 57.413548 57.413501 57.409383 57.410602 57.398913 57.397293 57.396304 57.397312 57.371537 57.375234 57.375071 57.374655 105.847562 431.642909</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.228148717276D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11895.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-28T09:50:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">P O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">1.215713 -0.692625 -0.516207 -0.451386 -0.422190 -0.427901 -0.469889 -0.781360 -0.802673 -0.017627 -0.031184 -0.683709 -0.712071 -0.683948 -0.711782 0.285012 0.227904 0.252472 0.236820 0.228163 0.215124 0.230394 0.224406 0.220244 0.240400 0.268375 0.238052 0.272592 0.210990 0.211339 0.196390 0.214724 0.260200 0.212545 0.206210 0.222644 0.262839 0.214464 0.194812 0.224408 0.205513 0.211803</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.90583 -9.90529 -9.90514 -9.89863 -9.89645 -9.89537 -9.88303 -9.88207 -9.86374 -9.86348 -6.38401 -4.60047 -4.59929 -4.59920 -0.83069 -0.76386 -0.73039 -0.72533 -0.66529 -0.64512 -0.63318 -0.61601 -0.60442 -0.60347 -0.53432 -0.51695 -0.50609 -0.50243 -0.47521 -0.43856 -0.42578 -0.41065 -0.40553 -0.39472 -0.38297 -0.38000 -0.37388 -0.37027 -0.36111 -0.34869 -0.34027 -0.32867 -0.32590 -0.31639 -0.31121 -0.30324 -0.30161 -0.29936 -0.29415 -0.28892 -0.28395 -0.28327 -0.28238 -0.28109 -0.27712 -0.27615 -0.27254 -0.18268 -0.18051</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">0.03110 0.04325 0.05088 0.05772 0.06587 0.08118 0.08663 0.09547 0.10081 0.10567 0.11126 0.11846 0.12166 0.12593 0.12847 0.13228 0.13866 0.14341 0.14845 0.15610 0.16001 0.16184 0.16764 0.17089 0.17514 0.18060 0.18606 0.18680 0.19029 0.19506 0.20011 0.20366 0.21029 0.21236 0.22470 0.22800 0.22964 0.23503 0.24240 0.25203 0.25640 0.26805 0.26965 0.28255 0.28468 0.28952 0.29344 0.29662 0.30460 0.31112 0.31326 0.32437 0.32867 0.33548 0.34024 0.34660 0.34806 0.36094 0.36875 0.38184 0.38406 0.39078 0.39964 0.41006 0.41835 0.42834 0.43724 0.44301 0.45411 0.45843 0.47062 0.48256 0.48321 0.49018 0.50320 0.50986 0.52473 0.58480 0.58751 0.60921 0.64590 0.67870 0.69265 0.77588 0.80378 0.82375 0.83918 0.84522 0.85713 0.87840 0.88663 0.91647 0.93971 0.94769 0.95472 0.96725 0.97077 0.98643 1.00683 1.01755 1.02443 1.03182 1.05553 1.06049 1.06356 1.06972 1.07643 1.09695 1.11830 1.13446 1.14164 1.14573 1.15929 1.17805 1.18606 1.20007 1.21056 1.22508 1.22796 1.23398 1.26062 1.27478 1.29605 1.31214 1.35498 1.38057 1.39119 1.49566 1.61136 4.85212 4.89767 4.91727 6.47478 22.48246 22.50704 22.51615 22.59996 22.61071 22.63005 22.63812 22.65019 22.65258 22.66240 22.67907 22.68398 22.69005 41.55786 166.87633</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="212">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-76.40874 -18.69096 -9.91343 -9.90812 -9.90680 -9.90583 -9.90529 -9.90514 -9.89863 -9.89645 -9.89537 -9.88303 -9.88207 -9.86374 -9.86348 -6.38401 -4.60047 -4.59929 -4.59920 -0.83069 -0.76386 -0.73039 -0.72533 -0.66529 -0.64512 -0.63318 -0.61601 -0.60442 -0.60347 -0.53432 -0.51695 -0.50609 -0.50243 -0.47521 -0.43856 -0.42578 -0.41065 -0.40553 -0.39472 -0.38297 -0.38000 -0.37388 -0.37027 -0.36111 -0.34869 -0.34027 -0.32867 -0.32590 -0.31639 -0.31121 -0.30324 -0.30161 -0.29936 -0.29415 -0.28892 -0.28395 -0.28327 -0.28238 -0.28109 -0.27712 -0.27615 -0.27254 -0.18268 -0.18051 0.03110 0.04325 0.05088 0.05772 0.06587 0.08118 0.08663 0.09547 0.10081 0.10567 0.11126 0.11846 0.12166 0.12593 0.12847 0.13228 0.13866 0.14341 0.14845 0.15610 0.16001 0.16184 0.16764 0.17089 0.17514 0.18060 0.18606 0.18680 0.19029 0.19506 0.20011 0.20366 0.21029 0.21236 0.22470 0.22800 0.22964 0.23503 0.24240 0.25203 0.25640 0.26805 0.26965 0.28255 0.28468 0.28952 0.29344 0.29662 0.30460 0.31112 0.31326 0.32437 0.32867 0.33548 0.34024 0.34660 0.34806 0.36094 0.36875 0.38184 0.38406 0.39078 0.39964 0.41006 0.41835 0.42834 0.43724 0.44301 0.45411 0.45843 0.47062 0.48256 0.48321 0.49018 0.50320 0.50986 0.52473 0.58480 0.58751 0.60921 0.64590 0.67870 0.69265 0.77588 0.80378 0.82375 0.83918 0.84522 0.85713 0.87840 0.88663 0.91647 0.93971 0.94769 0.95472 0.96725 0.97077 0.98643 1.00683 1.01755 1.02443 1.03182 1.05553 1.06049 1.06356 1.06972 1.07643 1.09695 1.11830 1.13446 1.14164 1.14573 1.15929 1.17805 1.18606 1.20007 1.21056 1.22508 1.22796 1.23398 1.26062 1.27478 1.29605 1.31214 1.35498 1.38057 1.39119 1.49566 1.61136 4.85212 4.89767 4.91727 6.47478 22.48246 22.50704 22.51615 22.59996 22.61071 22.63005 22.63812 22.65019 22.65258 22.66240 22.67907 22.68398 22.69005 41.55786 166.87633</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">0.74224 1.22730 0.95472 1.02577 0.98637 0.50273 1.83074 1.83061 1.83071 0.16511 0.16516 0.16456 0.57946 0.57800 0.58120 0.33252 0.35760 0.10590 1.13268 0.85916 0.95317 1.03521 1.18118 1.19318 0.94419 0.50334 0.50981 0.37595 1.17435 0.81407 0.70523 0.73715 0.86358 0.89752 0.85924 0.17414 0.14779 0.10812 1.17432 0.81421 0.72350 0.62996 0.89018 0.85460 0.90326 0.17177 0.10815 0.15165 1.17432 0.81422 0.72350 0.62670 0.87506 0.90152 0.87379 0.10412 0.18935 0.11951 1.17433 0.81428 0.72499 0.61491 0.88677 0.89483 0.86364 0.17016 0.15699 0.11977 1.17433 0.81422 0.72542 0.62500 0.87842 0.88815 0.87911 0.12878 0.16944 0.15300 1.17429 0.81414 0.70659 0.78193 0.91993 0.86779 0.88462 0.23126 0.12989 0.19548 1.17429 0.81416 0.70585 0.78597 0.87828 0.89400 0.90020 0.14063 0.22510 0.21429 1.17436 0.81417 0.72550 0.53877 0.89593 0.83270 0.86732 0.12652 0.00884 0.02861 1.17436 0.81417 0.72549 0.54099 0.82860 0.90259 0.86457 0.03049 0.12321 0.00231 1.17425 0.81432 0.72338 0.70393 0.88154 0.92506 0.90046 0.17072 0.22455 0.18556 1.17428 0.81430 0.72604 0.69359 0.91462 0.89321 0.88765 0.22422 0.18937 0.17803 1.17425 0.81432 0.72364 0.70300 0.92468 0.90662 0.87511 0.22886 0.20340 0.15241 1.17428 0.81430 0.72582 0.69431 0.90372 0.90026 0.89169 0.20539 0.20088 0.18715 0.51070 0.22039 0.51549 0.25038 0.51495 0.24308 0.51537 0.25678 0.51513 0.26556 0.51556 0.27125 0.51551 0.26522 0.51447 0.27832 0.51496 0.26110 0.50836 0.25566 0.50596 0.24786 0.50865 0.24658 0.50698 0.24919 0.51629 0.28106 0.51531 0.27558 0.51181 0.28600 0.51004 0.30249 0.50208 0.20335 0.50993 0.28253 0.51184 0.28231 0.51048 0.26963 0.50214 0.20400 0.51028 0.30570 0.51174 0.28395 0.51051 0.26896 0.51180 0.28097 0.51004 0.28438</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">P O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">1.039310 -0.687868 -0.481199 -0.421600 -0.402093 -0.420658 -0.435864 -0.705915 -0.732773 -0.012742 -0.006770 -0.703775 -0.695306 -0.706283 -0.697817 0.268912 0.234126 0.241973 0.227848 0.219310 0.213191 0.219269 0.207209 0.223941 0.235979 0.246176 0.244767 0.243836 0.202651 0.209117 0.202193 0.187468 0.294573 0.207539 0.205848 0.219894 0.293860 0.184020 0.204314 0.220528 0.207233 0.205581</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.01932106e-01 -3.77489530e-01 1.59442716e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7841 -0.9595 4.0526</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5307</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.6718 -101.2152 -112.2720</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1306 4.1117 2.3461</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7145 3.1712 -7.8857 -0.1306 4.1117 2.3461</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.9131 -13.2746 17.1585 -9.7787 -3.3761 -2.0420 -14.1064 -8.8781 -1.2790 3.6024</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2670.8963 -2827.9331 -831.5525 -25.5743 43.2182 -35.8665 -97.6939 55.1168 -70.3038 -935.5385 -588.7767 -622.8459 -13.7038 18.4297 -5.4582</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-927.1508311</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.862E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.832E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.5051335,2.3576755,-5.862809,-0.0970775,3.0569222,1.7442449</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H27O1P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7019321 -0.3774895 1.5944272</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.20856593"
                        y3="0.19853591"
                        z3="-0.32611946">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003485 -0.000020862 0.000105535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003205 0.000031625 -0.000039663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000071127 -0.000003153 -0.000009194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000028622 0.000004861 0.000017778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000039674 -0.000024426 -0.000025176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011043 0.000001348 0.000042662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000024053 -0.000001479 -0.000020468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007883 -0.000024761 -0.000020804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017709 0.000020063 -0.000031684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007337 -0.000001028 -0.000006264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007826 -0.000001298 -0.000045892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012751 0.000000001 -0.000009953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010108 -0.000004656 0.000010271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004795 -0.000003133 0.000028559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000107 -0.000005581 0.000007487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000029953 0.000002539 -0.000003584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000014510 0.000009940 -0.000029802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006341 -0.000003972 -0.000008000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008657 0.000013881 0.000003488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002136 0.000017210 0.000016775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014199 -0.000008066 -0.000012335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005052 -0.000014361 -0.000005841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001001 -0.000008075 0.000013756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001036 -0.000006060 0.000010666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009372 -0.000000249 0.000004755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003000 0.000008376 -0.000002533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000023709 0.000000555 0.000015547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011561 0.000001154 -0.000004222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006728 -0.000003687 0.000001261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000936 0.000018707 0.000003873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001959 0.000016585 -0.000014720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000019401 0.000000417 -0.000012057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010500 -0.000007594 -0.000011975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000851 0.000001100 -0.000003495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000008565 0.000003086 -0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003013 0.000000768 -0.000008903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002206 0.000012352 0.000015962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003577 -0.000028458 0.000011592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000025316 -0.000000929 0.000000265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000007978 0.000001420 0.000003944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001450 0.000005992 0.000002375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000006571 -0.000000156 0.000010101</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.66295024"
                        y3="0.48728985"
                        z3="-1.86107538"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.59618694"
                        y3="-0.37503808"
                        z3="-0.22317675"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.89346708"
                        y3="-1.56342366"
                        z3="-1.19159467"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.09781698"
                        y3="-0.84959074"
                        z3="1.16504902"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.00761623"
                        y3="-2.41108422"
                        z3="-0.48668151"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.38983753"
                        y3="-1.62489913"
                        z3="0.80195953"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.34111158"
                        y3="1.70696828"
                        z3="0.82217249"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.23371348"
                        y3="-1.13623405"
                        z3="0.56254093"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19797742"
                        y3="3.02917559"
                        z3="0.21564392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.72173804"
                        y3="-1.17486871"
                        z3="0.12209338"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.7455139"
                        y3="3.5631303"
                        z3="-0.88910569"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.39875328"
                        y3="4.07751339"
                        z3="1.33732878"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8662298"
                        y3="-1.77352273"
                        z3="-1.29762757"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.55518613"
                        y3="-1.96959159"
                        z3="1.15652456"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.19804604"
                        y3="0.50177996"
                        z3="-0.53671588"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.98803692"
                        y3="-2.17464788"
                        z3="-1.36400728"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.2051026"
                        y3="-1.18874236"
                        z3="-2.18001822"/>
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                        id="a19"
                        x3="-2.27986978"
                        y3="-0.01735388"
                        z3="1.86868209"/>
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                        x3="-1.36883236"
                        y3="-1.53914111"
                        z3="1.63506981"/>
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                        x3="-2.61630745"
                        y3="-3.40996677"
                        z3="-0.2180201"/>
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                        id="a22"
                        x3="-3.88190834"
                        y3="-2.57174046"
                        z3="-1.1415996"/>
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                        id="a23"
                        x3="-4.20261184"
                        y3="-0.90527042"
                        z3="0.58576506"/>
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                        id="a24"
                        x3="-3.73640455"
                        y3="-2.2840992"
                        z3="1.61790108"/>
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                        id="a25"
                        x3="-0.20607947"
                        y3="1.44174475"
                        z3="1.74857576"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.41101278"
                        y3="1.82095766"
                        z3="1.08639076"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.14911117"
                        y3="-0.9223431"
                        z3="1.64595421"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.75965562"
                        y3="-2.11945247"
                        z3="0.37659563"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.18830995"
                        y3="2.82876466"
                        z3="-0.24644196"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.10873094"
                        y3="-0.13438529"
                        z3="0.09210593"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.32301344"
                        y3="4.47274807"
                        z3="-1.35487522"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.73031738"
                        y3="3.83002055"
                        z3="-0.45699051"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.90106213"
                        y3="2.79713687"
                        z3="-1.66921728"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.56164735"
                        y3="4.29278859"
                        z3="1.84415251"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.11806945"
                        y3="3.72856734"
                        z3="2.10262327"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.77732653"
                        y3="5.02838309"
                        z3="0.91866264"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.26723702"
                        y3="-1.19144477"
                        z3="-2.01982917"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.52242083"
                        y3="-2.82696636"
                        z3="-1.30955846"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.92408622"
                        y3="-1.75995715"
                        z3="-1.61936843"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.61824969"
                        y3="-2.00492415"
                        z3="0.85407134"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.50053069"
                        y3="-1.51613085"
                        z3="2.16454232"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.19267639"
                        y3="-3.01308571"
                        z3="1.23111811"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.11226099999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H27OP/c1-11(2)9-15(14,10-12(3)4)13-7-5-6-8-13/h11-13H,5-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,4,5,8,9,10,11,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5s6;s1;s1;s8;s9;s10;s10;s11;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000099408</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H27OP)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.20857"
                        y3="0.19854"
                        z3="-0.32612"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.66295"
                        y3="0.48729"
                        z3="-1.86108"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.59619"
                        y3="-0.37504"
                        z3="-0.22318"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.89347"
                        y3="-1.56342"
                        z3="-1.19159"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.09782"
                        y3="-0.84959"
                        z3="1.16505"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.00762"
                        y3="-2.41108"
                        z3="-0.48668"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.38984"
                        y3="-1.6249"
                        z3="0.80196"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.34111"
                        y3="1.70697"
                        z3="0.82217"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.23371"
                        y3="-1.13623"
                        z3="0.56254"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.19798"
                        y3="3.02918"
                        z3="0.21564"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.72174"
                        y3="-1.17487"
                        z3="0.12209"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.74551"
                        y3="3.56313"
                        z3="-0.88911"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.39875"
                        y3="4.07751"
                        z3="1.33733"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.86623"
                        y3="-1.77352"
                        z3="-1.29763"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.55519"
                        y3="-1.96959"
                        z3="1.15653"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.19805"
                        y3="0.50178"
                        z3="-0.53672"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.98804"
                        y3="-2.17465"
                        z3="-1.36401"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.2051"
                        y3="-1.18874"
                        z3="-2.18002"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.27987"
                        y3="-0.01735"
                        z3="1.86868"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.36883"
                        y3="-1.53914"
                        z3="1.63507"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.61631"
                        y3="-3.40997"
                        z3="-0.21802"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.88191"
                        y3="-2.57174"
                        z3="-1.1416"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.20261"
                        y3="-0.90527"
                        z3="0.58577"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.73641"
                        y3="-2.2841"
                        z3="1.6179"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.20608"
                        y3="1.44175"
                        z3="1.74858"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.41101"
                        y3="1.82096"
                        z3="1.08639"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.14911"
                        y3="-0.92234"
                        z3="1.64595"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.75966"
                        y3="-2.11945"
                        z3="0.3766"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.18831"
                        y3="2.82877"
                        z3="-0.24644"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.10873"
                        y3="-0.13439"
                        z3="0.09211"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.32301"
                        y3="4.47275"
                        z3="-1.35488"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.73032"
                        y3="3.83002"
                        z3="-0.45699"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.90106"
                        y3="2.79714"
                        z3="-1.66922"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.56165"
                        y3="4.29279"
                        z3="1.84415"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.11807"
                        y3="3.72857"
                        z3="2.10262"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.77733"
                        y3="5.02838"
                        z3="0.91866"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.26724"
                        y3="-1.19145"
                        z3="-2.01983"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.52242"
                        y3="-2.82697"
                        z3="-1.30956"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.92409"
                        y3="-1.75996"
                        z3="-1.61937"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.61825"
                        y3="-2.00492"
                        z3="0.85407"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.50053"
                        y3="-1.51613"
                        z3="2.16454"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.19268"
                        y3="-3.01309"
                        z3="1.23112"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
               </bondArray>
               <formula concise="C 13 H 27 O 1 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.11226099999993</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/C13H27OP/c1-11(2)9-15(14,10-12(3)4)13-7-5-6-8-13/h11-13H,5-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,4,5,8,9,10,11,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5s6;s1;s1;s8;s9;s10;s10;s11;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-31557.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=000099408-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">000099408</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">31 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000383 0.000095 0.086635 0.026768</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">-2.504897e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1231.5008471872</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="0.208566"
                                 y3="0.198536"
                                 z3="-0.326119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.66295"
                                 y3="0.48729"
                                 z3="-1.861075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.596187"
                                 y3="-0.375038"
                                 z3="-0.223177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.893467"
                                 y3="-1.563424"
                                 z3="-1.191595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.097817"
                                 y3="-0.849591"
                                 z3="1.165049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.007616"
                                 y3="-2.411084"
                                 z3="-0.486682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.389838"
                                 y3="-1.624899"
                                 z3="0.80196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.341112"
                                 y3="1.706968"
                                 z3="0.822172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.233713"
                                 y3="-1.136234"
                                 z3="0.562541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.197977"
                                 y3="3.029176"
                                 z3="0.215644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.721738"
                                 y3="-1.174869"
                                 z3="0.122093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.745514"
                                 y3="3.56313"
                                 z3="-0.889106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.398753"
                                 y3="4.077513"
                                 z3="1.337329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.86623"
                                 y3="-1.773523"
                                 z3="-1.297628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.555186"
                                 y3="-1.969592"
                                 z3="1.156525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.198046"
                                 y3="0.50178"
                                 z3="-0.536716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.988037"
                                 y3="-2.174648"
                                 z3="-1.364007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.205103"
                                 y3="-1.188742"
                                 z3="-2.180018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.27987"
                                 y3="-0.017354"
                                 z3="1.868682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.368832"
                                 y3="-1.539141"
                                 z3="1.63507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.616307"
                                 y3="-3.409967"
                                 z3="-0.21802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.881908"
                                 y3="-2.57174"
                                 z3="-1.1416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.202612"
                                 y3="-0.90527"
                                 z3="0.585765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.736405"
                                 y3="-2.284099"
                                 z3="1.617901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.206079"
                                 y3="1.441745"
                                 z3="1.748576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.411013"
                                 y3="1.820958"
                                 z3="1.086391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.149111"
                                 y3="-0.922343"
                                 z3="1.645954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.759656"
                                 y3="-2.119452"
                                 z3="0.376596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.18831"
                                 y3="2.828765"
                                 z3="-0.246442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.108731"
                                 y3="-0.134385"
                                 z3="0.092106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.323013"
                                 y3="4.472748"
                                 z3="-1.354875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.730317"
                                 y3="3.830021"
                                 z3="-0.456991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.901062"
                                 y3="2.797137"
                                 z3="-1.669217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.561647"
                                 y3="4.292789"
                                 z3="1.844153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.118069"
                                 y3="3.728567"
                                 z3="2.102623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.777327"
                                 y3="5.028383"
                                 z3="0.918663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.267237"
                                 y3="-1.191445"
                                 z3="-2.019829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.522421"
                                 y3="-2.826966"
                                 z3="-1.309558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.924086"
                                 y3="-1.759957"
                                 z3="-1.619368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.61825"
                                 y3="-2.004924"
                                 z3="0.854071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.500531"
                                 y3="-1.516131"
                                 z3="2.164542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.192676"
                                 y3="-3.013086"
                                 z3="1.231118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 27 O 1 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.11226099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H27OP/c1-11(2)9-15(14,10-12(3)4)13-7-5-6-8-13/h11-13H,5-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,4,5,8,9,10,11,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5s6;s1;s1;s8;s9;s10;s10;s11;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.626633 0.000000 1.896501 2.920620 0.000000 2.876125 3.344981 1.561560 0.000000 2.939652 4.308888 1.550485 2.470848 0.000000 4.144843 4.874688 2.491395 1.567405 2.448308 0.000000 4.188793 5.289441 2.414589 2.493425 1.549921 1.557170 0.000000 1.900397 2.964964 3.029956 4.443429 3.549920 5.466757 5.002173 0.000000 1.903222 2.972459 3.033992 3.610919 3.397686 4.551372 4.655463 2.991311 0.000000 2.910551 3.393397 3.706242 5.093818 4.422171 6.163097 5.673813 1.551363 4.418225 0.000000 2.898822 3.306711 4.404931 4.814236 4.941829 5.892736 6.165720 3.802956 1.552323 5.119324 0.000000 3.453369 3.226815 4.629924 5.773844 5.637037 7.066765 6.846640 2.556824 4.942635 1.547823 5.232267 0.000000 4.264078 4.924094 4.867673 6.360015 5.214677 7.227384 6.461479 2.536192 5.518007 1.548386 6.229107 2.555572 0.000000 3.449061 3.206741 4.798267 4.765512 5.617846 5.963739 6.600663 4.794120 2.555676 5.894512 1.547537 5.757099 7.199843 0.000000 4.254278 4.848423 5.566222 5.946971 5.762891 6.779780 6.962606 4.894809 2.537034 6.321327 1.547989 6.533749 7.227296 2.556554 0.000000 2.434767 3.152687 1.108761 2.187853 2.175374 3.023687 2.781220 3.121919 3.958336 3.309691 5.239223 4.261524 4.419883 5.603827 6.486480 0.000000 2.853256 3.171553 2.215837 1.105949 3.063252 2.214566 3.280592 4.648974 3.118664 5.495387 4.119524 6.012722 6.836226 3.875652 5.199616 3.051524 0.000000 3.344739 3.337145 2.205021 1.102036 3.363927 2.237305 3.238213 4.886869 4.398846 5.249627 5.438168 5.740460 6.585444 5.180637 6.702475 2.357617 1.766107 0.000000 3.325067 4.777650 2.229627 3.450353 1.104926 3.436175 2.225787 3.307267 3.911926 4.043286 5.422776 5.438585 4.537496 6.292217 6.194052 2.462140 4.095489 4.215414 0.000000 3.058426 4.523007 2.204520 2.875042 1.108070 2.819172 2.187668 3.757916 2.843570 4.924956 4.376592 6.072487 5.707583 5.156685 4.965908 3.093478 3.089229 3.921355 1.788966 0.000000 4.583982 5.351800 3.201791 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H27OP</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="0.199619"
                                 y3="0.112454"
                                 z3="0.316815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.57476"
                                 y3="0.518137"
                                 z3="1.846724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.05892"
                                 y3="-1.304873"
                                 z3="0.253694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.30994"
                                 y3="-1.022818"
                                 z3="1.144684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.629742"
                                 y3="-1.66749"
                                 z3="-1.141539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.505175"
                                 y3="-1.742621"
                                 z3="0.430503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.88393"
                                 y3="-2.502569"
                                 z3="-0.778345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.68308"
                                 y3="-0.462708"
                                 z3="-0.722435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.551473"
                                 y3="1.525917"
                                 z3="-0.712864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.63606"
                                 y3="-1.448557"
                                 z3="0.003276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.00322"
                                 y3="2.928079"
                                 z3="-0.344133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.456201"
                                 y3="-0.727961"
                                 z3="1.100484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.562421"
                                 y3="-2.138077"
                                 z3="-1.028187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.551289"
                                 y3="3.404558"
                                 z3="1.019817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.327859"
                                 y3="3.936763"
                                 z3="-1.470726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.52303"
                                 y3="-2.187482"
                                 z3="0.657642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.502878"
                                 y3="0.062773"
                                 z3="1.230661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.144723"
                                 y3="-1.388635"
                                 z3="2.171019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.912702"
                                 y3="-2.222192"
                                 z3="-1.77322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.93533"
                                 y3="-0.756499"
                                 z3="-1.69338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.24086"
                                 y3="-0.998859"
                                 z3="0.071817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.042309"
                                 y3="-2.426684"
                                 z3="1.110693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.57307"
                                 y3="-3.520201"
                                 z3="-0.47339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.586909"
                                 y3="-2.608019"
                                 z3="-1.623988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.261745"
                                 y3="-0.919091"
                                 z3="-1.640137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.239138"
                                 y3="0.446334"
                                 z3="-1.025647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.338974"
                                 y3="1.284567"
                                 z3="-1.772715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.650384"
                                 y3="1.507693"
                                 z3="-0.578382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.024412"
                                 y3="-2.235857"
                                 z3="0.493677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.108041"
                                 y3="2.859107"
                                 z3="-0.255348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.088248"
                                 y3="-1.449739"
                                 z3="1.650398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.124651"
                                 y3="0.029381"
                                 z3="0.645073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.784879"
                                 y3="-0.218905"
                                 z3="1.814419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.177476"
                                 y3="-1.387275"
                                 z3="-1.560716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.98635"
                                 y3="-2.705636"
                                 z3="-1.783748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.252352"
                                 y3="-2.840004"
                                 z3="-0.524157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.302377"
                                 y3="2.673666"
                                 z3="1.809135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.652202"
                                 y3="3.521118"
                                 z3="0.969891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.120011"
                                 y3="4.385286"
                                 z3="1.293554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.061974"
                                 y3="4.940762"
                                 z3="-1.22003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.111405"
                                 y3="3.630546"
                                 z3="-2.439225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.423202"
                                 y3="4.026075"
                                 z3="-1.605278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 27 O 1 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">203.11226099999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H27OP/c1-11(2)9-15(14,10-12(3)4)13-7-5-6-8-13/h11-13H,5-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,4,5,8,9,10,11,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5s6;s1;s1;s8;s9;s10;s10;s11;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4482225 0.4232931 0.2719287</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= 11026 NPrTT= 53045 LenC2= 10225 LenP2D= 31851.</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= 212 RedAO= T EigKep= 1.71D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 207 207 207 207 207 MxSgAt= 42 MxSgA2= 42.</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">-926.534944398114</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.294999159061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.239945239054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.794310052441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.499310893380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-926.896338519409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102028466968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.121308638470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224970119062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.149323320985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028014682515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150453363711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001130042725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150800572581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000347208871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150816888621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016316039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150859853578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042964957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150860033720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150860218129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150860383346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150860445936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150860446720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150860446755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-927.150860446715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-927.150860447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.228146567690e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.634672931247e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.553206566844e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=259882393.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156370 IEndB=      156370 NGot=   939524096 MDV=   684473396</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473396 LenY=   684428011</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 939523460 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=259738104.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 1.71D+02 3.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 3.28D+01 1.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.58D-02 5.56D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.29D-05 3.77D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 6.93D-10 4.23D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 6.38D-14 4.49D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 557 with 129 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 166.22 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">176.696 0.237 173.611 -0.233 2.935 148.365</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">264.814 0.984 262.902 5.915 6.991 278.300</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">PT3070S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-28T10:04:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-76.40876 -18.69091 -9.91346 -9.90812 -9.90681 -9.90582 -9.90531 -9.90515 -9.89862 -9.89646 -9.89536 -9.88302 -9.88208 -9.86373 -9.86349 -6.38402 -4.60048 -4.59930 -4.59922 -0.83067 -0.76385 -0.73039 -0.72534 -0.66530 -0.64512 -0.63318 -0.61602 -0.60441 -0.60347 -0.53432 -0.51695 -0.50609 -0.50242 -0.47521 -0.43856 -0.42577 -0.41065 -0.40553 -0.39472 -0.38298 -0.38001 -0.37388 -0.37027 -0.36111 -0.34870 -0.34027 -0.32867 -0.32590 -0.31639 -0.31121 -0.30323 -0.30161 -0.29936 -0.29415 -0.28892 -0.28394 -0.28327 -0.28237 -0.28109 -0.27712 -0.27615 -0.27254 -0.18265 -0.18049</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">0.03111 0.04326 0.05087 0.05771 0.06587 0.08119 0.08663 0.09546 0.10081 0.10567 0.11126 0.11847 0.12165 0.12593 0.12848 0.13229 0.13866 0.14341 0.14845 0.15609 0.16001 0.16184 0.16764 0.17088 0.17514 0.18060 0.18606 0.18679 0.19029 0.19506 0.20011 0.20367 0.21030 0.21236 0.22470 0.22800 0.22964 0.23503 0.24241 0.25204 0.25640 0.26805 0.26966 0.28255 0.28468 0.28952 0.29345 0.29662 0.30459 0.31113 0.31327 0.32437 0.32867 0.33549 0.34025 0.34659 0.34807 0.36093 0.36873 0.38184 0.38407 0.39080 0.39964 0.41006 0.41835 0.42833 0.43723 0.44300 0.45411 0.45841 0.47063 0.48253 0.48318 0.49019 0.50319 0.50985 0.52473 0.58478 0.58750 0.60923 0.64588 0.67867 0.69264 0.77593 0.80377 0.82371 0.83917 0.84520 0.85717 0.87841 0.88666 0.91647 0.93970 0.94769 0.95473 0.96725 0.97079 0.98643 1.00683 1.01755 1.02439 1.03182 1.05553 1.06049 1.06355 1.06972 1.07643 1.09694 1.11829 1.13446 1.14164 1.14573 1.15929 1.17805 1.18606 1.20008 1.21057 1.22507 1.22796 1.23398 1.26062 1.27478 1.29606 1.31214 1.35497 1.38060 1.39119 1.49567 1.61139 4.85213 4.89769 4.91727 6.47476 22.48246 22.50704 22.51615 22.59996 22.61071 22.63004 22.63812 22.65020 22.65257 22.66241 22.67907 22.68398 22.69005 41.55790 166.87631</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">P O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">1.039115 -0.687870 -0.481428 -0.421629 -0.401898 -0.420530 -0.435818 -0.706048 -0.732925 -0.012465 -0.006787 -0.703617 -0.695357 -0.706179 -0.697833 0.268962 0.234158 0.241998 0.227833 0.219301 0.213139 0.219246 0.207170 0.223921 0.236031 0.246246 0.244801 0.243887 0.202596 0.209130 0.202154 0.187434 0.294522 0.207537 0.205823 0.219890 0.293800 0.184030 0.204297 0.220537 0.207240 0.205587</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">P O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">1.039115 -0.687870 -0.212466 0.054527 0.045236 0.011855 -0.004726 -0.223771 -0.244236 0.190130 0.202343 -0.019507 -0.062108 -0.024051 -0.064470</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.54928419e-01 -5.98761014e-01 -1.58461842e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.76695754e+02 2.37453683e-01 1.73610859e+02 -2.32741678e-01 2.93454976e+00 1.48364566e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-15.6992 -0.0021 -0.0020 -0.0019 6.3201 8.5675 15.2796 16.2359 38.9696</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">-8.0903 15.8425 37.8407 49.7639 54.3234 76.8903 95.2461 144.8941 165.2341 175.4807 196.0750 201.0791 208.0658 220.7534 227.6465 238.5171 250.6755 284.3784 288.5709 333.5785 344.5285 371.4066 401.7827 411.2969 427.7598 452.0704 498.1437 591.0009 659.3729 694.0087 743.7733 783.6715 807.7712 813.3768 831.3481 845.8992 855.0867 889.9692 908.6074 921.2719 923.1471 937.7837 948.9997 952.4408 956.8335 957.1348 964.3365 969.0305 1003.1896 1054.2279 1061.5387 1063.3433 1089.6463 1115.1030 1119.5436 1138.7161 1164.4833 1178.9116 1180.6622 1195.2512 1209.3193 1215.0377 1229.4413 1235.3592 1238.5043 1255.4103 1268.0657 1291.5272 1303.4053 1308.5244 1311.5181 1314.6714 1321.2154 1334.3150 1338.8608 1376.5636 1378.4109 1393.5526 1396.3664 1424.2501 1429.7028 1466.7161 1467.6001 1467.8344 1468.6572 1470.5169 1470.7769 1476.7104 1478.3595 1479.2702 1492.0686 1496.5563 1499.4655 2958.2250 2961.5190 2962.6189 2965.3022 2965.6291 2966.0606 2979.1543 2983.0137 2987.8153 2993.9006 2996.3006 2999.3645 3015.0011 3045.4717 3048.9586 3052.2958 3055.8304 3057.1658 3059.1107 3062.9075 3064.2775 3069.2486 3069.6306 3070.0645 3079.4207 3081.5229 3089.0618</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">2.9581 2.6947 2.5338 2.9307 2.8871 2.4905 2.9507 3.4213 2.4631 2.7951 1.9016 1.4074 2.4794 1.1005 1.7954 1.9072 1.4124 2.1764 2.0942 3.8806 2.4909 2.3231 1.9486 1.9223 2.6684 3.8535 2.8670 2.3029 3.4744 3.6491 2.5378 1.4079 2.2093 2.4859 2.0275 1.7411 1.8552 2.8041 2.1544 1.1710 1.1666 2.3386 1.8597 1.6341 1.7073 2.7243 1.7764 1.8469 1.3289 2.0342 1.3428 1.5426 3.3164 1.9133 1.9817 1.3714 1.4582 1.7539 1.7759 1.4471 1.4274 1.4586 1.3101 1.3005 1.3023 1.2025 1.3151 1.1734 1.2695 1.3690 1.4647 1.4976 1.4373 1.3419 1.3134 1.2012 1.2036 1.2045 1.2009 1.0828 1.0818 1.0550 1.0525 1.0489 1.0806 1.0472 1.0845 1.0824 1.0501 1.0508 1.0933 1.0494 1.0482 1.0753 1.0483 1.0427 1.0364 1.0620 1.0428 1.0580 1.0588 1.0642 1.0609 1.0769 1.0668 1.0664 1.1029 1.1029 1.0981 1.0991 1.0990 1.1012 1.0993 1.0993 1.0991 1.0991 1.1033 1.1013 1.1010 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0001 0.0004 0.0021 0.0043 0.0050 0.0087 0.0158 0.0423 0.0396 0.0507 0.0431 0.0335 0.0632 0.0316 0.0548 0.0639 0.0523 0.1037 0.1027 0.2544 0.1742 0.1888 0.1853 0.1916 0.2877 0.4640 0.4192 0.4739 0.8900 1.0356 0.8272 0.5094 0.8493 0.9690 0.8256 0.7340 0.7992 1.3085 1.0479 0.5856 0.5858 1.2117 0.9868 0.8734 0.9209 1.4705 0.9733 1.0218 0.7880 1.3320 0.8915 1.0276 2.3200 1.4017 1.4634 1.0477 1.1650 1.4362 1.4586 1.2181 1.2300 1.2687 1.1667 1.1694 1.1770 1.1166 1.2459 1.1532 1.2707 1.3811 1.4844 1.5250 1.4783 1.4076 1.3872 1.3411 1.3474 1.3782 1.3796 1.2941 1.3028 1.3372 1.3356 1.3315 1.3733 1.3342 1.3822 1.3907 1.3522 1.3548 1.4341 1.3848 1.3885 5.5440 5.4172 5.3920 5.3694 5.5033 5.4051 5.5324 5.5511 5.5973 5.6027 5.6962 5.6543 5.7115 6.0271 6.0409 6.0278 6.0473 6.0517 6.0719 6.0761 6.0815 6.1004 6.1017 6.1268 6.1528 6.1600 6.1932</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.1353 0.2352 0.0891 0.0736 0.1369 0.0731 0.1379 6.3309 1.6057 4.9259 3.6172 1.8257 1.2050 0.6456 10.1500 6.3689 2.1045 0.8464 0.6867 1.8410 1.4516 3.7018 0.5101 0.2182 4.9226 31.7283 36.9054 0.8583 4.7297 19.3633 14.5899 2.3448 18.9881 17.5258 3.0488 9.2220 2.0330 0.7738 15.8823 4.3756 4.3030 19.6677 10.9726 3.4126 4.6545 27.8884 4.5981 4.8030 6.0040 0.5419 17.6733 9.1515 5.8851 13.9720 9.3982 22.9865 1.3660 20.7445 14.1421 1.4458 6.0818 1.6279 6.6538 3.4624 9.6127 2.0706 3.4876 0.9170 1.7052 1.1870 1.5897 2.1982 2.3480 4.8474 7.5711 15.5842 23.8551 33.3063 20.6410 5.3400 6.7462 2.4756 7.5310 11.4659 11.1066 5.3323 6.8851 5.3746 7.6952 3.7886 4.2386 19.7305 20.4324 8.8854 19.0064 50.5807 49.5423 35.3800 41.9190 12.4054 19.6073 25.5706 28.1788 21.7133 35.6432 36.5136 6.9396 6.2021 29.5843 16.9333 14.0073 18.3071 54.9285 79.8975 69.9412 56.4872 33.8829 6.9703 6.2380 61.5427</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">15 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                        id="a2"
                        x3="0.66295"
                        y3="0.48729"
                        z3="-1.861075"/>
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                        x3="-1.596187"
                        y3="-0.375038"
                        z3="-0.223177"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.893467"
                        y3="-1.563424"
                        z3="-1.191595"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.097817"
                        y3="-0.849591"
                        z3="1.165049"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.007616"
                        y3="-2.411084"
                        z3="-0.486682"/>
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                        y3="-1.624899"
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                  <atom elementType="C"
                        id="a8"
                        x3="0.341112"
                        y3="1.706968"
                        z3="0.822172"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.233713"
                        y3="-1.136234"
                        z3="0.562541"/>
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                        x3="-0.197977"
                        y3="3.029176"
                        z3="0.215644"/>
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                        x3="2.721738"
                        y3="-1.174869"
                        z3="0.122093"/>
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                        x3="0.745514"
                        y3="3.56313"
                        z3="-0.889106"/>
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                        id="a13"
                        x3="-0.398753"
                        y3="4.077513"
                        z3="1.337329"/>
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                        id="a14"
                        x3="2.86623"
                        y3="-1.773523"
                        z3="-1.297628"/>
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                        id="a15"
                        x3="3.555186"
                        y3="-1.969592"
                        z3="1.156525"/>
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                        x3="-2.198046"
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                        z3="-0.536716"/>
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                        z3="-2.180018"/>
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                        z3="1.868682"/>
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                        z3="1.63507"/>
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                        y3="1.441745"
                        z3="1.748576"/>
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                        id="a26"
                        x3="1.411013"
                        y3="1.820958"
                        z3="1.086391"/>
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                        id="a27"
                        x3="1.149111"
                        y3="-0.922343"
                        z3="1.645954"/>
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                        id="a28"
                        x3="0.759656"
                        y3="-2.119452"
                        z3="0.376596"/>
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                        id="a29"
                        x3="-1.18831"
                        y3="2.828765"
                        z3="-0.246442"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.108731"
                        y3="-0.134385"
                        z3="0.092106"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.323013"
                        y3="4.472748"
                        z3="-1.354875"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.730317"
                        y3="3.830021"
                        z3="-0.456991"/>
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                        id="a33"
                        x3="0.901062"
                        y3="2.797137"
                        z3="-1.669217"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.561647"
                        y3="4.292789"
                        z3="1.844153"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.118069"
                        y3="3.728567"
                        z3="2.102623"/>
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                        id="a36"
                        x3="-0.777327"
                        y3="5.028383"
                        z3="0.918663"/>
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                        id="a37"
                        x3="2.267237"
                        y3="-1.191445"
                        z3="-2.019829"/>
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                        id="a38"
                        x3="2.522421"
                        y3="-2.826966"
                        z3="-1.309558"/>
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                        id="a39"
                        x3="3.924086"
                        y3="-1.759957"
                        z3="-1.619368"/>
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                        id="a40"
                        x3="4.61825"
                        y3="-2.004924"
                        z3="0.854071"/>
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                        id="a41"
                        x3="3.500531"
                        y3="-1.516131"
                        z3="2.164542"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.192676"
                        y3="-3.013086"
                        z3="1.231118"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">203.11226099999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H27OP/c1-11(2)9-15(14,10-12(3)4)13-7-5-6-8-13/h11-13H,5-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,6,7,4,5,8,9,10,11,3,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s3;s4;s5s6;s1;s1;s8;s9;s10;s10;s11;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
