<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234190</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="2.45042"
                        y3="-0.43933"
                        z3="0.73511"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.41369"
                        y3="-0.60687"
                        z3="-0.59146"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.09612"
                        y3="-1.3199"
                        z3="1.87904"/>
                  <atom elementType="C"
                        id="a4"
                        x3="4.52656"
                        y3="0.77589"
                        z3="-0.43369"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.08563"
                        y3="-0.66144"
                        z3="-0.13002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.96694"
                        y3="1.74306"
                        z3="0.6490"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.53163"
                        y3="1.40585"
                        z3="1.03733"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.09276"
                        y3="1.21017"
                        z3="-1.83851"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.05159"
                        y3="-0.5144"
                        z3="-0.33321"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.22171"
                        y3="-0.22654"
                        z3="0.04644"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.71586"
                        y3="-0.31885"
                        z3="-0.09741"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.6085"
                        y3="-1.33281"
                        z3="0.59208"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.64032"
                        y3="0.39857"
                        z3="-1.14394"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.65018"
                        y3="1.16758"
                        z3="0.55609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.99549"
                        y3="-1.22105"
                        z3="0.7020"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.02644"
                        y3="0.48533"
                        z3="-1.01977"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.90974"
                        y3="-0.55402"
                        z3="-1.28554"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.16584"
                        y3="1.43232"
                        z3="1.97872"/>
                  <atom elementType="H"
                        id="a19"
                        x3="5.64409"
                        y3="0.82358"
                        z3="-0.38983"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.97929"
                        y3="-1.27941"
                        z3="-1.04049"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.80119"
                        y3="-1.19632"
                        z3="0.51954"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.02992"
                        y3="2.78732"
                        z3="0.28556"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.62454"
                        y3="1.71051"
                        z3="1.54242"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.30029"
                        y3="1.65755"
                        z3="2.08635"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.79139"
                        y3="1.94325"
                        z3="0.41806"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.00286"
                        y3="1.17456"
                        z3="-1.96702"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.41314"
                        y3="2.23358"
                        z3="-2.05931"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.52385"
                        y3="0.55813"
                        z3="-2.60679"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.56041"
                        y3="-0.98461"
                        z3="0.79975"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.05495"
                        y3="-2.03709"
                        z3="1.22178"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.09479"
                        y3="1.00555"
                        z3="-1.86104"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.7542"
                        y3="1.24639"
                        z3="0.5170"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.26846"
                        y3="1.95345"
                        z3="-0.12328"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.52033"
                        y3="-1.85021"
                        z3="1.4213"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.57765"
                        y3="1.18566"
                        z3="-1.64606"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.56308"
                        y3="-1.51692"
                        z3="-1.6798"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.99646"
                        y3="-0.61792"
                        z3="-1.16699"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.70521"
                        y3="0.20147"
                        z3="-2.05144"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.44924"
                        y3="2.43563"
                        z3="2.31445"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.58722"
                        y3="0.71494"
                        z3="2.69172"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.07303"
                        y3="1.35685"
                        z3="2.04986"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
               </bondArray>
               <formula concise="C15H23O2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.13306099999988</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/C15H23O2P/c1-4-13(3)14-5-7-15(8-6-14)17-18(16)10-9-12(2)11-18/h5-8,12-13H,4,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,17,14,15,16,12,13,6,7,5,4,10,11,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.1,18.4/rA:41P4OO1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s1s6;s4;s2;;s10;s9;s9;s10;s11s12;s11s13;s10;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/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-30605.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=000234190.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000234190</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="41">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 3 5 7 9 5 6 8 19 20 21 7 22 23 24 25 26 27 28 12 13 11 14 17 29 15 16 15 30 16 31 18 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.6919 1.4864 1.8633 1.8715 1.3895 1.5338 1.5559 1.5331 1.1194 1.1055 1.1046 1.5247 1.1075 1.1098 1.1033 1.1046 1.098 1.0949 1.096 1.4006 1.4034 1.5155 1.545 1.5345 1.1211 1.4043 1.4045 1.3958 1.095 1.3944 1.0864 1.526 1.1075 1.1067 1.0903 1.0893 1.0967 1.095 1.0951 1.0953 1.0957 1.0977</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="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 2 2 3 3 5 1 5 5 5 6 6 8 1 1 1 4 4 20 4 4 4 7 7 22 1 1 1 6 6 24 4 4 4 26 26 27 2 2 12 11 11 11 14 14 17 10 10 15 9 9 15 9 9 16 10 10 10 18 18 32 11 11 12 11 11 13 10 10 10 36 36 37 14 14 14 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">3 5 7 5 7 7 9 6 8 19 8 19 19 4 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 12 13 13 14 17 29 17 29 29 15 16 16 15 30 30 16 31 31 18 32 33 32 33 33 12 34 34 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">113.4955 99.3172 104.5263 119.7286 118.0428 98.8835 116.6393 109.9589 111.4407 108.6121 111.0871 107.7775 107.8381 103.4451 111.384 110.6839 112.8566 112.5809 106.0182 112.2317 109.7133 109.1978 110.2219 110.2601 104.9592 102.5781 111.6759 111.1023 112.8982 112.3619 106.3515 112.2673 111.517 111.2543 107.2877 106.803 107.4351 123.0871 114.7868 121.9663 111.213 110.4945 108.8313 110.7662 107.7415 107.6671 119.6573 121.0092 119.3335 118.2644 121.1652 120.5681 118.6292 119.8156 121.5464 112.0901 109.21 110.036 109.6913 109.8535 105.761 121.0883 119.9591 118.9524 120.7167 119.8219 119.4614 110.9577 111.3122 112.0933 107.5404 107.1725 107.5369 111.2576 111.7782 111.3756 107.5032 107.4993 107.1977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">3 5 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 5 5 5 1 1 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 22 22 22 23 23 23 2 2 13 13 2 2 12 12 14 14 17 17 29 29 11 11 11 17 17 17 29 29 29 11 11 11 14 14 14 29 29 29 10 10 16 16 10 10 15 15 9 9 30 30 9 9 31 31 10 10 10 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 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 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">9 9 9 4 20 21 4 20 21 4 20 21 6 24 25 6 24 25 6 24 25 12 13 1 20 21 1 20 21 1 20 21 7 22 23 7 22 23 7 22 23 26 27 28 26 27 28 26 27 28 1 24 25 1 24 25 1 24 25 15 30 15 30 16 31 16 31 15 16 15 16 15 16 18 32 33 18 32 33 18 32 33 36 37 38 36 37 38 36 37 38 12 34 12 34 13 35 13 35 11 34 11 34 11 35 11 35 39 40 41 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">50.9864 179.2495 -78.9697 94.5457 -26.9551 -144.6394 -141.4725 97.0267 -20.6576 -11.8881 -133.3888 108.9269 -111.3789 127.4443 8.882 121.4178 0.241 -118.3213 -9.2697 -130.4465 110.9912 -56.246 128.2718 29.9343 150.439 -89.5863 -93.6975 26.8072 146.782 147.6484 -91.8469 28.1278 -40.9185 -163.8148 81.6589 82.9193 -39.977 -154.5032 -159.1491 77.9546 -36.5717 59.9704 -179.5918 -59.6627 -63.0187 57.4191 177.3482 179.0864 -60.4757 59.4534 28.7572 149.0921 -90.6278 151.3662 -88.2989 31.9812 -93.217 27.1179 147.3979 -175.4002 5.1512 -0.2357 -179.6843 175.422 -3.5167 -0.1163 -179.055 116.004 -63.9962 -120.5535 59.4464 -2.533 177.4668 -65.9239 172.3066 56.6334 170.7889 49.0195 -66.6538 53.2665 -68.503 175.8238 52.9613 172.6868 -66.8203 176.6621 -63.6124 56.8805 -65.7698 53.9556 174.4486 179.8499 0.001 -0.1499 -179.9989 179.7852 -0.1905 -0.215 179.8093 0.3683 -179.7812 179.8203 -0.3293 0.3432 -179.681 179.2627 -0.7615 178.1854 -61.6191 58.2681 -60.3211 59.8744 179.7615 55.5246 175.7201 -64.3927</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 12561 NPrTT= 61871 LenC2= 11013 LenP2D= 34481.</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= 234 RedAO= T EigKep= 5.73D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 11 out of a maximum of 246</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="117">0.00208 0.00237 0.00274 0.00318 0.00338 0.00431 0.00480 0.00772 0.01424 0.01816 0.02012 0.02078 0.02081 0.02102 0.02115 0.02119 0.02122 0.02148 0.02340 0.02513 0.03514 0.03863 0.04234 0.04472 0.04525 0.04726 0.04795 0.04921 0.04986 0.05431 0.05467 0.05491 0.05508 0.05527 0.05547 0.05563 0.05659 0.05768 0.05890 0.05926 0.06853 0.07192 0.07506 0.07883 0.08403 0.08530 0.10171 0.10730 0.12309 0.12879 0.14356 0.15663 0.15759 0.15953 0.15999 0.16000 0.16000 0.16000 0.16009 0.16014 0.16026 0.16032 0.16078 0.16139 0.16277 0.17391 0.18461 0.20229 0.20730 0.21443 0.21659 0.22014 0.22476 0.22978 0.24291 0.25046 0.25439 0.26331 0.28043 0.28420 0.29059 0.29165 0.29616 0.30053 0.30832 0.31542 0.31639 0.32071 0.32654 0.32877 0.32902 0.32996 0.33090 0.33174 0.33218 0.33331 0.33962 0.33986 0.34099 0.34168 0.34180 0.34226 0.34250 0.34271 0.34297 0.34705 0.34845 0.34978 0.35370 0.41568 0.41814 0.45043 0.45309 0.45648 0.46760 0.51240 0.62559</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.95585648D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00084188 0.00000028</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="237">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="237">3.37396 3.02866 3.55638 3.57939 2.68327 2.94222 2.96280 2.92304 2.09108 2.08047 2.08619 2.93322 2.08719 2.09205 2.08002 2.08258 2.08826 2.08902 2.08863 2.67333 2.67288 2.89311 2.94437 2.93307 2.09780 2.67762 2.68493 2.67164 2.06907 2.66372 2.06891 2.91632 2.09556 2.09598 2.07318 2.07254 2.08761 2.09039 2.09069 2.08933 2.09141 2.08799 2.02005 1.71803 1.82564 2.09618 2.06023 1.68294 2.13377 1.87475 1.94911 1.89851 1.95378 1.89208 1.89420 1.83568 1.90940 1.86548 1.98037 1.95841 1.90928 1.91938 1.92339 1.90540 1.93446 1.90492 1.87551 1.80522 1.90168 1.90107 1.97387 1.96852 1.90901 1.94486 1.93315 1.93301 1.89374 1.87348 1.88334 2.15021 2.02898 2.10342 1.96044 1.94440 1.87596 1.93025 1.86899 1.87953 2.11332 2.11517 2.05465 2.07327 2.09497 2.11491 2.08691 2.07724 2.11899 1.98574 1.88944 1.90392 1.91183 1.91366 1.85455 2.12992 2.08012 2.07311 2.11806 2.09228 2.07284 1.94037 1.93171 1.93939 1.89084 1.87950 1.87978 1.94044 1.93690 1.93896 1.88091 1.88544 1.87867 0.94428 -3.08089 -1.35392 1.63418 -0.49873 -2.56425 -2.44285 1.70743 -0.35810 -0.21329 -2.34620 1.87145 -1.97354 2.20547 0.12413 2.03488 -0.06929 -2.15063 -0.21984 -2.32401 1.87784 -0.62963 2.54856 0.58891 2.67521 -1.43281 -1.55960 0.52669 2.70186 2.63343 -1.56346 0.61170 -0.81208 -2.94975 1.27743 1.33356 -0.80411 -2.86011 -2.86079 1.28472 -0.77128 0.97758 3.08753 -1.10667 -1.12533 0.98463 3.07361 3.07027 -1.10296 0.98602 0.60857 2.66295 -1.44245 2.73969 -1.48912 0.68866 -1.48123 0.57315 2.75093 -3.11887 0.01427 -0.01539 3.11775 3.10918 -0.02238 0.00314 -3.12842 2.06390 -1.08833 -2.04270 1.08825 0.01248 -3.13975 -1.08768 3.06590 1.05493 3.01114 0.88154 -1.12943 0.96788 -1.16172 3.11049 0.97057 3.07288 -1.12257 -3.11920 -1.01689 1.07085 -1.08245 1.01986 3.10760 3.12937 -0.00244 -0.00194 -3.13375 3.14107 0.00419 -0.01081 3.13549 0.01488 -3.13646 -3.11816 0.01369 0.01029 -3.13597 -3.14159 -0.00466 -3.13543 -1.04213 1.04735 -1.01826 1.07504 -3.11866 1.01049 3.10379 -1.08991</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">0.000052 0.000007 0.003797 0.000842</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">-6.510518e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">2 3 5 7 9 5 6 8 19 20 21 7 22 23 24 25 26 27 28 12 13 11 14 17 29 15 16 15 30 16 31 18 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.7854 1.6027 1.882 1.8941 1.4199 1.557 1.5678 1.5468 1.1066 1.1009 1.104 1.5522 1.1045 1.1071 1.1007 1.1021 1.1051 1.1055 1.1053 1.4147 1.4144 1.531 1.5581 1.5521 1.1101 1.4169 1.4208 1.4138 1.0949 1.4096 1.0948 1.5432 1.1089 1.1091 1.0971 1.0967 1.1047 1.1062 1.1063 1.1056 1.1067 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 2 2 3 3 5 1 5 5 5 6 6 8 1 1 1 4 4 20 4 4 4 7 7 22 1 1 1 6 6 24 4 4 4 26 26 27 2 2 12 11 11 11 14 14 17 10 10 15 9 9 15 9 9 16 10 10 10 18 18 32 11 11 12 11 11 13 10 10 10 36 36 37 14 14 14 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 2 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 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">3 5 7 5 7 7 9 6 8 19 8 19 19 4 20 21 20 21 21 7 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 12 13 13 14 17 29 17 29 29 15 16 16 15 30 30 16 31 31 18 32 33 32 33 33 12 34 34 13 35 35 36 37 38 37 38 38 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">115.7404 98.4356 104.6015 120.1024 118.0422 96.4254 122.2563 107.4154 111.6758 108.7764 111.9433 108.4082 108.5296 105.1769 109.4005 106.8844 113.4668 112.2089 109.3936 109.9725 110.2021 109.1711 110.8362 109.1439 107.4587 103.4317 108.9585 108.9232 113.0942 112.7879 109.3783 111.432 110.7614 110.7532 108.5031 107.3423 107.9077 123.1979 116.2517 120.517 112.3248 111.4057 107.4845 110.5949 107.0853 107.6893 121.0843 121.1903 117.7227 118.7899 120.033 121.1753 119.571 119.0173 121.4092 113.7746 108.257 109.0867 109.5398 109.6445 106.258 122.0353 119.182 118.7804 121.3557 119.8787 118.765 111.1752 110.679 111.1188 108.3373 107.6877 107.7035 111.1792 110.9762 111.0939 107.7683 108.0278 107.6401</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">3 5 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 5 5 5 1 1 6 6 6 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 6 6 6 19 19 19 4 4 4 22 22 22 23 23 23 2 2 13 13 2 2 12 12 14 14 17 17 29 29 11 11 11 17 17 17 29 29 29 11 11 11 14 14 14 29 29 29 10 10 16 16 10 10 15 15 9 9 30 30 9 9 31 31 10 10 10 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 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 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">9 9 9 4 20 21 4 20 21 4 20 21 6 24 25 6 24 25 6 24 25 12 13 1 20 21 1 20 21 1 20 21 7 22 23 7 22 23 7 22 23 26 27 28 26 27 28 26 27 28 1 24 25 1 24 25 1 24 25 15 30 15 30 16 31 16 31 15 16 15 16 15 16 18 32 33 18 32 33 18 32 33 36 37 38 36 37 38 36 37 38 12 34 12 34 13 35 13 35 11 34 11 34 11 35 11 35 39 40 41 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">54.1033 -176.522 -77.5737 93.6318 -28.5749 -146.9209 -139.9649 97.8284 -20.5176 -12.2208 -134.4276 107.2264 -113.0758 126.364 7.1122 116.59 -3.9702 -123.222 -12.5959 -133.1561 107.5921 -36.0754 146.022 33.7422 153.278 -82.0941 -89.3587 30.1771 154.805 150.8843 -89.5799 35.048 -46.5289 -169.0084 73.1914 76.4073 -46.0722 -163.8723 -163.9114 73.6091 -44.191 56.0109 176.9025 -63.4077 -64.4767 56.4149 176.1047 175.9132 -63.1952 56.4946 34.8685 152.5759 -82.6464 156.9725 -85.3201 39.4576 -84.8684 32.8389 157.6166 -178.6981 0.8175 -0.8816 178.634 178.1427 -1.2823 0.1799 -179.2451 118.2528 -62.3567 -117.0382 62.3523 0.7148 -179.8947 -62.3196 175.6632 60.4429 172.5257 50.5086 -64.7118 55.4554 -66.5617 178.2179 55.6095 176.0631 -64.3184 -178.7172 -58.2636 61.3549 -62.0199 58.4337 178.0522 179.2998 -0.1396 -0.1111 -179.5506 179.9702 0.2402 -0.6195 179.6505 0.8526 -179.7059 -178.6572 0.7843 0.5893 -179.6777 -179.9998 -0.2669 -179.6469 -59.7099 60.0089 -58.3419 61.5951 -178.6861 57.897 177.8341</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="2.45042"
                                 y3="-0.439332"
                                 z3="0.735112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.413694"
                                 y3="-0.606867"
                                 z3="-0.591457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.096121"
                                 y3="-1.3199"
                                 z3="1.879035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.526558"
                                 y3="0.775888"
                                 z3="-0.433694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.08563"
                                 y3="-0.661438"
                                 z3="-0.130024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.966936"
                                 y3="1.743056"
                                 z3="0.649001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.531625"
                                 y3="1.405849"
                                 z3="1.037333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.092755"
                                 y3="1.210171"
                                 z3="-1.838511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.051587"
                                 y3="-0.514402"
                                 z3="-0.333214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.221708"
                                 y3="-0.226543"
                                 z3="0.046441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.715859"
                                 y3="-0.318848"
                                 z3="-0.097413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.608498"
                                 y3="-1.332813"
                                 z3="0.592079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.640318"
                                 y3="0.398573"
                                 z3="-1.143935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.650177"
                                 y3="1.167579"
                                 z3="0.556088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.995489"
                                 y3="-1.221046"
                                 z3="0.701996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.026445"
                                 y3="0.485334"
                                 z3="-1.019767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.909742"
                                 y3="-0.554019"
                                 z3="-1.285536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.165836"
                                 y3="1.432316"
                                 z3="1.978716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.644091"
                                 y3="0.823581"
                                 z3="-0.389828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.979294"
                                 y3="-1.279406"
                                 z3="-1.040493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.801195"
                                 y3="-1.196323"
                                 z3="0.51954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.029917"
                                 y3="2.787319"
                                 z3="0.285563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.624539"
                                 y3="1.710509"
                                 z3="1.542419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.300289"
                                 y3="1.657546"
                                 z3="2.086347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.791387"
                                 y3="1.943248"
                                 z3="0.41806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.002858"
                                 y3="1.174562"
                                 z3="-1.967019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.413144"
                                 y3="2.23358"
                                 z3="-2.05931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.523845"
                                 y3="0.558131"
                                 z3="-2.606787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.560407"
                                 y3="-0.984612"
                                 z3="0.79975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.054945"
                                 y3="-2.037095"
                                 z3="1.221775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.094787"
                                 y3="1.00555"
                                 z3="-1.861039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.754195"
                                 y3="1.246393"
                                 z3="0.517004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.268456"
                                 y3="1.953454"
                                 z3="-0.123277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.520329"
                                 y3="-1.850211"
                                 z3="1.421298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.577646"
                                 y3="1.185655"
                                 z3="-1.646058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.563077"
                                 y3="-1.516924"
                                 z3="-1.679798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.996463"
                                 y3="-0.617915"
                                 z3="-1.166993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.705215"
                                 y3="0.201472"
                                 z3="-2.051442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.449241"
                                 y3="2.435633"
                                 z3="2.314453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.587218"
                                 y3="0.714942"
                                 z3="2.691723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.073034"
                                 y3="1.356853"
                                 z3="2.049864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                        </bondArray>
                        <formula concise="C15H23O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.13306099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23O2P/c1-4-13(3)14-5-7-15(8-6-14)17-18(16)10-9-12(2)11-18/h5-8,12-13H,4,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,17,14,15,16,12,13,6,7,5,4,10,11,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.1,18.4/rA:41P4OO1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s1s6;s4;s2;;s10;s9;s9;s10;s11s12;s11s13;s10;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 1.691938 0.000000 1.486435 2.660348 0.000000 2.674550 3.409813 3.955764 0.000000 1.863251 2.712036 2.903108 1.533799 0.000000 2.658957 3.685094 3.794026 1.555898 2.530328 0.000000 1.871530 2.820240 2.885799 2.557446 2.837486 1.524673 0.000000 3.470109 3.469026 4.920158 1.533068 2.534147 2.547060 3.278093 0.000000 2.627043 1.389451 3.118171 4.658359 4.041832 4.625021 3.422916 4.644471 0.000000 6.710949 5.684128 6.668493 8.818591 8.320585 8.443713 7.018125 8.645663 4.299773 0.000000 5.234315 4.168962 5.297509 7.332403 6.810190 7.033373 5.639000 7.192117 2.784349 1.515518 0.000000 3.189945 2.452961 2.995227 5.645142 4.796563 5.513511 4.190333 5.871654 1.400598 3.817963 2.438133 0.000000 3.712892 2.352681 4.424884 5.229093 4.948356 5.123382 3.979165 4.852124 1.403397 3.825457 2.432647 2.452031 0.000000 7.282355 6.421530 7.310970 9.238266 8.951557 8.636807 7.201850 9.065031 5.072130 1.544960 2.525493 4.752728 4.422716 0.000000 4.514231 3.697670 4.258693 6.914813 6.163232 6.658770 5.244787 7.030769 2.400318 2.524844 1.404261 1.395821 2.804838 3.574099 0.000000 4.896624 3.634681 5.353268 6.585571 6.282053 6.347225 5.084782 6.216135 2.406043 2.542194 1.404542 2.813233 1.394379 3.135721 2.424285 0.000000 7.633358 6.361634 7.725490 9.567552 9.069921 9.370934 8.038081 9.190381 5.052056 1.534534 2.506006 4.757379 4.376696 2.534335 3.589997 3.076409 0.000000 6.987450 6.472651 6.840814 9.044796 8.770250 8.246616 6.763349 9.100818 5.188582 2.547277 3.078850 4.714165 4.821706 1.525956 3.657971 3.803245 3.892848 0.000000 3.613859 4.470245 4.725499 1.119410 2.168313 2.176568 3.473222 2.157493 5.750609 9.931117 8.442714 6.686482 6.343745 10.343358 7.983468 7.703788 10.680986 10.110155 0.000000 2.489167 2.690027 3.474424 2.211772 1.105507 3.462632 3.691030 2.616811 4.063540 8.339447 6.829139 4.869905 4.916007 9.110685 6.223962 6.259684 8.921950 9.100121 2.759976 0.000000 2.479042 3.613438 3.030004 2.207645 1.104567 3.058218 3.491469 3.442892 4.873498 9.087193 7.593201 5.411901 5.909391 9.742577 6.799178 7.198201 9.898139 9.457620 2.370113 1.765256 0.000000 3.620522 4.374275 4.811234 2.193134 3.474153 1.107492 2.172210 2.646325 5.206857 8.788052 7.436426 6.211629 5.436972 8.834069 7.248857 6.609277 9.672145 8.477804 2.630205 4.277761 4.064360 0.000000 3.162334 4.498131 3.961008 2.188182 2.951884 1.109818 2.174447 3.458876 5.420343 9.178573 7.790300 6.127775 6.054452 9.342804 7.288696 7.231973 10.199408 8.805591 2.357903 4.003419 3.086610 1.758631 0.000000 2.499054 3.617216 2.991630 3.476234 3.671162 2.202496 1.103312 4.337925 3.953264 7.088544 5.816931 4.431267 4.546087 7.133774 5.353170 5.453682 8.261063 6.470942 4.243578 4.606720 4.105360 2.740588 2.387635 0.000000 2.492295 2.768549 3.588237 3.093441 3.514020 2.196912 1.104649 3.305421 3.103443 6.403390 5.069325 4.064764 3.277047 6.489566 4.943056 4.332286 7.351443 6.179418 4.092635 4.159304 4.350419 2.396044 3.056976 1.767424 0.000000 3.195521 2.755196 4.672970 2.198110 2.813866 2.845381 3.049866 1.098024 3.772522 7.629644 6.199147 5.087023 3.814755 8.058229 6.151914 5.163934 8.127832 8.186906 3.096261 2.798899 3.877897 2.954651 3.902979 4.142059 2.783369 0.000000 4.336535 4.383997 5.788469 2.186403 3.494358 2.788308 3.716780 1.094882 5.436358 9.222096 7.822187 6.705663 5.453681 9.493179 7.786516 6.753171 9.761436 9.515596 2.508086 3.683379 4.308745 2.439656 3.645647 4.688544 3.618738 1.766053 0.000000 4.057378 3.884818 5.435388 2.183978 2.795306 3.509181 4.238771 1.096012 5.130356 9.172787 7.712287 6.336352 5.369728 9.723059 7.524309 6.740195 9.590367 9.864157 2.498064 2.475147 3.595685 3.684960 4.307438 5.308335 4.305180 1.761446 1.766102 0.000000 7.032297 6.145570 6.751788 9.337755 8.701889 8.954243 7.487835 9.308851 4.772336 1.121098 2.156502 3.972651 4.588923 2.167800 2.577646 3.448528 2.157745 2.717938 10.431512 8.740703 9.368187 9.396037 9.600962 7.463610 7.004523 8.337867 9.952668 9.823858 0.000000 3.011070 2.736834 2.360814 5.625266 4.567730 5.549157 4.310247 6.092085 2.178975 4.692699 3.431194 1.094966 3.445537 5.641740 2.168367 3.908193 5.661729 5.432237 6.577214 4.686900 4.978165 6.390427 6.003742 4.465981 4.460721 5.461987 6.997714 6.508333 4.645967 0.000000 3.912258 2.547006 4.918938 4.842199 4.821944 4.831336 3.931773 4.192599 2.160076 4.710415 3.425555 3.427773 1.086399 5.159490 3.890957 2.170176 5.093844 5.612423 5.927250 4.742621 5.872482 4.979537 5.861103 4.662976 3.103421 3.104062 4.676410 4.699796 5.566175 4.331630 0.000000 8.378839 7.486113 8.370690 10.335332 10.043935 9.734705 8.303673 10.124830 6.126204 2.177036 3.472603 5.756400 5.443276 1.107517 4.500039 4.103291 2.683977 2.166576 11.442117 10.175769 10.834349 9.907415 10.439588 8.216240 7.578338 9.102830 10.535023 10.764287 2.546067 6.615092 6.143451 0.000000 7.183700 6.249901 7.431819 8.878924 8.753768 8.274199 6.920115 8.567634 4.979675 2.187093 2.752196 4.970571 4.077105 1.106728 3.990602 2.825895 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8.035544 9.735649 9.366820 2.536044 5.386368 5.134329 3.725671 3.814850 3.728364 3.353656 0.000000 8.660238 7.432482 8.675309 10.640225 10.135374 10.399103 9.037863 10.275464 6.106129 2.185257 3.463496 5.712756 5.451795 2.823027 4.456981 4.123091 1.095033 4.177335 11.755186 9.998465 10.943874 10.688023 11.205720 9.197719 8.350003 9.210906 10.829920 10.683303 2.462682 6.559110 6.160123 2.523922 3.269142 4.505698 3.894955 1.767988 0.000000 7.705753 6.342398 8.001337 9.390032 9.039658 9.212767 7.960082 8.858165 5.108028 2.195015 2.836635 5.111294 4.169629 2.781295 4.116745 2.884569 1.095084 4.248303 10.500291 8.867678 9.946638 9.404825 10.111248 8.265503 7.165058 7.769712 9.342055 9.252630 3.091450 6.111476 4.683892 2.964647 2.641594 4.587271 2.378971 1.763861 1.766626 0.000000 7.639703 7.216310 7.558795 9.532682 9.402730 8.607289 7.171052 9.576772 5.997524 3.504687 4.050787 5.649696 5.533349 2.177196 4.689586 4.559674 4.702127 1.095300 10.572947 9.802927 10.098682 8.725606 9.135389 6.798059 6.540962 8.686488 9.884963 10.404801 3.742293 6.364674 6.200092 2.519528 2.491527 4.784024 4.555322 5.620472 4.882470 4.911012 0.000000 7.395203 6.966878 7.033354 9.634981 9.223609 8.854563 7.341136 9.803581 5.672746 2.831521 3.514255 4.942876 5.512747 2.183983 3.797910 4.515023 4.187227 1.095704 10.685852 9.554684 9.824134 9.183647 9.336408 6.978018 6.882215 8.917644 10.290048 10.540885 2.543377 5.502359 6.402658 2.524614 3.091884 3.530725 4.803779 4.908361 4.318816 4.772336 1.766960 0.000000 5.955115 5.564486 5.823603 8.016195 7.750605 7.188376 5.695597 8.154110 4.352461 2.800053 2.747061 3.928534 4.127561 2.180498 3.102163 3.358203 4.260261 1.097713 9.067786 8.138519 8.418081 7.457272 7.722383 5.381854 5.164226 7.285948 8.584685 8.946224 3.042618 4.616652 4.928340 3.090386 2.550982 3.314489 3.732902 4.938542 4.774339 4.562853 1.768536 1.765442 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8686452 0.1677778 0.1652031</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.91314 -9.91158 -9.90993 -9.89924 -9.89826 -9.89793 -9.89663 -9.89426 -9.89295 -9.88715 -9.88532 -9.87419 -9.87003 -6.42902 -4.64662 -4.64433 -4.64197 -0.98163 -0.90541 -0.78241 -0.77332 -0.72925 -0.68740 -0.67785 -0.67097 -0.65291 -0.63879 -0.60158 -0.57095 -0.55657 -0.54528 -0.51558 -0.51062 -0.49811 -0.46870 -0.44035 -0.43330 -0.42212 -0.41354 -0.39662 -0.39198 -0.38803 -0.38195 -0.37481 -0.36839 -0.36537 -0.36426 -0.35564 -0.35055 -0.34534 -0.33301 -0.33017 -0.31910 -0.31532 -0.30861 -0.30533 -0.29982 -0.29556 -0.28856 -0.28198 -0.27535 -0.27292 -0.26356 -0.23420 -0.22448 -0.21860 -0.19635</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.03214 -0.02495 0.01275 0.03683 0.04855 0.07266 0.08381 0.08865 0.09427 0.10012 0.10613 0.10806 0.11353 0.11564 0.12203 0.12800 0.13007 0.13220 0.14703 0.15249 0.15414 0.16355 0.16550 0.17158 0.17395 0.17539 0.17873 0.18117 0.19031 0.19506 0.19549 0.19855 0.20702 0.21114 0.21979 0.22111 0.22625 0.23549 0.23946 0.24635 0.25018 0.25564 0.25970 0.26811 0.27723 0.28692 0.29222 0.29933 0.30640 0.31184 0.31545 0.32455 0.33141 0.33358 0.33806 0.34446 0.34737 0.35541 0.36030 0.37505 0.38298 0.38498 0.39698 0.40155 0.41224 0.42100 0.42430 0.42961 0.44046 0.44596 0.45824 0.46199 0.46558 0.46927 0.47115 0.49018 0.49462 0.49910 0.51139 0.52024 0.53038 0.54466 0.55260 0.58426 0.58642 0.60725 0.63120 0.63405 0.66185 0.66621 0.69106 0.70958 0.72664 0.74792 0.75630 0.80266 0.81760 0.83182 0.86359 0.87663 0.88792 0.91519 0.91675 0.92253 0.94341 0.95089 0.95807 0.98204 0.98659 1.00228 1.01309 1.02315 1.03577 1.05446 1.06598 1.07044 1.08063 1.10598 1.10917 1.11854 1.12361 1.12921 1.13584 1.14528 1.15116 1.16887 1.17666 1.21169 1.22843 1.24409 1.25130 1.29976 1.30796 1.34183 1.38356 1.39237 1.43656 1.50999 1.60435 1.74060 4.71261 4.78868 4.87340 6.38424 22.32358 22.47724 22.52330 22.56965 22.58156 22.59031 22.62581 22.62883 22.65378 22.66024 22.66361 22.67587 22.70390 22.74024 22.81091 41.55728 41.57716 166.78161</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.6100 -4.2734 1.8828</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.7146 -4.6432 -11.0714 6.6100 -4.2734 1.8828</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.4486 -30.4331 -51.7617 -8.7970 -3.8034 -13.5035 -19.1861 2.7715 -16.4904 20.4588</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7234.5605 -910.5905 -1036.8323 -84.4061 46.4246 -88.7969 9.7433 32.5776 30.1821 -1414.7042 -1466.1932 -321.9163 14.5148 -1.8525 -5.5767</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>
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                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
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                           <bond atomRefs2="a4 a8" order="S"/>
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                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H23O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.13306099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23O2P/c1-4-13(3)14-5-7-15(8-6-14)17-18(16)10-9-12(2)11-18/h5-8,12-13H,4,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,17,14,15,16,12,13,6,7,5,4,10,11,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.1,18.4/rA:41P4OO1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s1s6;s4;s2;;s10;s9;s9;s10;s11s12;s11s13;s10;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.094614 1.797512 0.000000 3.153625 2.690453 4.750597 2.205203 2.804718 2.884023 2.956289 1.105061 3.656228 7.542238 6.106278 4.923187 3.786562 7.870099 5.992870 5.115793 8.242850 7.781864 3.100364 2.817258 3.876555 3.085705 3.926977 4.043505 2.592580 0.000000 4.351281 4.383152 5.913745 2.197024 3.530943 2.809559 3.637822 1.105462 5.381740 9.141712 7.751213 6.572472 5.490473 9.299466 7.642272 6.750366 9.901553 9.065726 2.537070 3.753723 4.365720 2.505663 3.733903 4.622366 3.439771 1.794038 0.000000 4.095765 3.874833 5.599670 2.196765 2.853169 3.543229 4.199879 1.105255 5.072076 9.108410 7.653015 6.330474 5.254278 9.531454 7.494955 6.622667 9.664063 9.529334 2.493267 2.566449 3.706908 3.757129 4.351956 5.280241 4.158865 1.780696 1.787460 0.000000 7.219945 6.232927 7.107621 9.442563 8.881867 9.087888 7.592509 9.233280 4.827102 1.110109 2.144167 4.013615 4.611925 2.162482 2.600699 3.454532 2.165291 2.775416 10.540836 8.886165 9.575035 9.509916 9.718569 7.553145 7.040692 8.192092 9.796474 9.765150 0.000000 2.949143 2.750673 2.444855 5.621478 4.692526 5.380520 4.010423 6.005862 2.179576 4.757491 3.469135 1.094902 3.446712 5.756382 2.190930 3.923167 5.710160 5.595915 6.611255 4.886071 5.129138 6.184833 5.755075 4.030245 4.080952 5.270464 6.826159 6.545971 4.697273 0.000000 4.244378 2.593004 5.355517 5.104953 4.944118 5.428880 4.569063 4.264445 2.168305 4.760217 3.465259 3.439666 1.094822 5.217924 3.908582 2.189533 5.194999 5.614852 6.123568 4.643215 5.987465 5.722122 6.416988 5.345539 3.813252 3.182437 4.828536 4.541585 5.593549 4.338405 0.000000 8.739663 7.614683 8.963535 10.528468 10.284365 10.110893 8.701795 10.038388 6.228002 2.177142 3.503482 5.835356 5.521786 1.108924 4.554048 4.163067 2.698805 2.180847 11.630077 10.290453 11.122342 10.280992 10.876816 8.718905 7.905105 8.954934 10.379078 10.600990 2.515205 6.701800 6.225408 0.000000 7.660778 6.415230 8.164319 9.150328 9.042650 8.824829 7.524596 8.510865 5.120049 2.188164 2.810955 5.100528 4.175427 1.109143 4.090593 2.890358 2.827262 2.182360 10.236523 9.013634 9.965683 8.923350 9.686935 7.704514 6.624786 7.422792 8.794429 9.049139 3.081670 6.101304 4.706444 1.774428 0.000000 5.294146 4.653098 4.906465 7.793126 7.049829 7.419759 5.913175 7.893879 3.424542 2.764957 2.174209 2.166987 3.910967 3.880273 1.097082 3.425680 3.853925 3.875021 8.850841 7.159549 7.594691 8.023019 7.899305 5.800786 5.633709 6.969950 8.583010 8.458383 2.331708 2.508908 5.005588 4.615866 4.562523 0.000000 6.121702 4.568753 6.847757 7.441042 7.226356 7.473137 6.325747 6.677110 3.427569 2.783238 2.184960 3.925040 2.162782 3.051190 3.429368 1.096741 3.035694 3.935503 8.503540 6.997829 8.204467 7.693415 8.411363 6.803415 5.466877 5.574333 7.113489 7.029299 3.839712 5.019707 2.508063 3.912003 2.428935 4.341415 0.000000 7.725226 6.338457 7.768990 9.776218 9.068919 9.824861 8.484934 9.355260 5.047771 2.206395 2.780973 4.637768 4.546082 3.526862 3.554105 3.434833 1.104715 4.785894 10.839918 8.763564 9.816022 10.318543 10.557634 8.735493 7.921274 8.302262 10.031339 9.614710 2.528740 5.431747 5.307023 3.728138 3.837817 3.718140 3.521898 0.000000 8.929349 7.587016 9.030922 10.892643 10.359213 10.778373 9.392102 10.393354 6.214283 2.201204 3.507635 5.795208 5.537486 2.795445 4.518982 4.191781 1.106185 4.202030 11.983467 10.142986 11.157425 11.138695 11.544616 9.555661 8.707735 9.302133 10.934573 10.746253 2.498459 6.638518 6.252330 2.474771 3.188931 4.558800 3.973058 1.792473 0.000000 7.968656 6.440196 8.338777 9.651417 9.202188 9.693987 8.430818 8.990132 5.159908 2.206912 2.849438 5.130624 4.218800 2.827230 4.122351 2.930938 1.106345 4.304105 10.720412 8.895138 10.085743 10.014507 10.552180 8.774988 7.677200 7.896730 9.513664 9.261080 3.098477 6.119680 4.746472 3.041975 2.647190 4.585259 2.464397 1.785237 1.786604 0.000000 8.131353 7.365674 8.458383 9.668722 9.707601 8.939237 7.579727 9.279265 6.143537 3.555989 4.127095 5.822355 5.608608 2.199301 4.841127 4.603844 4.750073 1.105626 10.729980 9.956214 10.525200 8.927775 9.648533 7.426505 6.750611 8.285231 9.425872 10.045678 3.790720 6.579913 6.247471 2.525224 2.524133 4.967201 4.552827 5.683282 4.871911 4.971205 0.000000 7.647562 7.001169 7.650448 9.606283 9.387032 8.878520 7.389233 9.439869 5.704467 2.864788 3.513412 4.997492 5.495375 2.197564 3.852529 4.489458 4.246414 1.106725 10.685457 9.647722 10.089145 9.070503 9.467886 7.119911 6.748687 8.451181 9.762778 10.193675 2.589597 5.593849 6.370507 2.543656 3.108568 3.633135 4.770616 4.959357 4.374167 4.836057 1.787197 0.000000 6.367291 5.654814 6.677434 8.053868 7.988760 7.362014 5.938337 7.778671 4.449817 2.868149 2.809632 4.097042 4.123918 2.197689 3.275237 3.329588 4.327776 1.104918 9.131121 8.254391 8.779107 7.478834 8.054285 5.814129 5.170711 6.789238 8.041268 8.551751 3.138629 4.840028 4.881613 3.106989 2.551713 3.551390 3.644973 5.039143 4.816650 4.596487 1.788683 1.785165 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8192691 0.1588071 0.1556739</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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 12561 NPrTT= 61871 LenC2= 10917 LenP2D= 34011.</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= 234 RedAO= T EigKep= 6.29D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41.</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">-1075.39396485902</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.33022410763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.063740751389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.69006216522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.359838057593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.73853163419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.951530531030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.94420187367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.205670239475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.99380997368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049608100014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00070165881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006891685122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00126283888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000561180078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00130194210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039103218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00130582204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003879939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00130618822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000366182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00130658577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000397547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00130654682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00130669367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00130670417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00130670530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00130670537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.00130670538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1076.00130671</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.072240165398e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.507571618026e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.866349365148e+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=384675788.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185708 IEndB=      185708 NGot=   939524096 MDV=   561337129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337129 LenY=   561281932</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=  27495 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">5.20613610e-01 1.24823243e+00 -6.10912041e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046376593 0.056479799 -0.057551460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000764640 -0.005521073 -0.023804984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025801753 -0.071671674 0.096938112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019630260 0.007807867 -0.005883604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004283077 -0.005767362 -0.001786246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016641232 0.015654456 0.005260282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008679387 0.005850908 0.001614332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002425528 0.000643908 -0.004388079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009981400 0.002398720 -0.013245745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005986996 -0.002110585 0.001014597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010651095 -0.004347445 0.006962410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006447965 -0.008743665 0.007209474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002880263 0.000558553 0.000497940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005152696 0.000693303 -0.000200008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002839828 -0.000646528 0.002155824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003872011 0.005269175 -0.003765830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002518709 -0.005157781 -0.002651870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002451209 0.004619965 0.003333905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007223085 0.000664854 -0.000716583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004357106 0.002611891 0.001684533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003699197 0.002314523 0.004960906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972063 -0.001585925 -0.001226045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001976209 -0.002827329 -0.000193383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001462356 -0.005019022 -0.000010032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000099805 -0.004218616 -0.002083656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005479159 -0.001396236 0.001053051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003075126 0.006532549 -0.000315703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002811916 -0.004010665 -0.003967960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003170521 0.005036133 -0.003905108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001000178 0.001477110 -0.002427472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003806834 0.002084223 -0.003374509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001185095 -0.000783229 -0.000120413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001362302 -0.000239799 -0.001496527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002905463 -0.001780484 0.002261240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002549656 0.003094388 -0.002931198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001700014 -0.005106169 -0.002151187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007340092 0.000580052 0.001242533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001853480 0.005628865 -0.004109021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001888232 0.006307735 0.002619232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003333354 -0.005024555 0.003710348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004816743 -0.000350835 -0.000212098</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.096938112</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014884437</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02786862036</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02788592585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017305490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02788294698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002978868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02788621955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003272567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02788629715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02788630397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02788630440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02788630442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02788630444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1076.02788630</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.071092652846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.438998229469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.832779148660e+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=384675788.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185708 IEndB=      185708 NGot=   939524096 MDV=   561337129</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337129 LenY=   561281932</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=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-76.455124 -18.787062 -18.727787 -9.960131 -9.930055 -9.920277 -9.920201 -9.919062 -9.903200 -9.901603 -9.901422 -9.900800 -9.898972 -9.896322 -9.893548 -9.888452 -9.879117 -9.875367 -6.428465 -4.646584 -4.643791 -4.642415 -0.947740 -0.864571 -0.775414 -0.769675 -0.723563 -0.684577 -0.672147 -0.667118 -0.652093 -0.637813 -0.605505 -0.567514 -0.554074 -0.540909 -0.516130 -0.512400 -0.495615 -0.463984 -0.443363 -0.430322 -0.420456 -0.412952 -0.397376 -0.389590 -0.381259 -0.379663 -0.370004 -0.365927 -0.363488 -0.362838 -0.354533 -0.349104 -0.344423 -0.333955 -0.326885 -0.320459 -0.316190 -0.308279 -0.303930 -0.302606 -0.299512 -0.290483 -0.283453 -0.275955 -0.272777 -0.265530 -0.225625 -0.221764 -0.212842 -0.192921 -0.039142 -0.029520 -0.016664 0.011968 0.044315 0.047888 0.079084 0.086174 0.091437 0.097148 0.103213 0.104877 0.108726 0.111349 0.115043 0.120554 0.124273 0.130539 0.143150 0.151916 0.155824 0.157755 0.161389 0.165166 0.167889 0.170931 0.173018 0.178512 0.184030 0.189241 0.191931 0.193565 0.195327 0.200781 0.211972 0.213825 0.217037 0.225995 0.231812 0.239327 0.245885 0.248976 0.256826 0.262694 0.267545 0.280014 0.291126 0.295428 0.301894 0.307307 0.311635 0.319664 0.324196 0.324557 0.332126 0.339382 0.345659 0.352742 0.356122 0.361761 0.373556 0.379979 0.388752 0.393496 0.402282 0.406338 0.412753 0.420307 0.432510 0.438726 0.443779 0.452316 0.457034 0.461012 0.464384 0.467140 0.482920 0.488161 0.500346 0.509518 0.525231 0.533832 0.547454 0.562719 0.574277 0.598023 0.612412 0.618018 0.643006 0.654284 0.691192 0.704993 0.725632 0.742620 0.760855 0.773123 0.803806 0.807514 0.839605 0.867759 0.885733 0.897217 0.915027 0.924741 0.942179 0.945064 0.957525 0.967460 0.976263 0.998158 1.010730 1.022275 1.035858 1.046538 1.058389 1.069038 1.087075 1.103028 1.104028 1.112403 1.119025 1.125184 1.136859 1.142002 1.145746 1.157984 1.173068 1.211861 1.222287 1.231274 1.258165 1.284770 1.303519 1.330821 1.364746 1.376396 1.421184 1.494717 1.560635 1.730409 4.702594 4.753602 4.836891 6.353764 22.313980 22.474525 22.517437 22.565941 22.573905 22.589588 22.619282 22.620160 22.639054 22.645814 22.648529 22.665575 22.694651 22.725593 22.793404 41.513078 41.556091 166.736107</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">106.132154 29.116885 29.119314 15.957513 15.960149 15.957702 15.955678 15.954618 15.955424 15.954317 15.958459 15.954766 15.954818 15.954140 15.956904 15.958593 15.956939 15.957553 15.603363 14.667765 14.667059 14.674108 2.555580 2.739214 1.474309 1.435515 1.428890 1.427969 1.606972 1.616398 1.484030 1.516360 1.488853 1.499863 1.426855 1.550023 1.504879 1.467682 1.294853 1.336196 1.047855 1.138968 1.272680 1.220387 1.318884 1.212787 1.243008 1.123266 1.153128 1.237805 1.095929 1.125819 1.386119 1.212398 1.273473 1.548975 1.467434 1.321114 1.244746 1.399619 1.269513 1.328308 1.227502 1.370789 1.661420 1.387523 1.280675 1.709554 2.135895 1.268792 2.082573 1.596723 1.788783 1.787519 2.222659 2.050035 1.646914 1.833825 1.209118 1.228352 1.223194 1.130206 1.384571 1.395928 1.149166 1.195229 1.238515 1.272078 1.171946 0.951537 1.201214 1.273771 1.619549 1.205741 1.088800 1.185508 1.272196 1.416214 1.231712 1.185482 1.498534 1.273731 1.050355 1.098481 1.108367 1.265403 1.184998 1.375420 1.100244 1.351356 1.258299 1.573538 1.366550 1.130960 1.334501 1.294373 1.486442 1.403113 1.496985 1.389688 1.471631 1.389616 1.674319 1.514775 1.659524 1.579658 1.611047 1.535042 1.562153 1.684742 1.517143 1.505966 2.179638 1.857927 1.735524 1.874327 2.139991 2.575151 2.238336 2.055547 2.314656 1.921603 1.950967 2.178075 1.935623 2.275050 1.990883 1.886287 2.193457 2.038633 2.094008 2.002222 1.875081 1.846500 1.980050 1.936717 2.065154 1.884005 2.605897 2.699477 2.872588 2.284196 2.506551 2.043888 2.170745 2.229305 2.355519 2.713480 2.460703 2.762341 2.809704 2.728040 2.960093 2.939002 2.784490 2.863119 3.029272 3.030023 3.037199 2.997028 3.138926 3.007192 2.928004 2.926862 2.855344 2.838148 2.716393 2.771364 2.750246 2.686069 2.670653 2.846168 2.665850 2.883428 2.689179 2.741637 2.708853 2.704734 2.771232 2.737724 2.905018 2.561180 2.705533 2.706728 2.867560 2.714905 2.814428 2.752825 2.917940 3.040999 4.827990 5.357670 11.467032 11.525836 11.505377 25.498972 57.408069 57.419217 57.413765 57.406280 57.408368 57.408372 57.400292 57.400921 57.379588 57.378887 57.393373 57.388274 57.380624 57.397674 57.383594 105.848088 105.842261 431.538664</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.071092652846D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3626.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T16:58:19.000+01:00</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">P O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">1.169551 -0.542229 -0.630434 -0.072206 -0.750106 -0.413866 -0.735583 -0.721776 0.323103 -0.206389 0.564163 -0.329934 -0.431487 -0.377942 -0.455534 -0.383678 -0.737399 -0.704967 0.233453 0.277197 0.281806 0.226917 0.236510 0.282394 0.275887 0.242137 0.217694 0.224994 0.201385 0.295048 0.246759 0.199663 0.200661 0.241363 0.235653 0.231001 0.216292 0.210213 0.215222 0.209302 0.235163</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="67">-9.92028 -9.92020 -9.91906 -9.90320 -9.90160 -9.90142 -9.90080 -9.89897 -9.89632 -9.89355 -9.88845 -9.87912 -9.87537 -6.42846 -4.64658 -4.64379 -4.64242 -0.94774 -0.86457 -0.77541 -0.76968 -0.72356 -0.68458 -0.67215 -0.66712 -0.65209 -0.63781 -0.60551 -0.56751 -0.55407 -0.54091 -0.51613 -0.51240 -0.49561 -0.46398 -0.44336 -0.43032 -0.42046 -0.41295 -0.39738 -0.38959 -0.38126 -0.37966 -0.37000 -0.36593 -0.36349 -0.36284 -0.35453 -0.34910 -0.34442 -0.33396 -0.32689 -0.32046 -0.31619 -0.30828 -0.30393 -0.30261 -0.29951 -0.29048 -0.28345 -0.27595 -0.27278 -0.26553 -0.22563 -0.22176 -0.21284 -0.19292</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.03914 -0.02952 -0.01666 0.01197 0.04432 0.04789 0.07908 0.08617 0.09144 0.09715 0.10321 0.10488 0.10873 0.11135 0.11504 0.12055 0.12427 0.13054 0.14315 0.15192 0.15582 0.15776 0.16139 0.16517 0.16789 0.17093 0.17302 0.17851 0.18403 0.18924 0.19193 0.19356 0.19533 0.20078 0.21197 0.21382 0.21704 0.22600 0.23181 0.23933 0.24589 0.24898 0.25683 0.26269 0.26754 0.28001 0.29113 0.29543 0.30189 0.30731 0.31164 0.31966 0.32420 0.32456 0.33213 0.33938 0.34566 0.35274 0.35612 0.36176 0.37356 0.37998 0.38875 0.39350 0.40228 0.40634 0.41275 0.42031 0.43251 0.43873 0.44378 0.45232 0.45703 0.46101 0.46438 0.46714 0.48292 0.48816 0.50035 0.50952 0.52523 0.53383 0.54745 0.56272 0.57428 0.59802 0.61241 0.61802 0.64301 0.65428 0.69119 0.70499 0.72563 0.74262 0.76085 0.77312 0.80381 0.80751 0.83960 0.86776 0.88573 0.89722 0.91503 0.92474 0.94218 0.94506 0.95752 0.96746 0.97626 0.99816 1.01073 1.02227 1.03586 1.04654 1.05839 1.06904 1.08708 1.10303 1.10403 1.11240 1.11903 1.12518 1.13686 1.14200 1.14575 1.15798 1.17307 1.21186 1.22229 1.23127 1.25817 1.28477 1.30352 1.33082 1.36475 1.37640 1.42118 1.49472 1.56063 1.73041 4.70259 4.75360 4.83689 6.35376 22.31398 22.47453 22.51744 22.56594 22.57390 22.58959 22.61928 22.62016 22.63905 22.64581 22.64853 22.66558 22.69465 22.72559 22.79340 41.51308 41.55609 166.73611</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="234">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">12  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">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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">14  C  1S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
                        </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="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="234">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   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="234">0.74230 1.22721 0.95545 1.02550 1.01844 0.41689 1.82857 1.83244 1.82887 0.16601 0.16425 0.16558 0.54302 0.60065 0.55177 0.35776 0.23195 0.20926 1.13239 0.85936 0.93515 0.95628 0.98552 1.29359 1.13234 0.27179 0.52358 0.45225 1.13271 0.85907 0.96292 1.01716 1.16973 1.06938 1.07180 0.48725 0.42219 0.43473 1.17437 0.81419 0.72468 0.54990 0.91206 0.82707 0.85525 0.18888 0.01750 0.00699 1.17424 0.81418 0.70964 0.78309 0.87349 0.89400 0.92524 0.18698 0.12868 0.26768 1.17432 0.81424 0.72286 0.63239 0.85156 0.91755 0.87873 0.08928 0.22148 0.10079 1.17423 0.81422 0.70944 0.76466 0.89352 0.85832 0.93878 0.14443 0.16372 0.27942 1.17425 0.81434 0.72425 0.69561 0.92008 0.90554 0.88178 0.21792 0.20210 0.16843 1.17447 0.81404 0.77142 0.32968 0.74229 0.86754 0.91283 -0.04867 0.08019 0.01290 1.17433 0.81407 0.72230 0.61274 0.85297 0.87363 0.89194 0.06153 0.08410 0.12702 1.17441 0.81398 0.75441 0.40703 0.90335 0.81512 0.86018 -0.14909 0.02190 -0.15039 1.17435 0.81407 0.74883 0.55285 0.92443 0.83107 0.87382 0.06667 0.21017 0.15985 1.17436 0.81406 0.74859 0.55653 0.91975 0.82440 0.87968 0.09088 0.21096 0.19126 1.17433 0.81425 0.72581 0.62027 0.90311 0.85935 0.88207 0.17050 0.09873 0.11892 1.17440 0.81401 0.75135 0.56671 0.91463 0.81873 0.87457 0.11899 0.21282 0.20173 1.17438 0.81403 0.75044 0.54576 0.91578 0.82378 0.87542 0.09542 0.22261 0.16421 1.17427 0.81430 0.72545 0.70165 0.90324 0.91422 0.88120 0.20470 0.23353 0.16382 1.17425 0.81436 0.72424 0.68846 0.91820 0.90773 0.87712 0.22247 0.20782 0.15856 0.51671 0.24601 0.50423 0.21404 0.50556 0.20683 0.51250 0.25538 0.51339 0.25597 0.50566 0.21199 0.50627 0.21171 0.50930 0.24571 0.51103 0.27659 0.51062 0.26700 0.51721 0.28103 0.50629 0.19472 0.51282 0.24487 0.51427 0.28873 0.51476 0.29002 0.51603 0.25058 0.51685 0.25349 0.51049 0.26047 0.51119 0.27849 0.51146 0.28021 0.51129 0.27721 0.51054 0.28385 0.51000 0.25963</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">P O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">1.134079 -0.542240 -0.626952 -0.070897 -0.757226 -0.403216 -0.740748 -0.704296 0.343313 -0.214629 0.549107 -0.356104 -0.410470 -0.367329 -0.447952 -0.381828 -0.716371 -0.693236 0.237276 0.281728 0.287611 0.232125 0.230647 0.282354 0.282015 0.244996 0.212376 0.222377 0.201754 0.298993 0.242313 0.197000 0.195222 0.233392 0.229657 0.229038 0.210320 0.208330 0.211499 0.205609 0.230364</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">5.62447478e-01 1.54704975e+00 -4.81976026e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4296 3.9322 -1.2251</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3597</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.0808 -122.7208 -120.1114</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.3774 -4.6968 3.1645</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.5568 -10.0831 -7.4737 9.3774 -4.6968 3.1645</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">26.5858 -4.0653 -40.3644 -20.2101 13.2365 -15.8815 -21.0828 7.2368 -20.4024 25.5182</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7575.3984 -1053.7136 -959.5154 -13.6360 -41.3889 -16.3566 41.6505 -24.9433 28.1752 -1538.2557 -1521.7153 -354.1333 33.1577 -38.7399 13.0638</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">-1076.0278863</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.401E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.534E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.0530863,-7.4965737,-5.5565126,6.9719007,-3.4919333,2.3526983</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H23O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5624475 1.5470497 -0.481976</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="2.64456894"
                        y3="-0.67014934"
                        z3="0.64552129">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000209 -0.000051388 0.000044326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016933 0.000042798 -0.000041118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000735 0.000034514 -0.000042642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005538 0.000015138 0.000029490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000025349 0.000019255 -0.000005207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000024073 -0.000016456 -0.000037421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000029643 -0.000025994 0.000003671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010765 -0.000000013 0.000004473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010216 -0.000040847 0.000047411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000011060 -0.000028444 -0.000006813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002187 0.000020007 -0.000011522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007031 -0.000000081 -0.000003245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010544 0.000003755 -0.000005104</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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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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                        <array dataType="xsd:double" id="a1.35" size="3">0.000000742 -0.000005761 -0.000008299</array>
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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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                        z3="1.64216791"/>
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                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
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                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
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                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
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                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
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                  <bond atomRefs2="a18 a41" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.13306099999988</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H23O2P/c1-4-13(3)14-5-7-15(8-6-14)17-18(16)10-9-12(2)11-18/h5-8,12-13H,4,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,17,14,15,16,12,13,6,7,5,4,10,11,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.1,18.4/rA:41P4OO1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s1s6;s4;s2;;s10;s9;s9;s10;s11s12;s11s13;s10;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234190</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H23O2P)]</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"
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                      id="zmat"
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                        x3="-4.58207"
                        y3="2.87051"
                        z3="1.81098"/>
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                        x3="-4.50933"
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                        id="a41"
                        x3="-3.10725"
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C15H23O2P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">243.13306099999988</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/C15H23O2P/c1-4-13(3)14-5-7-15(8-6-14)17-18(16)10-9-12(2)11-18/h5-8,12-13H,4,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,17,14,15,16,12,13,6,7,5,4,10,11,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.1,18.4/rA:41P4OO1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s1s6;s4;s2;;s10;s9;s9;s10;s11s12;s11s13;s10;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/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-27287.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=000234190-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">000234190</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="41">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000270 0.000063 0.085577 0.026991</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">-3.438290e-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">1459.0985523025</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="2.644569"
                                 y3="-0.670149"
                                 z3="0.645521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.433979"
                                 y3="-0.584174"
                                 z3="-0.663984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.435855"
                                 y3="-1.849952"
                                 z3="1.710013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.600596"
                                 y3="0.885493"
                                 z3="-0.474301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.200018"
                                 y3="-0.617782"
                                 z3="-0.412581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.209269"
                                 y3="1.532173"
                                 z3="0.899312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.770987"
                                 y3="1.10422"
                                 z3="1.296188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.928115"
                                 y3="1.6075"
                                 z3="-1.665553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.039689"
                                 y3="-0.517241"
                                 z3="-0.403861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.298902"
                                 y3="-0.240757"
                                 z3="0.112481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.781407"
                                 y3="-0.332462"
                                 z3="-0.068248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.582471"
                                 y3="-1.202775"
                                 z3="0.665829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.729784"
                                 y3="0.248761"
                                 z3="-1.310365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.776952"
                                 y3="1.219444"
                                 z3="0.371214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.983221"
                                 y3="-1.092439"
                                 z3="0.822277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.126776"
                                 y3="0.330321"
                                 z3="-1.141026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.051681"
                                 y3="-0.855335"
                                 z3="-1.097755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.21139"
                                 y3="1.838929"
                                 z3="1.66659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.698325"
                                 y3="0.956956"
                                 z3="-0.594058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.985608"
                                 y3="-1.055251"
                                 z3="-1.399857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.959382"
                                 y3="-1.23114"
                                 z3="0.103068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.289507"
                                 y3="2.632135"
                                 z3="0.839675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.917903"
                                 y3="1.189171"
                                 z3="1.677632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.607082"
                                 y3="1.098507"
                                 z3="2.384603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.994151"
                                 y3="1.718408"
                                 z3="0.812634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.828515"
                                 y3="1.502862"
                                 z3="-1.632535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.178292"
                                 y3="2.684278"
                                 z3="-1.662976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.270928"
                                 y3="1.181249"
                                 z3="-2.625957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.564193"
                                 y3="-0.834978"
                                 z3="1.011849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.018007"
                                 y3="-1.811554"
                                 z3="1.34966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.224449"
                                 y3="0.759122"
                                 z3="-2.136684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.885091"
                                 y3="1.219959"
                                 z3="0.412918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.498584"
                                 y3="1.851377"
                                 z3="-0.496755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.464916"
                                 y3="-1.620186"
                                 z3="1.654769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.711182"
                                 y3="0.923567"
                                 z3="-1.854727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.736355"
                                 y3="-1.899039"
                                 z3="-1.275652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.144047"
                                 y3="-0.846675"
                                 z3="-0.923667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.85392"
                                 y3="-0.282076"
                                 z3="-2.023101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.582072"
                                 y3="2.870508"
                                 z3="1.810982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.509327"
                                 y3="1.245919"
                                 z3="2.552261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.107255"
                                 y3="1.872608"
                                 z3="1.642168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H23O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.13306099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23O2P/c1-4-13(3)14-5-7-15(8-6-14)17-18(16)10-9-12(2)11-18/h5-8,12-13H,4,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,17,14,15,16,12,13,6,7,5,4,10,11,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.1,18.4/rA:41P4OO1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s1s6;s4;s2;;s10;s9;s9;s10;s11s12;s11s13;s10;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 1.785420 0.000000 1.602698 2.870855 0.000000 2.738625 3.496193 4.115822 0.000000 1.881952 2.777644 3.022568 1.556955 0.000000 2.713470 3.824272 3.903973 1.567847 2.518622 0.000000 1.894132 2.912136 3.001782 2.555375 2.815548 1.552195 0.000000 3.489447 3.468038 5.057199 1.546805 2.568219 2.581328 3.219339 0.000000 2.812469 1.419926 3.462108 4.772263 4.161553 4.825324 3.602678 4.607195 0.000000 6.977127 5.795408 7.106235 8.989651 8.523466 8.726475 7.293384 8.617498 4.377948 0.000000 5.483130 4.264709 5.717063 7.492814 6.995732 7.299492 5.895322 7.164672 2.846992 1.530968 0.000000 3.270763 2.493419 3.258750 5.703064 4.937346 5.522248 4.118891 5.803307 1.414665 3.878599 2.476213 0.000000 4.007012 2.406961 4.852685 5.432990 5.085259 5.560941 4.447620 4.865013 1.414425 3.873335 2.467758 2.456420 0.000000 7.663210 6.549835 7.952242 9.421509 9.196506 9.007156 7.605277 8.948586 5.178498 1.558095 2.565880 4.852588 4.488820 0.000000 4.650378 3.760926 4.570573 6.995711 6.323181 6.726177 5.258555 6.958654 2.434426 2.567402 1.416934 1.413772 2.813909 3.654202 0.000000 5.192150 3.707135 5.805137 6.783087 6.438777 6.764089 5.525126 6.210316 2.440357 2.572069 1.420801 2.828425 1.409580 3.178182 2.428871 0.000000 7.893388 6.505803 8.058289 9.827799 9.280077 9.770039 8.412191 9.328702 5.149548 1.552113 2.547042 4.817134 4.465761 2.556962 3.627422 3.156378 0.000000 7.371718 6.570631 7.602341 9.118309 9.006118 8.461106 7.030689 8.798197 5.282989 2.597693 3.125612 4.839684 4.848966 1.543250 3.777634 3.808441 3.950538 0.000000 3.675521 4.534823 4.881720 1.106552 2.181206 2.185936 3.487696 2.169090 5.850606 10.093476 8.593307 6.760189 6.506552 10.522931 8.075405 7.869184 10.913328 10.202493 0.000000 2.475936 2.697079 3.564348 2.236370 1.100938 3.468568 3.661595 2.676592 4.105087 8.460713 6.934558 5.015592 4.893197 9.224608 6.369159 6.272802 9.044547 9.217926 2.762551 0.000000 2.442811 3.665433 3.055060 2.223110 1.103964 2.971964 3.415628 3.499916 4.997000 9.311110 7.794664 5.570425 6.046033 10.043578 6.981134 7.362035 10.089826 9.796580 2.412423 1.799432 0.000000 3.694401 4.556279 4.927740 2.207729 3.483980 1.104496 2.202006 2.730686 5.433774 9.085323 7.720815 6.202655 5.957888 9.187809 7.295195 7.098606 10.157454 8.577774 2.616598 4.324890 3.989513 0.000000 3.112936 4.556934 3.924013 2.196297 2.854720 1.107066 2.182193 3.511633 5.571483 9.457478 8.040077 6.082702 6.458240 9.782528 7.318667 7.636096 10.548715 9.152393 2.413205 3.921421 2.887711 1.783031 0.000000 2.480717 3.674434 3.029489 3.491820 3.647922 2.227366 1.100702 4.290451 4.120398 7.392481 6.090974 4.292241 5.050696 7.654562 5.320901 5.952275 8.637185 6.896037 4.295142 4.567400 4.020693 2.751249 2.418248 0.000000 2.481164 2.792146 3.705885 3.023823 3.438718 2.224622 1.102055 3.145462 3.209035 6.628051 5.271430 3.897928 3.753240 6.803797 4.870364 4.767139 7.740639 6.265182 4.034786 4.068685 4.242159 2.470686 3.094615 1.797512 0.000000 3.153625 2.690454 4.750597 2.205203 2.804717 2.884023 2.956289 1.105061 3.656228 7.542238 6.106278 4.923187 3.786562 7.870099 5.992870 5.115793 8.242850 7.781865 3.100364 2.817258 3.876555 3.085705 3.926977 4.043505 2.592581 0.000000 4.351281 4.383152 5.913745 2.197024 3.530943 2.809560 3.637821 1.105462 5.381740 9.141712 7.751212 6.572471 5.490472 9.299466 7.642272 6.750365 9.901552 9.065726 2.537071 3.753723 4.365720 2.505664 3.733903 4.622366 3.439771 1.794037 0.000000 4.095764 3.874834 5.599670 2.196765 2.853169 3.543229 4.199878 1.105254 5.072077 9.108410 7.653014 6.330474 5.254278 9.531455 7.494955 6.622667 9.664063 9.529335 2.493268 2.566449 3.706908 3.757129 4.351956 5.280241 4.158865 1.780696 1.787459 0.000000 7.219946 6.232928 7.107621 9.442564 8.881867 9.087888 7.592510 9.233281 4.827103 1.110108 2.144168 4.013616 4.611926 2.162482 2.600700 3.454532 2.165292 2.775416 10.540837 8.886166 9.575036 9.509917 9.718569 7.553145 7.040692 8.192093 9.796474 9.765151 0.000000 2.949143 2.750673 2.444855 5.621478 4.692526 5.380520 4.010423 6.005862 2.179576 4.757491 3.469135 1.094902 3.446712 5.756382 2.190930 3.923167 5.710160 5.595915 6.611256 4.886072 5.129138 6.184834 5.755076 4.030245 4.080953 5.270464 6.826159 6.545971 4.697273 0.000000 4.244378 2.593005 5.355517 5.104953 4.944118 5.428880 4.569063 4.264446 2.168305 4.760217 3.465259 3.439665 1.094822 5.217924 3.908581 2.189533 5.194999 5.614853 6.123568 4.643215 5.987465 5.722123 6.416988 5.345539 3.813252 3.182437 4.828535 4.541585 5.593549 4.338405 0.000000 8.739663 7.614683 8.963535 10.528469 10.284365 10.110893 8.701796 10.038388 6.228002 2.177142 3.503482 5.835356 5.521786 1.108924 4.554048 4.163067 2.698805 2.180847 11.630077 10.290453 11.122342 10.280993 10.876816 8.718904 7.905105 8.954934 10.379077 10.600990 2.515205 6.701800 6.225408 0.000000 7.660778 6.415230 8.164319 9.150329 9.042649 8.824829 7.524596 8.510865 5.120049 2.188165 2.810955 5.100528 4.175427 1.109143 4.090593 2.890358 2.827261 2.182360 10.236523 9.013634 9.965682 8.923350 9.686935 7.704513 6.624786 7.422792 8.794428 9.049139 3.081671 6.101304 4.706444 1.774428 0.000000 5.294147 4.653098 4.906465 7.793127 7.049829 7.419759 5.913176 7.893880 3.424543 2.764956 2.174210 2.166987 3.910967 3.880274 1.097082 3.425680 3.853925 3.875021 8.850841 7.159550 7.594691 8.023020 7.899305 5.800786 5.633709 6.969950 8.583010 8.458383 2.331708 2.508908 5.005588 4.615866 4.562522 0.000000 6.121702 4.568754 6.847756 7.441043 7.226356 7.473137 6.325747 6.677111 3.427569 2.783238 2.184959 3.925041 2.162783 3.051190 3.429367 1.096741 3.035693 3.935503 8.503541 6.997830 8.204467 7.693416 8.411364 6.803415 5.466877 5.574334 7.113489 7.029300 3.839712 5.019707 2.508064 3.912002 2.428935 4.341415 0.000000 7.725226 6.338456 7.768990 9.776218 9.068918 9.824860 8.484934 9.355259 5.047770 2.206395 2.780973 4.637767 4.546082 3.526861 3.554104 3.434832 1.104715 4.785894 10.839918 8.763563 9.816021 10.318543 10.557633 8.735492 7.921273 8.302262 10.031338 9.614710 2.528740 5.431747 5.307023 3.728138 3.837817 3.718140 3.521897 0.000000 8.929350 7.587017 9.030922 10.892644 10.359212 10.778373 9.392102 10.393354 6.214283 2.201204 3.507635 5.795208 5.537487 2.795445 4.518981 4.191781 1.106185 4.202031 11.983468 10.142986 11.157425 11.138696 11.544616 9.555660 8.707736 9.302133 10.934573 10.746254 2.498459 6.638518 6.252330 2.474771 3.188932 4.558800 3.973058 1.792473 0.000000 7.968656 6.440197 8.338777 9.651418 9.202188 9.693987 8.430819 8.990132 5.159908 2.206912 2.849438 5.130624 4.218801 2.827230 4.122351 2.930939 1.106346 4.304106 10.720412 8.895138 10.085743 10.014508 10.552181 8.774988 7.677200 7.896731 9.513664 9.261080 3.098478 6.119681 4.746472 3.041975 2.647190 4.585260 2.464397 1.785237 1.786604 0.000000 8.131352 7.365674 8.458383 9.668722 9.707600 8.939237 7.579727 9.279265 6.143537 3.555989 4.127095 5.822355 5.608608 2.199300 4.841127 4.603844 4.750073 1.105626 10.729980 9.956215 10.525200 8.927775 9.648534 7.426504 6.750610 8.285232 9.425871 10.045677 3.790720 6.579913 6.247471 2.525223 2.524133 4.967201 4.552827 5.683282 4.871911 4.971205 0.000000 7.647562 7.001168 7.650448 9.606283 9.387031 8.878519 7.389233 9.439869 5.704466 2.864788 3.513412 4.997492 5.495375 2.197565 3.852528 4.489459 4.246414 1.106725 10.685457 9.647722 10.089144 9.070503 9.467886 7.119910 6.748687 8.451181 9.762777 10.193675 2.589597 5.593849 6.370507 2.543657 3.108568 3.633134 4.770616 4.959357 4.374167 4.836057 1.787198 0.000000 6.367291 5.654814 6.677434 8.053869 7.988759 7.362014 5.938337 7.778672 4.449817 2.868149 2.809632 4.097042 4.123918 2.197689 3.275237 3.329588 4.327776 1.104918 9.131121 8.254392 8.779107 7.478834 8.054285 5.814128 5.170711 6.789238 8.041267 8.551751 3.138629 4.840028 4.881613 3.106989 2.551713 3.551390 3.644973 5.039143 4.816650 4.596488 1.788683 1.785165 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H23O2P</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="-2.485453"
                                 y3="0.931421"
                                 z3="0.144248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.276872"
                                 y3="0.239487"
                                 z3="-0.973018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.259241"
                                 y3="2.464909"
                                 z3="0.551535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.464237"
                                 y3="-0.938708"
                                 z3="-0.150874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.042016"
                                 y3="0.420544"
                                 z3="-0.78196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.081591"
                                 y3="-0.889518"
                                 z3="1.368766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.637098"
                                 y3="-0.346104"
                                 z3="1.534452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.802813"
                                 y3="-2.134816"
                                 z3="-0.875063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.116437"
                                 y3="0.280957"
                                 z3="-0.702539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.450849"
                                 y3="0.215143"
                                 z3="-0.090192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.934744"
                                 y3="0.233659"
                                 z3="-0.302196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.748934"
                                 y3="1.372101"
                                 z3="-0.061735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.87435"
                                 y3="-0.825109"
                                 z3="-1.152854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.907942"
                                 y3="-0.970508"
                                 z3="0.811451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.148027"
                                 y3="1.327425"
                                 z3="0.136497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.270105"
                                 y3="-0.838253"
                                 z3="-0.956364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.211807"
                                 y3="0.197335"
                                 z3="-1.442848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.334152"
                                 y3="-0.920508"
                                 z3="2.243193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.562941"
                                 y3="-1.042771"
                                 z3="-0.231368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.821812"
                                 y3="0.354439"
                                 z3="-1.858624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.792211"
                                 y3="1.211792"
                                 z3="-0.609133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.177695"
                                 y3="-1.893501"
                                 z3="1.818982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.784827"
                                 y3="-0.218941"
                                 z3="1.899218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.472592"
                                 y3="0.155319"
                                 z3="2.500401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.869428"
                                 y3="-1.123618"
                                 z3="1.390644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.701804"
                                 y3="-2.041014"
                                 z3="-0.886857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.068474"
                                 y3="-3.087483"
                                 z3="-0.381206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.139923"
                                 y3="-2.191324"
                                 z3="-1.926134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.725115"
                                 y3="1.151767"
                                 z3="0.438821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.157625"
                                 y3="2.234233"
                                 z3="0.263674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.361309"
                                 y3="-1.650609"
                                 z3="-1.656812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.015979"
                                 y3="-0.966306"
                                 z3="0.855586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.620072"
                                 y3="-1.926102"
                                 z3="0.32754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.637684"
                                 y3="2.171515"
                                 z3="0.637835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.845553"
                                 y3="-1.70005"
                                 z3="-1.315538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.911461"
                                 y3="1.047679"
                                 z3="-2.080895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.304021"
                                 y3="0.255133"
                                 z3="-1.277396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.005353"
                                 y3="-0.733434"
                                 z3="-2.004138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.690007"
                                 y3="-1.776141"
                                 z3="2.846244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.641037"
                                 y3="0.008341"
                                 z3="2.760786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.229635"
                                 y3="-0.947241"
                                 z3="2.230105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a17 a36" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C15H23O2P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">243.13306099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H23O2P/c1-4-13(3)14-5-7-15(8-6-14)17-18(16)10-9-12(2)11-18/h5-8,12-13H,4,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,8,17,14,15,16,12,13,6,7,5,4,10,11,9,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.1,18.4/rA:41P4OO1CCCCCC3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;s4;s1s6;s4;s2;;s10;s9;s9;s10;s11s12;s11s13;s10;s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8192691 0.1588071 0.1556739</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= 12561 NPrTT= 61871 LenC2= 10917 LenP2D= 34011.</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= 234 RedAO= T EigKep= 6.29D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41.</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">-1075.43199408144</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.15831889965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.273675181790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1075.52246854113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.364149641479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1074.99491064269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.527557898439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.01337642019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.018465777501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.01659423148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003217811288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02688271761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010288486131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02755036030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000667642691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02764732646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096966160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02766519832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017871865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02779910964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133911319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02779405569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005053953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02779999216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005936472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02780001524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02780009497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02780010462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02780010502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02780010507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1076.02780010506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1076.02780011</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.071093040639e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.438998780780e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.832779387733e+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=384676180.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186100 IEndB=      186100 NGot=   939524096 MDV=   561336737</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336737 LenY=   561281540</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=  27495 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523448 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=384502075.</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= 27495 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.32D+02 8.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 8.23D+01 1.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.04D-01 5.64D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 5.53D-05 6.20D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 4.28D-09 4.04D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.15D-13 4.69D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.12D-16 1.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 564 with 126 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 191.60 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">255.028 0.118 170.109 1.214 11.454 149.649</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">380.919 -3.265 349.446 11.252 53.556 253.124</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">PT3110.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T17:11:23.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-76.45512 -18.78705 -18.72778 -9.96013 -9.93005 -9.92027 -9.92019 -9.91906 -9.90320 -9.90161 -9.90142 -9.90081 -9.89897 -9.89632 -9.89355 -9.88844 -9.87911 -9.87536 -6.42846 -4.64658 -4.64379 -4.64241 -0.94774 -0.86457 -0.77541 -0.76967 -0.72356 -0.68458 -0.67215 -0.66712 -0.65209 -0.63781 -0.60551 -0.56751 -0.55407 -0.54091 -0.51613 -0.51240 -0.49561 -0.46398 -0.44335 -0.43032 -0.42046 -0.41295 -0.39738 -0.38959 -0.38126 -0.37966 -0.37000 -0.36592 -0.36349 -0.36283 -0.35453 -0.34910 -0.34442 -0.33396 -0.32688 -0.32046 -0.31619 -0.30828 -0.30393 -0.30261 -0.29951 -0.29048 -0.28345 -0.27595 -0.27277 -0.26553 -0.22562 -0.22176 -0.21284 -0.19292</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="162">-0.03915 -0.02951 -0.01667 0.01198 0.04429 0.04790 0.07908 0.08618 0.09144 0.09716 0.10321 0.10488 0.10873 0.11135 0.11505 0.12056 0.12427 0.13055 0.14316 0.15192 0.15583 0.15775 0.16139 0.16517 0.16789 0.17093 0.17302 0.17852 0.18403 0.18924 0.19193 0.19357 0.19533 0.20078 0.21197 0.21383 0.21704 0.22599 0.23181 0.23932 0.24589 0.24898 0.25683 0.26270 0.26755 0.28002 0.29113 0.29544 0.30190 0.30732 0.31163 0.31967 0.32421 0.32455 0.33214 0.33936 0.34566 0.35275 0.35613 0.36179 0.37355 0.37997 0.38875 0.39350 0.40229 0.40634 0.41274 0.42032 0.43251 0.43872 0.44378 0.45233 0.45705 0.46102 0.46438 0.46713 0.48291 0.48814 0.50034 0.50951 0.52523 0.53381 0.54745 0.56270 0.57427 0.59801 0.61241 0.61800 0.64299 0.65430 0.69122 0.70500 0.72564 0.74263 0.76086 0.77311 0.80379 0.80751 0.83960 0.86774 0.88572 0.89722 0.91504 0.92475 0.94219 0.94508 0.95753 0.96748 0.97626 0.99817 1.01071 1.02228 1.03586 1.04656 1.05838 1.06906 1.08707 1.10304 1.10404 1.11240 1.11903 1.12518 1.13686 1.14200 1.14573 1.15798 1.17306 1.21186 1.22229 1.23128 1.25820 1.28477 1.30351 1.33082 1.36474 1.37638 1.42118 1.49471 1.56063 1.73039 4.70259 4.75358 4.83688 6.35377 22.31398 22.47453 22.51744 22.56595 22.57391 22.58959 22.61928 22.62016 22.63906 22.64582 22.64853 22.66558 22.69465 22.72559 22.79340 41.51309 41.55610 166.73611</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">P O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">1.134300 -0.542287 -0.626950 -0.070451 -0.757390 -0.403463 -0.740799 -0.704434 0.343258 -0.214558 0.548773 -0.356042 -0.410434 -0.367162 -0.447951 -0.381578 -0.716390 -0.693320 0.237216 0.281728 0.287585 0.232138 0.230674 0.282351 0.282019 0.245010 0.212378 0.222384 0.201738 0.298943 0.242339 0.196951 0.195179 0.233385 0.229646 0.229047 0.210326 0.208340 0.211508 0.205608 0.230385</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">P O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">1.134300 -0.542287 -0.626950 0.166764 -0.188077 0.059349 -0.176429 -0.024661 0.343258 -0.012820 0.548773 -0.057099 -0.168095 0.024968 -0.214566 -0.151932 -0.068676 -0.045820</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">-5.85174506e-01 -1.58842786e+00 2.76403170e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.55028060e+02 1.18115489e-01 1.70109089e+02 1.21359806e+00 1.14544141e+01 1.49648586e+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">-23.9663 -18.4251 -10.2700 -0.0019 -0.0015 -0.0013 1.9241 13.9052 42.1527</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">-19.9739 9.8852 42.1030 42.6275 61.9487 88.3712 105.9229 131.8077 161.2183 178.3935 182.3467 219.1493 220.3929 232.0764 235.3415 248.5595 264.3054 296.9241 330.0734 347.0482 350.0019 373.0753 413.9190 426.7599 448.0482 485.5515 531.6047 555.4284 583.2100 587.9571 632.2304 637.5407 707.4615 722.9994 736.9828 776.3430 797.1600 801.6851 827.3278 835.0551 847.1057 856.2911 866.9528 914.5920 925.9122 952.9076 960.6095 973.0955 978.7996 996.1255 1007.5988 1013.8054 1019.6028 1028.2368 1045.4291 1066.1964 1084.9729 1099.8676 1112.9574 1122.3525 1150.4113 1152.5570 1172.5231 1199.7751 1206.5584 1215.5538 1218.8149 1246.1775 1258.2702 1283.2689 1285.2138 1299.5623 1314.5844 1329.7891 1332.5123 1337.1545 1380.4632 1385.8958 1392.0532 1394.1109 1414.6035 1420.9566 1425.6074 1457.5503 1463.4673 1474.3396 1474.9732 1476.8596 1477.3979 1483.6065 1485.2531 1493.6202 1581.7705 1613.4732 2963.3850 2970.9946 2974.0215 2975.4633 2979.8100 2993.9837 3011.9459 3018.6604 3037.3340 3043.0931 3064.0020 3066.0269 3068.6051 3076.1437 3077.6039 3079.3925 3081.6637 3117.1756 3122.0596 3123.3140 3125.2703 3156.7869 3160.0783</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">3.3733 4.2410 3.4674 3.4715 3.1232 4.1131 2.4357 3.1774 2.7300 3.6872 2.4907 1.2790 1.1032 2.6276 1.5234 2.5225 3.2820 4.5505 3.9150 2.3181 2.4848 2.6875 2.9883 3.8798 3.5911 5.3548 4.1235 2.6560 3.7229 3.7365 5.2800 5.0794 2.7616 2.9711 3.5357 2.7226 1.3187 1.8370 5.0435 1.3692 1.7810 1.7313 1.8838 2.0110 1.7083 1.3516 1.2439 1.3611 2.1375 1.7848 2.4796 4.6591 1.4261 2.5486 1.4449 1.6242 1.4678 2.5396 1.4901 1.0636 1.8485 1.6396 1.6403 1.6680 1.5421 2.4716 1.4988 1.3062 1.2477 1.3031 1.4411 1.2865 1.3840 1.5303 1.7612 1.3856 3.1442 1.2189 1.2209 1.2033 2.7620 1.0885 1.0801 1.0843 1.0694 1.0537 1.0481 1.0551 1.0920 1.0626 1.0502 2.2417 6.9431 6.3519 1.0693 1.0707 1.0355 1.0388 1.0357 1.0651 1.0794 1.1009 1.0618 1.0627 1.0999 1.0996 1.0992 1.0996 1.1000 1.0997 1.0998 1.1041 1.0896 1.1054 1.0879 1.0954 1.0960</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0008 0.0002 0.0036 0.0037 0.0071 0.0189 0.0161 0.0325 0.0418 0.0691 0.0488 0.0362 0.0316 0.0834 0.0497 0.0918 0.1351 0.2364 0.2513 0.1645 0.1793 0.2204 0.3016 0.4163 0.4247 0.7438 0.6866 0.4828 0.7461 0.7610 1.2435 1.2164 0.8144 0.9150 1.1314 0.9668 0.4937 0.6956 2.0339 0.5625 0.7530 0.7479 0.8342 0.9911 0.8629 0.7231 0.6763 0.7594 1.2065 1.0434 1.4832 2.8214 0.8735 1.5876 0.9304 1.0878 1.0180 1.8100 1.0875 0.7894 1.4414 1.2833 1.3287 1.4147 1.3227 2.1517 1.3118 1.1951 1.1639 1.2644 1.4024 1.2802 1.4092 1.5944 1.8425 1.4596 3.5302 1.3794 1.3940 1.3779 3.2564 1.2949 1.2934 1.3572 1.3495 1.3495 1.3434 1.3558 1.4043 1.3780 1.3650 2.9465 10.2351 9.7427 5.5325 5.5682 5.3964 5.4185 5.4182 5.6253 5.7692 5.9107 5.7714 5.7983 6.0838 6.0901 6.0983 6.1307 6.1385 6.1443 6.1535 6.3212 6.2573 6.3536 6.2608 6.4313 6.4487</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.3894 2.2001 0.2561 0.1455 0.4363 3.1624 0.9426 1.0631 0.6471 2.1020 0.0733 0.6561 0.0952 3.8587 0.6947 5.8851 5.9526 19.5859 5.3397 1.6858 3.5580 7.6195 0.2789 2.0983 2.1741 26.0666 8.7425 34.7694 9.3488 46.9747 8.7978 6.8721 26.9267 85.3655 2.6520 3.8602 3.5727 13.8581 146.2378 18.1633 22.7754 30.4364 27.9586 7.4440 8.7310 0.5049 7.7823 0.6036 4.8415 24.5960 7.5378 78.6112 1.1521 4.5607 3.2355 9.0679 57.5947 3.6060 10.1582 10.8924 3.4883 24.6374 113.1359 115.8675 4.8892 31.0411 7.3224 1.3117 8.3338 0.0602 1.7138 6.6115 3.0319 0.0628 6.7199 4.2701 9.8183 7.2978 14.7262 16.0334 2.6499 23.6212 3.2908 6.9554 2.4936 2.6495 5.7513 15.6254 8.0850 6.7939 12.7095 183.9109 6.2753 36.8907 12.7815 32.8432 67.5639 16.1714 25.1615 18.4886 48.4376 31.7195 12.1819 1.9187 14.5598 22.3809 73.6550 32.4987 55.2317 53.5345 38.8723 2.3839 17.5261 5.9212 20.3024 5.0779 5.9022</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="41">30.97376 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">266.14357</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 0.00824 0.0034 -0.00816 0.99973 -0.02173 -0.00358 0.02171 0.99976</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03932 0.00762 0.00747</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.81927 0.15881 0.15567</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">909687.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="116">14.22 60.58 61.33 89.13 127.15 152.40 189.64 231.96 256.67 262.36 315.31 317.10 333.91 338.60 357.62 380.28 427.21 474.90 499.32 503.57 536.77 595.54 614.01 644.64 698.60 764.86 799.14 839.11 845.94 909.64 917.28 1017.88 1040.23 1060.35 1116.98 1146.93 1153.44 1190.34 1201.46 1218.79 1232.01 1247.35 1315.89 1332.18 1371.02 1382.10 1400.07 1408.27 1433.20 1449.71 1458.64 1466.98 1479.40 1504.14 1534.02 1561.03 1582.46 1601.30 1614.81 1655.18 1658.27 1687.00 1726.21 1735.97 1748.91 1753.60 1792.97 1810.37 1846.34 1849.13 1869.78 1891.39 1913.27 1917.19 1923.86 1986.18 1993.99 2002.85 2005.81 2035.30 2044.44 2051.13 2097.09 2105.60 2121.24 2122.15 2124.87 2125.64 2134.58 2136.95 2148.98 2275.81 2321.43 4263.64 4274.59 4278.95 4281.02 4287.28 4307.67 4333.51 4343.17 4370.04 4378.33 4408.41 4411.32 4415.03 4425.88 4427.98 4430.55 4433.82 4484.91 4491.94 4493.75 4496.56 4541.91 4546.64</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.346481</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.365525</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.366469</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.297837</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1075.681319</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1075.662275</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1075.661331</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1075.729963</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">73.691</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">144.449</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.636</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.028</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">227.593</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">67.729</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">67.785</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">8.034</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.158</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.133</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.394</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.957</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.696</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.342</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.920</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.535</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.345</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.304</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.966</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.810</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.956</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.863</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.838</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.765</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.741</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.671</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.738</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.633</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.434</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.260</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.581</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.180</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.727</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.575</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.166</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.744</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.527</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.067</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.440</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.913</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.788</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.412</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.869</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.807</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.365</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.802</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.282</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.695</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.180</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.584</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.128</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.533</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.068</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.479</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.057</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.471</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.237099e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.374930</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">51.520181</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.227818e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">7.357588</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">16.941473</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.170659e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.232129</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.955178</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.609835e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.785213</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.623530</scalar>
                     </list>
                  </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">-1.4874 -4.0374 0.7025</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3596</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.2543 -125.0642 -118.2331</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.4928 0.2770 -0.2770</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.5962 -12.2136 -5.3826 9.4928 0.2770 -0.2770</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.6116 -30.9530 5.4183 22.9071 -15.4147 2.3235 -17.4411 -3.8069 -7.1039 13.8001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7603.6948 -1119.6652 -941.1773 37.0486 27.4904 82.9353 -9.8277 5.6037 10.6173 -1551.7552 -1500.1242 -325.8695 -5.9604 18.8013 -2.6347</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="162">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="72">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1076.0278001</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.826E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.295E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3464815</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3655252</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H23O2P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5627121 1.5469019 -0.4820587</array>
                  <array dataType="xsd:double"
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      </module>
   </module>
</module>
