<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000205660</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-Nov-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="-0.43852"
                        y3="1.38887"
                        z3="-0.85849"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-0.40976"
                        y3="-1.38668"
                        z3="-0.8842"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.40008"
                        y3="-0.01529"
                        z3="-0.19117"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.65067"
                        y3="0.0164"
                        z3="-1.32512"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.27922"
                        y3="2.08953"
                        z3="0.59125"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.32303"
                        y3="-2.09914"
                        z3="0.55219"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.79967"
                        y3="-0.03205"
                        z3="0.02006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.03137"
                        y3="0.03335"
                        z3="-1.61598"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.39655"
                        y3="3.48508"
                        z3="0.80253"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.46824"
                        y3="-3.49563"
                        z3="0.73837"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.51253"
                        y3="1.17932"
                        z3="0.17455"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.71257"
                        y3="1.26286"
                        z3="-1.77425"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.48455"
                        y3="-1.26104"
                        z3="0.16189"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.73731"
                        y3="-1.17868"
                        z3="-1.79878"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.87717"
                        y3="1.14826"
                        z3="0.4609"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.06332"
                        y3="1.26534"
                        z3="-2.12049"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.84949"
                        y3="-1.26428"
                        z3="0.44828"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.08777"
                        y3="-1.14684"
                        z3="-2.14471"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.68962"
                        y3="3.92648"
                        z3="2.11581"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.77411"
                        y3="-3.95425"
                        z3="2.04281"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.26333"
                        y3="4.4293"
                        z3="-0.23724"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.3498"
                        y3="-4.42387"
                        z3="-0.31743"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.5552"
                        y3="-0.06668"
                        z3="0.59646"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.75995"
                        y3="0.06795"
                        z3="-2.3084"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.8399"
                        y3="5.28709"
                        z3="2.37142"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.95147"
                        y3="-5.31596"
                        z3="2.2740"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.4145"
                        y3="5.78777"
                        z3="0.04763"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.52815"
                        y3="-5.78394"
                        z3="-0.05697"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.70141"
                        y3="6.22597"
                        z3="1.34299"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.82775"
                        y3="-6.23917"
                        z3="1.22961"/>
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                        id="a31"
                        x3="0.50372"
                        y3="1.49615"
                        z3="1.40255"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.53794"
                        y3="-1.51595"
                        z3="1.37342"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.02247"
                        y3="2.14491"
                        z3="0.08881"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.21135"
                        y3="2.21619"
                        z3="-1.63343"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.97227"
                        y3="-2.21414"
                        z3="0.06656"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.25549"
                        y3="-2.1446"
                        z3="-1.67736"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.41927"
                        y3="2.08689"
                        z3="0.57984"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.58052"
                        y3="2.21734"
                        z3="-2.24364"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.36992"
                        y3="-2.21628"
                        z3="0.55735"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.62413"
                        y3="-2.0855"
                        z3="-2.28685"/>
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                        id="a41"
                        x3="0.79635"
                        y3="3.20994"
                        z3="2.92509"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.86973"
                        y3="-3.25007"
                        z3="2.86425"/>
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                        id="a43"
                        x3="0.05294"
                        y3="4.13312"
                        z3="-1.26077"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.13024"
                        y3="-4.11395"
                        z3="-1.33495"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.61854"
                        y3="-0.08003"
                        z3="0.81617"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.81159"
                        y3="0.0813"
                        z3="-2.57732"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.06598"
                        y3="5.62225"
                        z3="3.38391"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.18732"
                        y3="-5.66439"
                        z3="3.27976"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.3090"
                        y3="6.51511"
                        z3="-0.75814"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.43405"
                        y3="-6.49894"
                        z3="-0.87511"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.81759"
                        y3="7.28567"
                        z3="1.55027"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.96506"
                        y3="-7.29988"
                        z3="1.41787"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C24H22N4P2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.2311219999997</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/C24H22N4P2/c1-5-13-21(14-6-1)25-29-27(23-17-9-3-10-18-23)30(26-22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20,25-26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,23,24,25,27,26,28,15,17,16,18,19,21,20,22,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52PPNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s9;s10;s9;s10;s15s17;s16s18;s19;s20;s21;s22;s25s27;s26s28;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/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-6296.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=000205660.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000205660</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">31 31 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">30.9737634 30.9737634 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 1 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 2 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 4 5 3 4 6 7 8 9 31 10 32 11 13 12 14 19 21 20 22 15 33 16 34 17 35 18 36 23 37 24 38 23 39 24 40 25 41 26 42 27 43 28 44 45 46 29 47 30 48 29 49 30 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.828 1.8132 1.7629 1.828 1.8132 1.7629 1.4155 1.4111 1.4163 1.0299 1.4163 1.0299 1.414 1.4141 1.4145 1.4145 1.4161 1.4108 1.4161 1.4108 1.3947 1.0862 1.3944 1.0862 1.3947 1.0862 1.3944 1.0862 1.3979 1.0904 1.398 1.0904 1.3979 1.0904 1.398 1.0904 1.3925 1.0862 1.3925 1.0862 1.3962 1.0861 1.3962 1.0861 1.0859 1.0856 1.3994 1.0902 1.3994 1.0902 1.3972 1.0906 1.3972 1.0906 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">3 3 4 3 3 4 1 1 2 1 1 2 1 1 9 2 2 10 3 3 11 4 4 12 5 5 19 6 6 20 7 7 15 8 8 16 7 7 17 8 8 18 11 11 23 12 12 24 13 13 23 14 14 24 9 9 25 10 10 26 9 9 27 10 10 28 15 15 17 16 16 18 19 19 29 20 20 30 21 21 29 22 22 30 25 25 27 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">4 5 5 4 6 6 2 7 7 2 8 8 9 31 31 10 32 32 11 13 13 12 14 14 19 21 21 20 22 22 15 33 33 16 34 34 17 35 35 18 36 36 23 37 37 24 38 38 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 17 45 45 18 46 46 29 47 47 30 48 48 29 49 49 30 50 50 27 51 51 28 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">80.1249 102.6651 105.5401 80.1249 102.6782 105.5316 98.7946 125.7085 125.6851 99.8949 129.176 129.1729 123.2317 120.5014 115.603 123.2441 120.5032 115.6025 120.3062 120.2736 119.3031 120.3124 120.3095 119.3406 117.5555 122.7989 119.6304 117.5516 122.8041 119.6293 119.7768 121.6997 118.5187 119.7247 121.7456 118.5298 119.777 121.6934 118.5246 119.725 121.7448 118.5302 120.9199 119.3176 119.7625 120.9678 119.2788 119.7532 120.9196 119.3191 119.7613 120.9675 119.2793 119.7531 119.8088 120.3764 119.8147 119.8093 120.3761 119.8146 119.3788 122.0272 118.5924 119.3792 122.0278 118.5914 119.3027 120.3494 120.3478 119.2712 120.3646 120.3642 120.6603 119.5531 119.7866 120.6606 119.5531 119.7863 121.0994 119.1872 119.7131 121.0999 119.1867 119.7132 119.421 120.2519 120.3271 119.4204 120.2519 120.3276</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">4 4 5 5 3 3 5 5 3 3 4 4 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 1 1 2 2 1 1 31 31 2 2 32 32 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 5 5 21 21 5 5 19 19 6 6 22 22 6 6 20 20 7 7 33 33 8 8 34 34 7 7 35 35 8 8 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 9 9 41 41 10 10 42 42 9 9 43 43 10 10 44 44 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">3 3 3 3 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">2 7 2 7 2 8 2 8 9 31 9 31 1 7 1 7 1 8 1 8 10 32 10 32 11 13 11 13 12 14 12 14 19 21 19 21 20 22 20 22 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 25 41 25 41 27 43 27 43 26 42 26 42 28 44 28 44 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 17 45 17 45 18 46 18 46 15 45 15 45 16 46 16 46 29 47 29 47 30 48 30 48 29 49 29 49 30 50 30 50 27 51 27 51 28 52 28 52 25 51 25 51 26 52 26 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-7.7946 -154.7389 -111.6578 101.3979 7.884 -157.8767 108.4044 -57.3563 -140.0725 30.1729 136.8172 -52.9374 7.7948 154.7501 111.6476 -101.3971 -7.8838 157.8776 -108.419 57.3424 140.0035 -30.3418 -136.8845 52.7703 -22.5339 161.4278 -160.955 23.0066 -10.182 172.0614 -171.9683 10.2752 165.2845 -16.1457 -5.3996 173.1702 -165.4191 15.9957 5.3605 -173.2246 -176.2115 2.9833 -0.1349 179.0599 176.2176 -2.9568 0.1396 -179.0347 -177.1345 2.8438 0.6438 -179.3779 177.1355 -2.8359 -0.6428 179.3858 178.8078 -1.285 0.1909 -179.9019 -178.9486 0.5841 -0.4073 179.1254 -178.8213 1.2682 -0.1894 179.9001 178.9604 -0.5754 0.4035 -179.1323 -0.0899 179.9183 -179.3103 0.6979 -0.306 179.8115 179.715 -0.1675 0.0803 -179.9217 179.2808 -0.7212 0.3042 -179.8118 -179.7235 0.1605 0.3082 -179.7919 -179.7 0.1999 -0.0386 -179.9667 179.8433 -0.0848 -0.3033 179.7967 179.6987 -0.2013 0.0396 179.9676 -179.8439 0.0842 0.1374 -179.9697 -179.7703 0.1226 -0.1363 179.9697 179.7747 -0.1193 0.3029 -179.8853 -179.2459 0.5659 -0.2993 179.8877 179.2525 -0.5605 -0.2454 179.8499 179.8619 -0.0428 0.2441 -179.851 -179.8622 0.0427 0.0228 179.9274 -179.788 0.1165 -0.0238 -179.9286 179.7882 -0.1166</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">292</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 136154 LenC2= 21827 LenP2D= 63573.</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= 360 RedAO= T EigKep= 8.02D-04 NBF= 360</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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 18 out of a maximum of 292</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="150">0.00185 0.00235 0.00553 0.00777 0.01170 0.01277 0.01365 0.01384 0.01486 0.01533 0.01739 0.01805 0.01827 0.01889 0.01923 0.01943 0.01955 0.01978 0.02005 0.02015 0.02017 0.02026 0.02041 0.02051 0.02058 0.02075 0.02090 0.02098 0.02099 0.02109 0.02110 0.02116 0.02118 0.02123 0.02128 0.02130 0.02132 0.02134 0.02138 0.02139 0.02140 0.02142 0.02144 0.02149 0.02178 0.02359 0.02439 0.05357 0.06524 0.09924 0.10672 0.14997 0.15270 0.15977 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16006 0.16008 0.16010 0.16039 0.16052 0.16096 0.20251 0.21768 0.21987 0.21998 0.22000 0.22001 0.22003 0.22005 0.22015 0.22034 0.22373 0.22758 0.23004 0.23469 0.23644 0.23719 0.23916 0.23970 0.24544 0.24596 0.24997 0.25043 0.25212 0.25369 0.26890 0.29189 0.29292 0.34744 0.34746 0.34763 0.34765 0.34767 0.34778 0.34787 0.34799 0.35033 0.35252 0.35254 0.35260 0.35264 0.35272 0.35278 0.35284 0.35286 0.35307 0.35342 0.35364 0.40364 0.40607 0.40657 0.41017 0.41261 0.41284 0.41358 0.41415 0.42575 0.42786 0.42796 0.43047 0.43238 0.44041 0.44270 0.44296 0.44346 0.44990 0.44996 0.45022 0.45137 0.45704 0.45997 0.46036 0.46098 0.46103 0.46536 0.46636 0.46928 0.50639</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.75225540D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00200357 0.00000199 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000099 0.00000028 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="282">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</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">0.000018 0.000004 0.012936 0.002004</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.890771e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="56">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 1 1 2 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 4 5 3 4 6 7 8 9 31 10 32 11 13 12 14 19 21 20 22 15 33 16 34 17 35 18 36 23 37 24 38 23 39 24 40 25 41 26 42 27 43 28 44 45 46 29 47 30 48 29 49 30 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.8239 1.8262 1.7778 1.8267 1.8233 1.7778 1.4102 1.4104 1.4206 1.0258 1.4205 1.0258 1.4245 1.4245 1.4247 1.4246 1.4229 1.4237 1.4229 1.4237 1.4101 1.0966 1.4101 1.0966 1.41 1.0966 1.4101 1.0966 1.4143 1.0961 1.4143 1.096 1.4143 1.096 1.4143 1.0961 1.4104 1.0974 1.4104 1.0974 1.4104 1.0953 1.4104 1.0953 1.0948 1.0948 1.4139 1.0959 1.4139 1.0959 1.4146 1.0961 1.4146 1.0961 1.0947 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">3 3 4 3 3 4 1 1 2 1 1 2 1 1 9 2 2 10 3 3 11 4 4 12 5 5 19 6 6 20 7 7 15 8 8 16 7 7 17 8 8 18 11 11 23 12 12 24 13 13 23 14 14 24 9 9 25 10 10 26 9 9 27 10 10 28 15 15 17 16 16 18 19 19 29 20 20 30 21 21 29 22 22 30 25 25 27 26 26 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">4 5 5 4 6 6 2 7 7 2 8 8 9 31 31 10 32 32 11 13 13 12 14 14 19 21 21 20 22 22 15 33 33 16 34 34 17 35 35 18 36 36 23 37 37 24 38 38 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 17 45 45 18 46 46 29 47 47 30 48 48 29 49 49 30 50 50 27 51 51 28 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">77.4018 102.8904 103.0333 77.4036 103.4272 102.4564 101.9102 128.4275 128.335 101.9556 128.3565 128.4076 126.3864 118.0902 115.5231 126.4119 118.0679 115.5197 120.6617 120.5518 118.7792 120.5639 120.6457 118.7828 118.9802 122.1132 118.9066 118.9778 122.1179 118.9044 120.2891 120.0404 119.6692 120.2973 120.0801 119.6211 120.3037 120.0482 119.6463 120.2816 120.0889 119.6286 120.8442 119.1216 120.0342 120.835 119.1238 120.0412 120.8316 119.1273 120.0411 120.8502 119.1223 120.0275 120.4629 119.6224 119.9147 120.4641 119.6252 119.9107 120.0318 120.273 119.6951 120.0336 120.2733 119.693 118.9511 120.5211 120.5275 118.9526 120.5275 120.5198 120.6149 119.3 120.0851 120.616 119.2991 120.0849 121.014 119.0823 119.9036 121.0144 119.0804 119.9052 118.9696 120.5207 120.5097 118.9675 120.5227 120.5098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="135">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">4 4 5 5 3 3 5 5 3 3 4 4 4 4 6 6 3 3 6 6 3 3 4 4 1 1 2 2 1 1 2 2 1 1 31 31 2 2 32 32 3 3 13 13 3 3 11 11 4 4 14 14 4 4 12 12 5 5 21 21 5 5 19 19 6 6 22 22 6 6 20 20 7 7 33 33 8 8 34 34 7 7 35 35 8 8 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 9 9 41 41 10 10 42 42 9 9 43 43 10 10 44 44 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">3 3 3 3 4 4 4 4 5 5 5 5 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">2 7 2 7 2 8 2 8 9 31 9 31 1 7 1 7 1 8 1 8 10 32 10 32 11 13 11 13 12 14 12 14 19 21 19 21 20 22 20 22 15 33 15 33 17 35 17 35 16 34 16 34 18 36 18 36 25 41 25 41 27 43 27 43 26 42 26 42 28 44 28 44 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 17 45 17 45 18 46 18 46 15 45 15 45 16 46 16 46 29 47 29 47 30 48 30 48 29 49 29 49 30 50 30 50 27 51 27 51 28 52 28 52 25 51 25 51 26 52 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-8.8002 -176.3576 -109.5143 82.9283 8.8187 176.6089 109.3574 -82.8523 -141.148 39.0577 139.0291 -40.7651 8.8144 176.388 108.8278 -83.5986 -8.8047 -176.5862 -110.0092 82.2093 138.2519 -41.9871 -141.9362 37.8248 -7.7699 173.2219 -172.1787 8.8131 8.7898 -172.233 173.48 -7.5428 -179.1283 0.9128 0.6706 -179.2884 179.0744 -0.959 -0.6919 179.2747 -179.3179 0.2672 -0.2923 179.2928 179.3538 -0.1641 0.3272 -179.1907 179.2417 -0.3098 0.2457 -179.3058 -179.206 0.4437 -0.2108 179.4389 -179.9475 0.0514 0.0129 -179.9883 179.9646 0.0127 0.0056 -179.9463 179.9526 -0.0615 -0.0151 179.9708 179.9956 0.0687 -0.0378 -179.9647 0.0259 179.9979 -179.5607 0.4113 -0.0782 179.9996 179.4753 -0.4468 -0.0964 179.9868 179.4235 -0.4933 0.0078 -179.9968 -179.6435 0.3519 0.2077 -179.9822 -179.764 0.046 -0.1265 -179.9723 179.7949 -0.0509 -0.1725 -179.9825 179.7436 -0.0664 0.1617 -179.9924 -179.8336 0.0122 -0.0235 179.9818 179.9777 -0.017 0.0388 -179.9637 -179.9471 0.0504 -0.0137 -179.9849 179.9384 -0.0328 0.0682 -179.9832 -180.0044 -0.0559 0.0153 179.9934 -179.9901 -0.012 -0.0092 -179.9797 179.9933 0.0228 0.0033 -179.9748 179.9743 -0.0038 -0.0444 179.9261 -179.9925</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-0.438518"
                                 y3="1.388867"
                                 z3="-0.858492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.409756"
                                 y3="-1.386684"
                                 z3="-0.884203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.400084"
                                 y3="-0.015293"
                                 z3="-0.191173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.650665"
                                 y3="0.016402"
                                 z3="-1.325119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.279216"
                                 y3="2.089534"
                                 z3="0.591246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.323032"
                                 y3="-2.099141"
                                 z3="0.552191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.799669"
                                 y3="-0.03205"
                                 z3="0.020062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.031371"
                                 y3="0.03335"
                                 z3="-1.615976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.396549"
                                 y3="3.485083"
                                 z3="0.802525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.468238"
                                 y3="-3.495625"
                                 z3="0.738365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.512532"
                                 y3="1.17932"
                                 z3="0.174554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.712572"
                                 y3="1.262861"
                                 z3="-1.774246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.484547"
                                 y3="-1.261041"
                                 z3="0.161889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.737311"
                                 y3="-1.178679"
                                 z3="-1.798777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.877165"
                                 y3="1.148258"
                                 z3="0.460902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.063323"
                                 y3="1.265339"
                                 z3="-2.120491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.849487"
                                 y3="-1.264284"
                                 z3="0.448277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.087769"
                                 y3="-1.146841"
                                 z3="-2.144708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.689617"
                                 y3="3.926483"
                                 z3="2.115809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.774113"
                                 y3="-3.954248"
                                 z3="2.042811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.263327"
                                 y3="4.429298"
                                 z3="-0.237235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.349797"
                                 y3="-4.423873"
                                 z3="-0.317431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.555196"
                                 y3="-0.066676"
                                 z3="0.596458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.759948"
                                 y3="0.06795"
                                 z3="-2.308402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.839901"
                                 y3="5.287089"
                                 z3="2.371424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.95147"
                                 y3="-5.315958"
                                 z3="2.273995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.414499"
                                 y3="5.787765"
                                 z3="0.047634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.528146"
                                 y3="-5.783942"
                                 z3="-0.056967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.701412"
                                 y3="6.225971"
                                 z3="1.342991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.827749"
                                 y3="-6.239168"
                                 z3="1.229614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.503717"
                                 y3="1.496146"
                                 z3="1.402551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.537942"
                                 y3="-1.515947"
                                 z3="1.373416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.022466"
                                 y3="2.144906"
                                 z3="0.088807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.211346"
                                 y3="2.216191"
                                 z3="-1.633426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.972273"
                                 y3="-2.214136"
                                 z3="0.066557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.255488"
                                 y3="-2.144596"
                                 z3="-1.67736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.419265"
                                 y3="2.086885"
                                 z3="0.579842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.58052"
                                 y3="2.217339"
                                 z3="-2.24364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.369923"
                                 y3="-2.216278"
                                 z3="0.557351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.624126"
                                 y3="-2.085498"
                                 z3="-2.286849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.796351"
                                 y3="3.20994"
                                 z3="2.925091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.869728"
                                 y3="-3.250073"
                                 z3="2.864247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.052939"
                                 y3="4.133119"
                                 z3="-1.260771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.13024"
                                 y3="-4.113949"
                                 z3="-1.334951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.618543"
                                 y3="-0.080033"
                                 z3="0.816168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.811589"
                                 y3="0.081304"
                                 z3="-2.577323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.065981"
                                 y3="5.622254"
                                 z3="3.383914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.187323"
                                 y3="-5.66439"
                                 z3="3.279756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.3090"
                                 y3="6.515109"
                                 z3="-0.75814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.434052"
                                 y3="-6.498942"
                                 z3="-0.875107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.817594"
                                 y3="7.285668"
                                 z3="1.550271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.965063"
                                 y3="-7.299885"
                                 z3="1.417868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C24H22N4P2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.2311219999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N4P2/c1-5-13-21(14-6-1)25-29-27(23-17-9-3-10-18-23)30(26-22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20,25-26H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,23,24,25,27,26,28,15,17,16,18,19,21,20,22,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52PPNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s9;s10;s9;s10;s15s17;s16s18;s19;s20;s21;s22;s25s27;s26s28;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1540825 0.1034102 0.0725984</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="107">-14.01946 -9.95640 -9.95639 -9.95181 -9.95014 -9.90635 -9.90635 -9.90592 -9.90592 -9.90543 -9.90543 -9.90362 -9.90361 -9.90174 -9.90173 -9.90051 -9.90050 -9.89804 -9.89803 -9.89783 -9.89783 -9.89671 -9.89669 -9.89376 -9.88988 -6.39651 -6.39648 -4.61440 -4.61439 -4.61361 -4.61361 -4.60676 -4.60675 -0.88778 -0.85400 -0.84253 -0.82380 -0.77742 -0.77262 -0.76806 -0.75604 -0.68883 -0.68496 -0.68435 -0.68061 -0.67704 -0.67188 -0.66363 -0.64674 -0.60633 -0.58849 -0.56324 -0.56042 -0.55280 -0.54982 -0.54715 -0.53060 -0.53029 -0.50488 -0.48943 -0.48553 -0.48442 -0.46156 -0.45003 -0.44218 -0.43550 -0.43468 -0.42657 -0.41658 -0.40256 -0.39941 -0.39406 -0.39365 -0.38983 -0.38217 -0.38108 -0.38050 -0.37726 -0.37684 -0.37125 -0.36615 -0.36274 -0.35412 -0.34502 -0.34298 -0.32482 -0.31976 -0.31855 -0.31471 -0.31020 -0.30923 -0.30605 -0.30341 -0.30071 -0.28702 -0.27705 -0.27288 -0.24982 -0.24040 -0.23189 -0.23139 -0.22644 -0.22342 -0.19626 -0.18744 -0.18581 -0.17825</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="248">-0.07534 -0.04040 -0.03849 -0.03552 -0.03230 -0.03018 -0.02694 -0.01867 -0.01455 -0.00111 0.01406 0.01682 0.03867 0.04144 0.05248 0.09481 0.09646 0.09845 0.10143 0.10696 0.10876 0.11154 0.11646 0.11867 0.13109 0.13210 0.13585 0.13841 0.14016 0.14124 0.14177 0.14558 0.14599 0.15350 0.15865 0.15920 0.16466 0.16763 0.17088 0.17331 0.18747 0.20449 0.20479 0.21421 0.21520 0.22491 0.22589 0.22816 0.23179 0.23310 0.24532 0.25155 0.26077 0.26364 0.26639 0.26977 0.27472 0.27535 0.28021 0.28031 0.28285 0.28470 0.29608 0.30406 0.30546 0.31014 0.31596 0.31694 0.32257 0.33042 0.33135 0.33545 0.33896 0.34025 0.34483 0.34827 0.35375 0.35864 0.35967 0.36188 0.36591 0.36729 0.36762 0.37506 0.37744 0.37970 0.38373 0.38493 0.38768 0.39304 0.39618 0.39813 0.40000 0.40031 0.40187 0.40456 0.40966 0.41289 0.41421 0.41636 0.41902 0.42535 0.42795 0.43238 0.43332 0.43696 0.44504 0.44863 0.45065 0.45282 0.45797 0.46363 0.46394 0.46515 0.47510 0.48167 0.48658 0.48960 0.49313 0.50437 0.50713 0.51895 0.52821 0.53817 0.54292 0.54958 0.56265 0.56607 0.58294 0.58669 0.59413 0.60776 0.61514 0.61993 0.63093 0.63733 0.64226 0.64281 0.64636 0.65146 0.65535 0.65574 0.66140 0.66216 0.67056 0.68547 0.70249 0.70774 0.71213 0.72144 0.73143 0.73203 0.74712 0.75141 0.75164 0.77808 0.80390 0.81829 0.88640 0.89940 0.90362 0.91072 0.91400 0.91713 0.92212 0.92383 0.92631 0.93708 0.95392 0.95743 0.96285 0.96324 0.98844 0.99151 0.99394 1.00560 1.00875 1.00898 1.02015 1.02097 1.04127 1.06538 1.06716 1.08308 1.09576 1.13126 1.13575 1.13668 1.13753 1.14689 1.17007 1.17967 1.19440 1.21813 1.25430 1.26061 1.26743 1.29210 1.29264 1.32289 1.33624 1.36813 1.37317 1.40352 1.46830 1.49341 1.50481 1.51537 1.52237 1.58768 4.65791 4.66663 4.78382 4.78843 4.84764 4.88733 6.38410 6.50961 22.27208 22.27407 22.27970 22.28604 22.54511 22.54649 22.55481 22.55676 22.55841 22.56005 22.56306 22.56726 22.63776 22.63935 22.64556 22.65187 22.68205 22.68286 22.68865 22.70192 22.78228 22.78486 22.79165 22.80293 31.50698 31.52731 31.53444 31.58681 166.76064 166.92088</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="360">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2820 -0.0145 2.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0205</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-189.7114 -171.1990 -185.2506</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2038 1.4504 0.1163</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.6577 10.8547 -3.1969 -0.2038 1.4504 0.1163</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.4373 1.5897 80.1759 9.5078 -0.0804 0.7363 21.7826 0.0726 3.7293 -0.0913</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6521.7605 -10551.7132 -2210.8196 25.9288 419.6287 2.1897 -29.4987 829.5882 -28.3541 -3187.6028 -1622.7273 -2107.4488 -16.4897 283.9053 1.9842</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-0.278788"
                                 y3="1.421552"
                                 z3="-1.016466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-0.237097"
                                 y3="-1.413244"
                                 z3="-1.047012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.306945"
                                 y3="-0.014504"
                                 z3="-0.561286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.871856"
                                 y3="0.021126"
                                 z3="-1.239603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.197966"
                                 y3="2.084466"
                                 z3="0.562706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.28406"
                                 y3="-2.094513"
                                 z3="0.510168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.672394"
                                 y3="-0.038641"
                                 z3="-0.209789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.197242"
                                 y3="0.045539"
                                 z3="-1.72126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.30113"
                                 y3="3.459839"
                                 z3="0.902915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.38049"
                                 y3="-3.473484"
                                 z3="0.837243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.394248"
                                 y3="1.174075"
                                 z3="-0.016218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.868564"
                                 y3="1.284233"
                                 z3="-1.93251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.349795"
                                 y3="-1.277552"
                                 z3="-0.021242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.896552"
                                 y3="-1.167324"
                                 z3="-1.984805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.755801"
                                 y3="1.140728"
                                 z3="0.349187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.199088"
                                 y3="1.301732"
                                 z3="-2.399069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.711736"
                                 y3="-1.295466"
                                 z3="0.343458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.227186"
                                 y3="-1.134141"
                                 z3="-2.450347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.717307"
                                 y3="3.815824"
                                 z3="2.216151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.837364"
                                 y3="-3.844365"
                                 z3="2.13273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.00058"
                                 y3="4.494318"
                                 z3="-0.027889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.03397"
                                 y3="-4.497211"
                                 z3="-0.089417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.428018"
                                 y3="-0.09033"
                                 z3="0.530315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.890437"
                                 y3="0.096624"
                                 z3="-2.663585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.82937"
                                 y3="5.171744"
                                 z3="2.587811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.944178"
                                 y3="-5.204253"
                                 z3="2.491109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.117316"
                                 y3="5.846071"
                                 z3="0.357115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.146662"
                                 y3="-5.853129"
                                 z3="0.281908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.531011"
                                 y3="6.198857"
                                 z3="1.663068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.60041"
                                 y3="-6.220712"
                                 z3="1.570364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.427809"
                                 y3="1.424872"
                                 z3="1.313968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.54849"
                                 y3="-1.443503"
                                 z3="1.25753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.890165"
                                 y3="2.139422"
                                 z3="-0.144505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.354266"
                                 y3="2.230404"
                                 z3="-1.725579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.810725"
                                 y3="-2.223539"
                                 z3="-0.151783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.403514"
                                 y3="-2.132982"
                                 z3="-1.820792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.292727"
                                 y3="2.085345"
                                 z3="0.493198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.697096"
                                 y3="2.265583"
                                 z3="-2.554905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.213956"
                                 y3="-2.259593"
                                 z3="0.483283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.747211"
                                 y3="-2.078717"
                                 z3="-2.647038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.952121"
                                 y3="3.027928"
                                 z3="2.943005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.108112"
                                 y3="-3.06492"
                                 z3="2.856191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.322631"
                                 y3="4.245641"
                                 z3="-1.044467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.31972"
                                 y3="-4.237056"
                                 z3="-1.092898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.485316"
                                 y3="-0.110049"
                                 z3="0.81376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.923593"
                                 y3="0.116077"
                                 z3="-3.02528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.151339"
                                 y3="5.424337"
                                 z3="3.604449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.297672"
                                 y3="-5.468331"
                                 z3="3.494262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.118236"
                                 y3="6.629915"
                                 z3="-0.371916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.124072"
                                 y3="-6.628524"
                                 z3="-0.443932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.618416"
                                 y3="7.250815"
                                 z3="1.95323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.683589"
                                 y3="-7.275784"
                                 z3="1.850269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C24H22N4P2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.2311219999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N4P2/c1-5-13-21(14-6-1)25-29-27(23-17-9-3-10-18-23)30(26-22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20,25-26H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,23,24,25,27,26,28,15,17,16,18,19,21,20,22,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52PPNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s9;s10;s9;s10;s15s17;s16s18;s19;s20;s21;s22;s25s27;s26s28;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1480719 0.1013051 0.0727487</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= 333 334 334 334 335 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 136154 LenC2= 21777 LenP2D= 63203.</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= 360 RedAO= T EigKep= 8.27D-04 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 332 332 332 335 335 MxSgAt= 52 MxSgA2= 52.</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">-1826.93626614841</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1826.97632771316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040061564748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.41446829105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.438140577894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.40423013167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010238159382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.53711787195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132887740280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55187632061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014758448656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55354525211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001668931506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55387146088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326208763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55391640930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044948428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55384365081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000072758497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55385904933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015398526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55385100994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008039397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55386179425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010784312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55386216077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000366523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55386216682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55386216707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55386216693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55386216698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1827.55386217</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">1.820448530467e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.034410883222e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.665632908843e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      411774 IEndB=      411774 NGot=   402653184 MDV=   402388011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402388011 LenY=   402257970</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.10966259e-01 -5.72051093e-03 7.87106220e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">15 15 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002543283 0.012199027 -0.008108261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002335225 -0.012103561 -0.008332193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010858525 0.000182204 -0.009688810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004793965 -0.000189849 0.015238039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002238650 -0.003619661 0.003192718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002206980 0.003526953 0.003225509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009228128 0.000078965 0.003441940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014591689 -0.000106191 -0.001950983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003348809 -0.009831844 0.005555539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003150622 0.009776743 0.005745345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003421504 0.001173934 -0.000654552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003350902 0.001849819 0.000719334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003507982 -0.001055723 -0.000691560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003285227 -0.001965463 0.000674885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006440430 0.008725006 0.000756546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006092488 0.008835425 -0.000947339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006225021 -0.008899792 0.000627099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006293690 -0.008652767 -0.001130609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001111235 -0.002800015 -0.003051335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001184119 0.002850351 -0.002993846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000449585 -0.002140901 -0.003746140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511097 0.002206958 -0.003711975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009999264 -0.000129832 0.002060402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009698829 0.000126361 -0.002653254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002613182 0.005142290 0.010162664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002750913 -0.005290568 0.010059056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001878994 0.007314882 -0.007217862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001746175 -0.007236410 -0.007354651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001071862 0.010115241 0.002729129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001278155 -0.010128522 0.002547839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000467034 0.001182061 -0.003999414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000438129 -0.001132126 -0.004016286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005909117 0.004402726 -0.001150928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005385363 0.004049024 0.001254612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005980999 -0.004253443 -0.001183814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005316201 -0.004176051 0.001187808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001597276 0.003465866 0.000318350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001552893 0.003578949 -0.000322897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001517900 -0.003507647 0.000282872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001626288 -0.003537158 -0.000400284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000370261 -0.005811109 0.004456462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269444 0.005745225 0.004551927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001216746 -0.004647427 -0.004568090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001337308 0.004691211 -0.004483823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006044086 -0.000075125 0.001453912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006254632 0.000077438 -0.001654287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000835961 0.001044207 0.003751208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869384 -0.001093836 0.003727498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000263556 0.002280424 -0.002919153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000230522 -0.002230527 -0.002954933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000801791 0.005961717 0.001134985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000920503 -0.005967457 0.001031602</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015238039</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004926658</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56573138796</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56569426150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037126461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56569492974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000668233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56591004638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000215116642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56592741954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017373161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56592377468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003644864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56592773859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003963920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56592787688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56592787725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56592787732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56592787735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1827.56592788</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.819366468493e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.029059714525e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.639463379943e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      411774 IEndB=      411774 NGot=   402653184 MDV=   402388011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402388011 LenY=   402257970</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="360">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string" dictRef="x:label" size="360">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="360">-76.430350 -76.430344 -14.026568 -14.026556 -14.023908 -14.023508 -9.959813 -9.959798 -9.952743 -9.952511 -9.910940 -9.910929 -9.910555 -9.910549 -9.909719 -9.909706 -9.907619 -9.907615 -9.904159 -9.904154 -9.904052 -9.904047 -9.902964 -9.902958 -9.902114 -9.902088 -9.901991 -9.901962 -9.896214 -9.896079 -6.401340 -6.401309 -4.619176 -4.619169 -4.618498 -4.618488 -4.611953 -4.611946 -0.886020 -0.851611 -0.840273 -0.821250 -0.771204 -0.767092 -0.762279 -0.749898 -0.686960 -0.680665 -0.680003 -0.676437 -0.673250 -0.669969 -0.662395 -0.643133 -0.608251 -0.587363 -0.561566 -0.559057 -0.551242 -0.548638 -0.546473 -0.529582 -0.526256 -0.502476 -0.487168 -0.482756 -0.482718 -0.456044 -0.448652 -0.441903 -0.435810 -0.433738 -0.427619 -0.415263 -0.398973 -0.396540 -0.394183 -0.392556 -0.389202 -0.379144 -0.378131 -0.377792 -0.373567 -0.373143 -0.371412 -0.368485 -0.363126 -0.352772 -0.343208 -0.340567 -0.326009 -0.321372 -0.318990 -0.313890 -0.312017 -0.309178 -0.305635 -0.301856 -0.301529 -0.286063 -0.276556 -0.270737 -0.252850 -0.247886 -0.229996 -0.229949 -0.223196 -0.222729 -0.196288 -0.187979 -0.187500 -0.174892 -0.083642 -0.044419 -0.040878 -0.035827 -0.035633 -0.035534 -0.030179 -0.021727 -0.013624 -0.004292 0.005663 0.010095 0.034690 0.037352 0.040062 0.092366 0.096208 0.097318 0.101329 0.103044 0.105814 0.108278 0.109196 0.113911 0.127437 0.129843 0.132480 0.136009 0.136539 0.138315 0.140834 0.142999 0.144261 0.149927 0.154131 0.155470 0.158011 0.160580 0.162827 0.168010 0.182368 0.198999 0.199529 0.210127 0.210692 0.221693 0.223483 0.225659 0.226367 0.231297 0.242139 0.246949 0.256675 0.260457 0.263287 0.269423 0.272042 0.272270 0.275017 0.280675 0.280920 0.282313 0.287545 0.304547 0.305743 0.306676 0.315292 0.316307 0.321127 0.330190 0.331368 0.332994 0.338159 0.338963 0.340685 0.341709 0.344703 0.354921 0.355380 0.359280 0.362851 0.364283 0.365455 0.369890 0.374402 0.376453 0.376609 0.381499 0.385174 0.389490 0.390861 0.392334 0.392449 0.395601 0.396396 0.397954 0.400262 0.401931 0.409354 0.410002 0.414406 0.417277 0.428493 0.430247 0.433521 0.434644 0.436526 0.437865 0.443626 0.452541 0.453278 0.453902 0.454578 0.457813 0.467004 0.478202 0.478533 0.485202 0.488638 0.489345 0.505643 0.506084 0.518112 0.531392 0.535383 0.549360 0.550870 0.559814 0.573905 0.577804 0.579697 0.598045 0.598782 0.612064 0.620386 0.622581 0.623603 0.627976 0.633345 0.634697 0.650517 0.651415 0.654508 0.660148 0.664533 0.673553 0.684019 0.699111 0.705143 0.709308 0.713449 0.723925 0.730740 0.736482 0.740267 0.766182 0.799159 0.807598 0.889185 0.901518 0.902691 0.910921 0.914078 0.915261 0.920493 0.925766 0.935749 0.939162 0.948894 0.966336 0.976592 0.981470 0.984160 0.985914 0.986516 0.993917 1.007101 1.008023 1.014209 1.018672 1.030952 1.072762 1.074481 1.086687 1.119806 1.132644 1.134061 1.142691 1.147407 1.163193 1.175537 1.179325 1.191140 1.194860 1.235516 1.251305 1.251608 1.287155 1.291984 1.297656 1.343132 1.374279 1.377103 1.404549 1.468235 1.488352 1.491592 1.503230 1.506606 1.589144 4.652613 4.659588 4.770272 4.786039 4.836512 4.865715 6.368921 6.509461 22.268743 22.271390 22.275701 22.283205 22.537172 22.539442 22.550350 22.553964 22.556361 22.556707 22.558605 22.562220 22.629061 22.630617 22.639322 22.640284 22.669987 22.670346 22.680153 22.688228 22.763858 22.766280 22.775881 22.780473 31.504241 31.523984 31.530936 31.584061 166.742222 166.919008</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="360">106.131643 106.131760 22.045857 22.045927 22.046141 22.046148 15.958004 15.958002 15.957632 15.957615 15.956219 15.956220 15.956147 15.956148 15.955239 15.955240 15.955080 15.955082 15.955672 15.956564 15.955604 15.956644 15.956308 15.956309 15.954206 15.955839 15.954277 15.955756 15.956293 15.956296 15.606685 15.606584 14.669530 14.669534 14.672216 14.672695 14.680762 14.681068 1.812680 1.856789 1.857817 1.818810 1.532108 1.564289 1.577400 1.629774 1.688179 1.601699 1.598301 1.644390 1.598052 1.687170 1.719270 1.778943 1.850686 1.725657 1.415188 1.437115 1.420512 1.573429 1.500546 1.643727 1.563861 1.551981 1.352317 1.234836 1.205428 1.137176 1.371434 1.304417 1.345936 1.454072 1.519040 1.526280 1.435724 1.453731 1.292735 1.294576 1.273258 1.244063 1.207613 1.276825 1.490689 1.479919 1.319052 1.349393 1.420295 1.077251 1.176492 1.051514 1.388154 1.417257 1.317716 1.406319 1.349939 1.368126 1.304748 1.329329 1.398529 1.240008 1.318592 1.275914 1.595417 1.815969 1.129359 1.129957 1.130539 1.148894 1.437257 1.552863 1.494109 1.538858 1.861861 1.351037 1.389530 1.374417 1.468063 1.441944 1.551434 1.570847 1.628035 1.909823 1.826912 1.728805 1.649754 2.840232 2.152244 1.247787 1.379246 1.234547 1.726570 1.530779 1.305708 1.739818 1.694287 1.336034 1.300857 1.178469 1.247693 1.172625 1.223210 1.194429 1.231606 1.400809 1.162779 1.310099 1.304197 1.440116 1.420473 1.323344 1.353474 1.426115 1.818889 1.714272 1.188269 1.431182 1.507573 1.203568 0.957497 1.105224 0.978612 1.378333 1.260402 1.594549 1.293677 1.161977 1.221148 1.194260 1.363965 1.386940 1.226005 1.395112 1.411503 1.320348 1.733523 1.839562 1.832954 1.405497 1.498246 1.498501 1.429797 1.525895 1.491810 2.166108 1.540185 1.406723 1.751973 1.739101 1.642777 1.959818 1.888509 1.622247 1.841148 1.607712 1.632059 1.711744 1.583947 1.589551 1.634241 1.462911 1.478957 1.891064 2.099321 1.806247 1.785514 1.532042 1.850858 1.530612 1.889586 1.971557 1.818840 1.792707 1.817103 2.061108 1.874033 1.626281 2.259635 1.790231 2.381484 2.080620 2.330180 2.108080 1.911186 1.779616 1.782682 1.877151 1.952547 1.751911 1.836774 1.694740 2.123095 2.005716 2.195687 2.402496 1.835633 2.189766 2.275156 2.104671 2.054275 2.117432 2.265305 2.197338 2.080014 2.131659 2.236025 2.409773 3.163059 3.073075 3.062903 3.356899 1.943421 2.527269 1.866556 1.856561 1.976788 1.807408 1.935768 2.100217 2.407810 2.847263 2.638698 2.968171 2.615085 2.413600 2.931638 2.521528 2.507269 2.861348 2.836782 2.782355 2.901707 2.912366 2.915160 2.956641 2.981356 2.917570 2.936672 2.905184 2.942495 2.929311 2.957323 2.903222 2.892925 2.976129 2.787957 2.773820 2.874406 3.000705 2.928518 3.039806 2.933301 2.995312 2.963240 3.002383 3.044617 2.977629 2.663561 2.612336 2.681550 2.586974 2.858256 3.016196 2.524140 2.621199 2.571990 2.583261 2.702883 2.694471 2.751796 2.681608 2.755220 2.651831 2.863939 4.010527 2.796356 3.654621 3.459025 3.094419 3.109394 3.046752 3.374324 4.103401 11.463960 11.463853 11.447677 11.488946 11.450277 11.473908 25.500557 25.605744 57.411192 57.410894 57.411252 57.410575 57.408101 57.407860 57.407286 57.405867 57.407195 57.408803 57.405994 57.405692 57.391349 57.391434 57.391156 57.391592 57.396163 57.395808 57.396559 57.396562 57.380818 57.380721 57.380846 57.380940 80.068646 80.071113 80.069201 80.071940 431.516544 431.712714</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.819366468493D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT17366.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-15T19:26:19.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="360">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="360">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
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                  </module>
               </property>
               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">P P N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        y3="3.45983926"
                        z3="0.90291463"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.38049036"
                        y3="-3.47348386"
                        z3="0.83724297"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.39424841"
                        y3="1.17407525"
                        z3="-0.01621829"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.86856383"
                        y3="1.2842325"
                        z3="-1.93250989"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.34979506"
                        y3="-1.27755155"
                        z3="-0.02124163"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89655247"
                        y3="-1.1673237"
                        z3="-1.98480488"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.75580137"
                        y3="1.14072837"
                        z3="0.34918671"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.1990879"
                        y3="1.30173175"
                        z3="-2.39906905"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.71173624"
                        y3="-1.29546583"
                        z3="0.34345821"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.22718614"
                        y3="-1.13414062"
                        z3="-2.45034689"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.71730734"
                        y3="3.81582442"
                        z3="2.21615108"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.83736407"
                        y3="-3.84436484"
                        z3="2.13272988"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.00057994"
                        y3="4.49431814"
                        z3="-0.02788864"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.03397031"
                        y3="-4.49721058"
                        z3="-0.08941712"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.42801806"
                        y3="-0.09032999"
                        z3="0.53031529"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.89043741"
                        y3="0.0966238"
                        z3="-2.66358527"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.82936987"
                        y3="5.17174402"
                        z3="2.58781057"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.94417815"
                        y3="-5.2042531"
                        z3="2.4911094"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.11731579"
                        y3="5.84607143"
                        z3="0.35711525"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.14666238"
                        y3="-5.85312905"
                        z3="0.28190751"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.53101145"
                        y3="6.19885674"
                        z3="1.66306784"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.60041027"
                        y3="-6.22071205"
                        z3="1.57036419"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.42780852"
                        y3="1.4248719"
                        z3="1.31396824"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.54849017"
                        y3="-1.4435034"
                        z3="1.25753008"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.89016514"
                        y3="2.13942221"
                        z3="-0.14450478"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.35426603"
                        y3="2.23040362"
                        z3="-1.72557853"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.81072502"
                        y3="-2.22353932"
                        z3="-0.15178289"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.40351408"
                        y3="-2.13298162"
                        z3="-1.82079211"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.2927268"
                        y3="2.08534543"
                        z3="0.49319788"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.69709626"
                        y3="2.26558318"
                        z3="-2.55490516"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.21395552"
                        y3="-2.25959344"
                        z3="0.48328263"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.74721143"
                        y3="-2.07871669"
                        z3="-2.6470377"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.95212147"
                        y3="3.02792797"
                        z3="2.94300468"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.10811168"
                        y3="-3.06492047"
                        z3="2.85619129"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.32263058"
                        y3="4.24564091"
                        z3="-1.04446706"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.31971967"
                        y3="-4.23705634"
                        z3="-1.09289841"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.48531599"
                        y3="-0.11004875"
                        z3="0.81375999"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.92359268"
                        y3="0.11607676"
                        z3="-3.02527983"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.15133896"
                        y3="5.42433717"
                        z3="3.60444898"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.29767184"
                        y3="-5.46833074"
                        z3="3.49426225"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.11823613"
                        y3="6.62991515"
                        z3="-0.37191631"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.12407202"
                        y3="-6.62852413"
                        z3="-0.44393222"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.61841601"
                        y3="7.25081465"
                        z3="1.95323009"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.68358877"
                        y3="-7.2757837"
                        z3="1.85026861"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.2311219999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H22N4P2/c1-5-13-21(14-6-1)25-29-27(23-17-9-3-10-18-23)30(26-22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20,25-26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,23,24,25,27,26,28,15,17,16,18,19,21,20,22,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52PPNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s9;s10;s9;s10;s15s17;s16s18;s19;s20;s21;s22;s25s27;s26s28;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000205660</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-Nov-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H22N4P2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-0.27879"
                        y3="1.42155"
                        z3="-1.01647"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-0.2371"
                        y3="-1.41324"
                        z3="-1.04701"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.30695"
                        y3="-0.0145"
                        z3="-0.56129"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.87186"
                        y3="0.02113"
                        z3="-1.2396"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.19797"
                        y3="2.08447"
                        z3="0.56271"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.28406"
                        y3="-2.09451"
                        z3="0.51017"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.67239"
                        y3="-0.03864"
                        z3="-0.20979"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.19724"
                        y3="0.04554"
                        z3="-1.72126"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.30113"
                        y3="3.45984"
                        z3="0.90292"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.38049"
                        y3="-3.47348"
                        z3="0.83724"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.39425"
                        y3="1.17407"
                        z3="-0.01622"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.86856"
                        y3="1.28423"
                        z3="-1.93251"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.3498"
                        y3="-1.27755"
                        z3="-0.02124"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.89655"
                        y3="-1.16732"
                        z3="-1.98481"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.7558"
                        y3="1.14073"
                        z3="0.34919"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.19909"
                        y3="1.30173"
                        z3="-2.39907"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.71174"
                        y3="-1.29547"
                        z3="0.34346"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.22719"
                        y3="-1.13414"
                        z3="-2.45035"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.71731"
                        y3="3.81582"
                        z3="2.21615"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.83736"
                        y3="-3.84437"
                        z3="2.13273"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.00058"
                        y3="4.49432"
                        z3="-0.02789"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.03397"
                        y3="-4.49721"
                        z3="-0.08942"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.42802"
                        y3="-0.09033"
                        z3="0.53032"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.89044"
                        y3="0.09662"
                        z3="-2.66359"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.82937"
                        y3="5.17174"
                        z3="2.58781"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.94418"
                        y3="-5.20425"
                        z3="2.49111"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.11732"
                        y3="5.84607"
                        z3="0.35712"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.14666"
                        y3="-5.85313"
                        z3="0.28191"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.53101"
                        y3="6.19886"
                        z3="1.66307"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.60041"
                        y3="-6.22071"
                        z3="1.57036"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.42781"
                        y3="1.42487"
                        z3="1.31397"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.54849"
                        y3="-1.4435"
                        z3="1.25753"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.89017"
                        y3="2.13942"
                        z3="-0.14451"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.35427"
                        y3="2.2304"
                        z3="-1.72558"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.81073"
                        y3="-2.22354"
                        z3="-0.15178"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.40351"
                        y3="-2.13298"
                        z3="-1.82079"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.29273"
                        y3="2.08535"
                        z3="0.4932"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.6971"
                        y3="2.26558"
                        z3="-2.55491"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.21396"
                        y3="-2.25959"
                        z3="0.48328"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.74721"
                        y3="-2.07872"
                        z3="-2.64704"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.95212"
                        y3="3.02793"
                        z3="2.94301"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.10811"
                        y3="-3.06492"
                        z3="2.85619"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.32263"
                        y3="4.24564"
                        z3="-1.04447"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.31972"
                        y3="-4.23706"
                        z3="-1.0929"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.48532"
                        y3="-0.11005"
                        z3="0.81376"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.92359"
                        y3="0.11608"
                        z3="-3.02528"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.15134"
                        y3="5.42434"
                        z3="3.60445"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.29767"
                        y3="-5.46833"
                        z3="3.49426"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.11824"
                        y3="6.62992"
                        z3="-0.37192"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.12407"
                        y3="-6.62852"
                        z3="-0.44393"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.61842"
                        y3="7.25082"
                        z3="1.95323"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.68359"
                        y3="-7.27578"
                        z3="1.85027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <formula concise="C24H22N4P2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.2311219999997</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/C24H22N4P2/c1-5-13-21(14-6-1)25-29-27(23-17-9-3-10-18-23)30(26-22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20,25-26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,23,24,25,27,26,28,15,17,16,18,19,21,20,22,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52PPNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s9;s10;s9;s10;s15s17;s16s18;s19;s20;s21;s22;s25s27;s26s28;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/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-29892.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=000205660-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">000205660</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">31 31 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">30.9737634 30.9737634 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 1 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000140 0.000038 0.106735 0.023998</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.024412e-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">3004.2013739164</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">832</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">112</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H22N4P2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="1.417456"
                                 y3="0.034021"
                                 z3="-1.017411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-1.417276"
                                 y3="-0.021067"
                                 z3="-1.018356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.020287"
                                 y3="1.147212"
                                 z3="-0.875094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.020338"
                                 y3="-1.134627"
                                 z3="-0.88593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.089685"
                                 y3="0.042033"
                                 z3="0.628365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.089142"
                                 y3="-0.06493"
                                 z3="0.627005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.047905"
                                 y3="2.555679"
                                 z3="-0.938668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.04746"
                                 y3="-2.542899"
                                 z3="-0.958541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.467044"
                                 y3="0.046055"
                                 z3="0.976075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.466164"
                                 y3="-0.064416"
                                 z3="0.975785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.162985"
                                 y3="3.305259"
                                 z3="-0.971807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.28766"
                                 y3="-3.243908"
                                 z3="-0.970985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.288453"
                                 y3="3.255852"
                                 z3="-0.949711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.163996"
                                 y3="-3.291413"
                                 z3="-0.998908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.126238"
                                 y3="4.714052"
                                 z3="-1.02089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.307959"
                                 y3="-4.652687"
                                 z3="-1.027616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.309772"
                                 y3="4.664844"
                                 z3="-0.999669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.128007"
                                 y3="-4.699965"
                                 z3="-1.054624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.830854"
                                 y3="0.03344"
                                 z3="2.351575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.829138"
                                 y3="-0.122752"
                                 z3="2.350347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.495932"
                                 y3="0.063173"
                                 z3="-0.007779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.495598"
                                 y3="-0.00669"
                                 z3="-0.005911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.106472"
                                 y3="5.407114"
                                 z3="-1.037554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.104224"
                                 y3="-5.393855"
                                 z3="-1.071286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.188943"
                                 y3="0.038119"
                                 z3="2.732074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.186889"
                                 y3="-0.12296"
                                 z3="2.73199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.849936"
                                 y3="0.067282"
                                 z3="0.38687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.849295"
                                 y3="-0.008718"
                                 z3="0.38981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.210503"
                                 y3="0.054901"
                                 z3="1.754698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.209016"
                                 y3="-0.066117"
                                 z3="1.756715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.434552"
                                 y3="0.040782"
                                 z3="1.417723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.433583"
                                 y3="-0.09749"
                                 z3="1.415339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.129606"
                                 y3="2.787846"
                                 z3="-0.952344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.232857"
                                 y3="-2.689465"
                                 z3="-0.929069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.233009"
                                 y3="2.700091"
                                 z3="-0.911334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.130716"
                                 y3="-2.7741"
                                 z3="-0.980976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.069496"
                                 y3="5.271705"
                                 z3="-1.045753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.272931"
                                 y3="-5.172361"
                                 z3="-1.036264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.275111"
                                 y3="5.183857"
                                 z3="-1.007562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.071539"
                                 y3="-5.256882"
                                 z3="-1.085081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.047324"
                                 y3="0.020004"
                                 z3="3.119778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.045236"
                                 y3="-0.168068"
                                 z3="3.116949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.241194"
                                 y3="0.0740"
                                 z3="-1.073015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.241566"
                                 y3="0.038242"
                                 z3="-1.07043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.128833"
                                 y3="6.50102"
                                 z3="-1.075996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.125854"
                                 y3="-6.487591"
                                 z3="-1.11473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.447593"
                                 y3="0.028506"
                                 z3="3.796981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.444846"
                                 y3="-0.167809"
                                 z3="3.79616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.629401"
                                 y3="0.080777"
                                 z3="-0.383607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.629158"
                                 y3="0.035896"
                                 z3="-0.379087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.264154"
                                 y3="0.05862"
                                 z3="2.051773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.262421"
                                 y3="-0.066028"
                                 z3="2.054678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a29" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                        </bondArray>
                        <formula concise="C24H22N4P2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">406.2311219999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H22N4P2/c1-5-13-21(14-6-1)25-29-27(23-17-9-3-10-18-23)30(26-22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20,25-26H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,23,24,25,27,26,28,15,17,16,18,19,21,20,22,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52PPNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s9;s10;s9;s10;s15s17;s16s18;s19;s20;s21;s22;s25s27;s26s28;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1480719 0.1013051 0.0727487</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 136154 LenC2= 21777 LenP2D= 63203.</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= 360 RedAO= T EigKep= 8.27D-04 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 334 335 336 336 336 MxSgAt= 52 MxSgA2= 52.</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">-1826.97190707934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1826.99176340273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019856323383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.41460080245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.422837399720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.28153203466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.133068767788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.55153385026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270001815600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56344055118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011906700924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56518723043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001746679251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56586715255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000679922115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56590705438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039901834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56594386578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036811400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56595729144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013425656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56595140152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005889920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56596000955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008608031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56596021578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56596022096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56596022115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56596022114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1827.56596022122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</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">-1827.56596022</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">1.819366188988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.029059698525e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.639463462125e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      412366 IEndB=      412366 NGot=   939524096 MDV=   939258331</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258331 LenY=   939128290</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</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= 939523212 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 680000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 1.14D+03 1.97D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 2.24D+02 5.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 7.76D-01 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 4.33D-04 1.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 1.22D-07 3.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 1.55D-11 4.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 2.88D-15 5.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 777 with 159 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 369.77 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">492.137 -0.591 370.361 0.038 -1.693 246.817</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">898.106 -0.718 614.141 0.176 -5.656 496.013</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">PT11246.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-15T20:13:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-76.43034 -76.43033 -14.02659 -14.02656 -14.02390 -14.02350 -9.95982 -9.95980 -9.95273 -9.95252 -9.91095 -9.91093 -9.91057 -9.91055 -9.90973 -9.90971 -9.90763 -9.90763 -9.90415 -9.90414 -9.90406 -9.90405 -9.90297 -9.90296 -9.90210 -9.90208 -9.90200 -9.90197 -9.89620 -9.89608 -6.40133 -6.40130 -4.61917 -4.61916 -4.61849 -4.61848 -4.61194 -4.61194 -0.88602 -0.85161 -0.84028 -0.82125 -0.77120 -0.76710 -0.76228 -0.74989 -0.68696 -0.68067 -0.68001 -0.67644 -0.67325 -0.66997 -0.66240 -0.64313 -0.60825 -0.58736 -0.56157 -0.55906 -0.55124 -0.54864 -0.54647 -0.52958 -0.52625 -0.50247 -0.48717 -0.48276 -0.48272 -0.45604 -0.44866 -0.44191 -0.43581 -0.43374 -0.42762 -0.41526 -0.39897 -0.39654 -0.39418 -0.39256 -0.38920 -0.37915 -0.37813 -0.37779 -0.37357 -0.37314 -0.37141 -0.36848 -0.36312 -0.35278 -0.34321 -0.34057 -0.32601 -0.32138 -0.31899 -0.31389 -0.31202 -0.30918 -0.30564 -0.30185 -0.30153 -0.28607 -0.27656 -0.27073 -0.25285 -0.24788 -0.23000 -0.22995 -0.22319 -0.22273 -0.19629 -0.18797 -0.18750 -0.17488</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="248">-0.08362 -0.04441 -0.04088 -0.03582 -0.03563 -0.03553 -0.03018 -0.02173 -0.01362 -0.00429 0.00569 0.01011 0.03469 0.03736 0.04007 0.09236 0.09621 0.09731 0.10133 0.10304 0.10581 0.10828 0.10920 0.11391 0.12743 0.12984 0.13247 0.13601 0.13654 0.13831 0.14083 0.14300 0.14426 0.14993 0.15413 0.15547 0.15800 0.16057 0.16283 0.16800 0.18236 0.19899 0.19952 0.21012 0.21070 0.22167 0.22348 0.22566 0.22637 0.23129 0.24214 0.24694 0.25668 0.26043 0.26326 0.26941 0.27206 0.27224 0.27501 0.28063 0.28091 0.28226 0.28754 0.30454 0.30574 0.30663 0.31531 0.31631 0.32113 0.33020 0.33137 0.33298 0.33816 0.33895 0.34066 0.34171 0.34471 0.35493 0.35539 0.35928 0.36285 0.36426 0.36547 0.36990 0.37441 0.37644 0.37660 0.38148 0.38517 0.38948 0.39085 0.39233 0.39242 0.39560 0.39641 0.39793 0.40016 0.40185 0.40930 0.40993 0.41436 0.41723 0.42848 0.43024 0.43354 0.43465 0.43654 0.43785 0.44364 0.45254 0.45328 0.45389 0.45458 0.45781 0.46701 0.47820 0.47853 0.48520 0.48863 0.48935 0.50565 0.50610 0.51812 0.53140 0.53540 0.54937 0.55087 0.55981 0.57390 0.57780 0.57967 0.59802 0.59878 0.61206 0.62039 0.62258 0.62361 0.62798 0.63336 0.63470 0.65048 0.65138 0.65461 0.66013 0.66447 0.67358 0.68401 0.69912 0.70515 0.70931 0.71346 0.72396 0.73073 0.73648 0.74026 0.76620 0.79915 0.80760 0.88918 0.90152 0.90269 0.91093 0.91408 0.91526 0.92050 0.92577 0.93575 0.93916 0.94890 0.96635 0.97659 0.98145 0.98414 0.98593 0.98650 0.99392 1.00707 1.00805 1.01421 1.01866 1.03096 1.07276 1.07445 1.08669 1.11977 1.13266 1.13403 1.14271 1.14741 1.16321 1.17554 1.17934 1.19115 1.19487 1.23550 1.25130 1.25159 1.28717 1.29199 1.29767 1.34314 1.37429 1.37712 1.40457 1.46826 1.48834 1.49158 1.50323 1.50660 1.58915 4.65263 4.65961 4.77029 4.78605 4.83653 4.86572 6.36893 6.50947 22.26873 22.27138 22.27570 22.28321 22.53716 22.53943 22.55035 22.55395 22.55635 22.55671 22.55861 22.56222 22.62905 22.63061 22.63933 22.64028 22.66998 22.67034 22.68016 22.68823 22.76385 22.76627 22.77589 22.78047 31.50423 31.52399 31.53093 31.58406 166.74223 166.91902</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">P P N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">1.072753 1.072548 -1.050253 -1.053742 -0.838334 -0.838328 0.596267 0.595053 0.559394 0.559516 -0.397819 -0.397988 -0.398204 -0.397493 -0.209827 -0.210423 -0.210219 -0.210138 -0.400518 -0.400551 -0.384957 -0.384971 -0.266235 -0.266157 -0.193780 -0.193769 -0.210323 -0.210404 -0.261959 -0.261986 0.315719 0.315817 0.231385 0.232097 0.231556 0.231835 0.223807 0.224001 0.223875 0.223913 0.218935 0.218940 0.243207 0.243102 0.227712 0.227748 0.225516 0.225504 0.224449 0.224443 0.229641 0.229644</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">P P N N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">1.072753 1.072548 -1.050253 -1.053742 -0.522614 -0.522511 0.596267 0.595053 0.559394 0.559516 -0.166434 -0.165891 -0.166648 -0.165658 0.013981 0.013579 0.013656 0.013775 -0.181583 -0.181611 -0.141750 -0.141869 -0.038524 -0.038410 0.031736 0.031735 0.014126 0.014039 -0.032318 -0.032342</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">6.09771297e-04 -1.58373159e-02 6.69637511e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.92136660e+02 -5.91349311e-01 3.70360548e+02 3.82739098e-02 -1.69315255e+00 2.46816680e+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">-8.6271 -0.0019 -0.0012 0.0004 4.0465 6.0618 7.6546 16.5967 22.0701</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">-6.9417 16.5197 22.0662 22.6549 25.1668 33.6772 34.8202 36.8819 55.2084 74.8749 84.3052 106.8418 127.6372 133.3645 174.0893 181.0156 199.0460 216.4821 221.3542 222.8711 260.6608 275.5070 334.7749 342.5767 355.0575 365.8606 379.5225 400.5667 401.0492 403.2745 403.6500 493.3444 501.3534 510.2777 513.2868 516.9828 568.3163 571.3816 590.9994 596.3351 610.2135 610.9897 612.5959 613.0064 638.7926 646.9759 687.4740 688.3057 693.3567 694.0680 745.5766 755.7648 757.7064 762.5867 764.1938 767.9972 785.2066 813.0659 814.5374 825.6428 826.6769 827.3432 855.8309 856.1355 868.8210 881.5012 882.7881 893.5250 894.3035 946.6858 956.3044 956.9079 963.2731 963.5368 978.0200 978.2434 979.7881 979.9989 982.0799 982.1381 984.1164 984.3259 1025.8076 1025.9527 1026.5957 1030.1846 1085.5363 1085.8087 1090.5461 1091.3281 1170.3654 1170.5175 1170.9845 1171.0417 1187.4162 1187.5229 1191.5559 1191.8641 1242.8622 1246.6681 1285.6958 1289.4067 1291.6953 1320.1885 1320.6188 1340.2081 1351.3355 1357.1320 1373.7533 1374.1573 1397.3035 1400.8852 1443.9033 1444.3243 1461.6649 1463.8705 1479.2674 1481.7044 1482.9265 1491.2600 1579.9619 1580.6896 1593.0707 1593.7922 1608.2697 1609.1351 1613.4522 1618.7872 3115.9604 3116.2815 3119.2436 3119.5233 3119.8269 3120.2642 3127.6143 3127.7583 3136.9389 3137.0581 3140.8392 3140.8729 3144.5520 3144.7132 3149.9797 3150.1305 3166.8136 3166.8857 3168.5503 3168.6263 3494.2572 3495.1545</array>
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                        x3="0.38049"
                        y3="-3.473484"
                        z3="0.837243"/>
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                        id="a11"
                        x3="-3.394248"
                        y3="1.174075"
                        z3="-0.016218"/>
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                        id="a12"
                        x3="2.868564"
                        y3="1.284233"
                        z3="-1.93251"/>
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                        id="a13"
                        x3="-3.349795"
                        y3="-1.277552"
                        z3="-0.021242"/>
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                        id="a14"
                        x3="2.896552"
                        y3="-1.167324"
                        z3="-1.984805"/>
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                        id="a15"
                        x3="-4.755801"
                        y3="1.140728"
                        z3="0.349187"/>
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                        id="a16"
                        x3="4.199088"
                        y3="1.301732"
                        z3="-2.399069"/>
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                        id="a17"
                        x3="-4.711736"
                        y3="-1.295466"
                        z3="0.343458"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.227186"
                        y3="-1.134141"
                        z3="-2.450347"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.717307"
                        y3="3.815824"
                        z3="2.216151"/>
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                        id="a20"
                        x3="0.837364"
                        y3="-3.844365"
                        z3="2.13273"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.00058"
                        y3="4.494318"
                        z3="-0.027889"/>
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                        id="a22"
                        x3="0.03397"
                        y3="-4.497211"
                        z3="-0.089417"/>
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                        id="a23"
                        x3="-5.428018"
                        y3="-0.09033"
                        z3="0.530315"/>
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                        id="a24"
                        x3="4.890437"
                        y3="0.096624"
                        z3="-2.663585"/>
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                        id="a25"
                        x3="0.82937"
                        y3="5.171744"
                        z3="2.587811"/>
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                        id="a26"
                        x3="0.944178"
                        y3="-5.204253"
                        z3="2.491109"/>
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                        id="a27"
                        x3="0.117316"
                        y3="5.846071"
                        z3="0.357115"/>
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                        id="a28"
                        x3="0.146662"
                        y3="-5.853129"
                        z3="0.281908"/>
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                        id="a29"
                        x3="0.531011"
                        y3="6.198857"
                        z3="1.663068"/>
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                        id="a30"
                        x3="0.60041"
                        y3="-6.220712"
                        z3="1.570364"/>
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                        z3="1.313968"/>
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                        x3="0.54849"
                        y3="-1.443503"
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                        id="a33"
                        x3="-2.890165"
                        y3="2.139422"
                        z3="-0.144505"/>
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                        id="a34"
                        x3="2.354266"
                        y3="2.230404"
                        z3="-1.725579"/>
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                        id="a35"
                        x3="-2.810725"
                        y3="-2.223539"
                        z3="-0.151783"/>
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                        id="a36"
                        x3="2.403514"
                        y3="-2.132982"
                        z3="-1.820792"/>
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                        id="a37"
                        x3="-5.292727"
                        y3="2.085345"
                        z3="0.493198"/>
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                        id="a38"
                        x3="4.697096"
                        y3="2.265583"
                        z3="-2.554905"/>
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                        id="a39"
                        x3="-5.213956"
                        y3="-2.259593"
                        z3="0.483283"/>
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                        id="a40"
                        x3="4.747211"
                        y3="-2.078717"
                        z3="-2.647038"/>
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                        id="a41"
                        x3="0.952121"
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                        z3="2.943005"/>
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                        id="a42"
                        x3="1.108112"
                        y3="-3.06492"
                        z3="2.856191"/>
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                        id="a43"
                        x3="-0.322631"
                        y3="4.245641"
                        z3="-1.044467"/>
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                        id="a44"
                        x3="-0.31972"
                        y3="-4.237056"
                        z3="-1.092898"/>
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                        id="a45"
                        x3="-6.485316"
                        y3="-0.110049"
                        z3="0.81376"/>
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                        id="a46"
                        x3="5.923593"
                        y3="0.116077"
                        z3="-3.02528"/>
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                        id="a47"
                        x3="1.151339"
                        y3="5.424337"
                        z3="3.604449"/>
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                        id="a48"
                        x3="1.297672"
                        y3="-5.468331"
                        z3="3.494262"/>
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                        id="a49"
                        x3="-0.118236"
                        y3="6.629915"
                        z3="-0.371916"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.124072"
                        y3="-6.628524"
                        z3="-0.443932"/>
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                        id="a51"
                        x3="0.618416"
                        y3="7.250815"
                        z3="1.95323"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.683589"
                        y3="-7.275784"
                        z3="1.850269"/>
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               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">406.2311219999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H22N4P2/c1-5-13-21(14-6-1)25-29-27(23-17-9-3-10-18-23)30(26-22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20,25-26H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,23,24,25,27,26,28,15,17,16,18,19,21,20,22,11,13,12,14,9,10,7,8,5,6,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:52PPNNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1s2;s1;s2;s3;s4;s5;s6;s7;s8;s7;s8;s11;s12;s13;s14;s9;s10;s9;s10;s15s17;s16s18;s19;s20;s21;s22;s25s27;s26s28;s5;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
