<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036735</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="4.5676"
                        y3="-0.8884"
                        z3="0.8572"/>
                  <atom elementType="P"
                        id="a2"
                        x3="3.7267"
                        y3="1.1205"
                        z3="-1.1310"/>
                  <atom elementType="P"
                        id="a3"
                        x3="1.8203"
                        y3="2.9864"
                        z3="-0.4204"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.3068"
                        y3="-2.0362"
                        z3="1.3815"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.0467"
                        y3="-1.8817"
                        z3="-2.1326"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.2770"
                        y3="-3.9309"
                        z3="-0.9352"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.2578"
                        y3="-1.8128"
                        z3="0.6377"/>
                  <atom elementType="O" id="a8" x3="4.1191" y3="0.5792" z3="0.3479"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.6689"
                        y3="-0.7083"
                        z3="2.4617"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.8196"
                        y3="-1.4088"
                        z3="0.2126"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.1917"
                        y3="2.6113"
                        z3="0.9963"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.1673"
                        y3="1.0554"
                        z3="-1.8780"/>
                  <atom elementType="O"
                        id="a13"
                        x3="2.7032"
                        y3="0.2445"
                        z3="-1.8029"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.8335"
                        y3="2.8238"
                        z3="1.1949"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.5742"
                        y3="4.5855"
                        z3="-0.5641"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.7237"
                        y3="2.1858"
                        z3="-1.0702"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-1.9933"
                        y3="-0.5602"
                        z3="0.6025"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-4.1193"
                        y3="-1.0115"
                        z3="-0.4898"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-2.5206"
                        y3="1.4496"
                        z3="1.4537"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-5.7561"
                        y3="0.7260"
                        z3="-0.2281"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-6.2096"
                        y3="-1.2379"
                        z3="-1.4499"/>
                  <atom elementType="N"
                        id="a22"
                        x3="3.3681"
                        y3="2.7235"
                        z3="-0.9399"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.3296"
                        y3="-1.6048"
                        z3="-0.9470"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.7635"
                        y3="-2.6164"
                        z3="-0.6642"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.2023"
                        y3="-1.7484"
                        z3="0.2905"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.9638"
                        y3="-2.4666"
                        z3="0.8406"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.0153"
                        y3="-1.4257"
                        z3="1.1986"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.2670"
                        y3="-0.2839"
                        z3="0.2368"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.5808"
                        y3="0.5257"
                        z3="1.3431"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.5793"
                        y3="0.9378"
                        z3="0.7575"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.8897"
                        y3="1.5163"
                        z3="0.5375"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.3771"
                        y3="-0.4488"
                        z3="-0.6971"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.0894"
                        y3="-0.5949"
                        z3="-1.0152"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.6571"
                        y3="-2.4651"
                        z3="-1.2753"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.9049"
                        y3="-2.5861"
                        z3="0.2057"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.2218"
                        y3="-3.4262"
                        z3="1.3032"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.1072"
                        y3="-1.3517"
                        z3="2.2876"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.7307"
                        y3="-0.4334"
                        z3="0.8338"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.4072"
                        y3="-1.8858"
                        z3="-2.8650"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.9865"
                        y3="-4.5555"
                        z3="-0.7068"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.5892"
                        y3="0.5928"
                        z3="1.7699"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.8899"
                        y3="-1.9186"
                        z3="-0.8823"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.0581"
                        y3="-1.4326"
                        z3="2.9965"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.9072"
                        y3="-2.1384"
                        z3="-1.8048"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.1536"
                        y3="-0.9417"
                        z3="-1.6727"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.0941"
                        y3="3.3092"
                        z3="-0.5297"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.5302"
                        y3="0.1780"
                        z3="-2.1247"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.9850"
                        y3="2.8930"
                        z3="1.6823"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.6839"
                        y3="4.9447"
                        z3="-0.3627"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="C 10 H 17 N 6 O 13 P 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">505.060683</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/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,13,15,17-18,20-21,23,25H,1,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,26,30,24,23,28,31,25,32,21,19,18,20,22,17,6,5,11,14,15,16,12,13,9,10,7,4,8,3,2,1/E:(20,21)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,19.1,22.1,24.1,26.1,30.4,31.4,32.4/rA:49P4P4P4OOOOOOO1O1OO1OOO1NNN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s1;s1;;s2;s2;s3;s3;s3;;;;;;s2s3;s5;s6s23;s4s17s23;s4s24;s7s26;s17s18;s17s19;s19s28;s11s20s30;s18s20s21;s23;s24;s25;s26;s27;s27;s5;s6;s29;s18;s9;s21;s21;s22;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29824.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=000036735.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036735</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="49">1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 11 12 14 15 17 17 17 18 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 25 26 26 27 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">7 8 9 10 8 12 13 22 14 15 16 22 25 26 23 39 24 40 27 43 31 47 48 49 25 28 29 28 32 42 29 30 31 32 32 44 45 46 24 25 33 26 34 35 27 36 37 38 30 41 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.6181 1.6169 1.6178 1.5013 1.623 1.6241 1.5054 1.6537 1.6235 1.6243 1.5052 1.6537 1.4405 1.4465 1.413 0.9723 1.4276 0.9725 1.4171 0.9809 1.225 0.981 0.981 0.9809 1.4611 1.3537 1.3776 1.3356 1.3934 1.0146 1.3225 1.3666 1.4005 1.3205 1.372 1.0141 1.0142 1.019 1.516 1.5211 1.0955 1.5254 1.0931 1.0966 1.5223 1.0961 1.0954 1.0949 1.3643 1.0816 1.4492</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 7 7 8 8 9 8 8 8 12 12 13 14 14 14 15 15 16 25 23 24 1 1 1 2 3 3 25 25 28 28 28 32 29 31 32 32 44 2 2 3 5 5 5 24 24 25 6 6 6 23 23 26 4 4 4 17 17 23 4 4 4 24 24 27 7 7 7 26 26 37 17 17 18 17 17 19 19 19 28 11 11 20 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 12 14 15 17 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">8 9 10 9 10 10 12 13 22 13 22 22 15 16 22 16 22 22 26 39 40 27 2 43 47 48 49 28 29 29 32 42 42 30 32 44 45 45 3 46 46 24 25 33 25 33 33 23 26 34 26 34 34 17 23 35 23 35 35 24 27 36 27 36 36 26 37 38 37 38 38 18 30 30 19 41 41 28 31 31 20 30 30 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">104.5529 104.4082 114.7579 103.2221 114.2494 114.3444 101.028 112.1473 105.6894 111.9905 106.5205 117.9172 100.8275 112.4677 106.7996 112.0277 105.6958 117.4971 108.8026 107.4018 107.3488 119.9982 131.0565 118.908 118.6628 118.7013 118.6758 128.1478 126.4207 105.4316 115.911 123.5876 120.5008 104.258 121.2408 121.4543 121.1551 117.3906 113.1643 116.6908 116.6796 113.0601 111.8988 108.8158 101.4746 110.5475 110.9236 109.4689 108.8098 107.4523 102.3083 113.1292 115.5027 109.7121 106.1631 107.7126 114.0517 106.91 112.1356 106.4253 108.3826 108.0258 112.9446 111.1783 109.6817 109.0119 109.7789 110.0963 109.7523 111.2117 106.9677 129.5116 107.1615 123.3269 112.5098 122.3802 125.1086 110.6391 128.9287 120.4322 123.823 121.5245 114.6525 124.4367 113.3958 122.1675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">8 9 10 7 9 10 7 8 10 12 13 22 8 13 22 8 8 12 12 13 13 15 16 22 14 16 22 14 14 15 15 16 16 26 26 26 25 25 25 39 39 39 40 40 40 1 1 1 28 28 28 29 29 29 25 25 29 29 25 25 28 28 32 32 42 42 28 28 42 42 30 30 29 29 32 32 31 31 44 44 45 45 5 5 5 25 25 25 33 33 33 5 5 5 24 24 24 33 33 33 6 6 6 23 23 23 34 34 34 4 4 4 24 24 24 36 36 36 17 17 18 18 19 19 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 28 28 28 28 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">7 7 7 8 8 8 9 9 9 8 8 8 12 12 12 22 22 22 22 22 22 14 14 14 15 15 15 22 22 22 22 22 22 25 25 25 26 26 26 23 23 23 24 24 24 27 27 27 25 25 25 25 25 25 28 28 28 28 29 29 29 29 28 28 28 28 32 32 32 32 29 29 30 30 31 31 32 32 32 32 32 32 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">27 27 27 2 2 2 43 43 43 1 1 1 47 47 47 3 46 3 46 3 46 48 48 48 49 49 49 2 46 2 46 2 46 17 23 35 24 27 36 24 25 33 23 26 34 26 37 38 4 23 35 4 23 35 18 30 18 30 19 41 19 41 17 30 17 30 20 21 20 21 17 41 28 31 11 30 18 21 18 20 18 20 6 26 34 6 26 34 6 26 34 4 17 35 4 17 35 4 17 35 4 27 36 4 27 36 4 27 36 7 37 38 7 37 38 7 37 38 19 31 19 31 11 20 11 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-54.0525 54.0475 -179.9964 -66.2615 -175.2313 60.0003 80.0167 -170.9051 -46.1986 -69.1701 50.2502 179.9959 73.1023 -46.4304 -176.7051 -82.6448 56.9718 170.4638 -49.9197 43.653 -176.7305 73.3561 -46.1367 -176.4343 -73.1099 46.6991 175.8264 83.6356 -55.9857 -169.5862 50.7925 -43.7505 176.6282 -140.6035 -16.921 103.3702 -7.4807 114.2716 -126.9538 -58.8863 -172.7241 64.3474 -177.536 -66.4808 59.2431 -179.9991 -59.7495 57.7541 -147.1552 93.9159 -30.6223 32.8939 -86.035 149.4268 0.0926 -179.9423 -179.9483 0.0167 179.9325 0.3404 -0.0274 -179.6195 179.9709 0.0109 -0.3162 179.7238 -0.0051 179.9379 -179.7275 0.2155 0.0258 179.6047 -0.0146 179.958 -179.9492 0.0044 -0.0026 -179.9408 0.0448 179.9893 -179.9792 -0.0347 -42.1427 -157.43 77.6524 77.8601 -37.4273 -162.3448 -164.4135 80.2992 -44.6184 155.0513 -84.0236 37.673 34.2299 155.1551 -83.1484 -83.224 37.7011 159.3976 -87.1242 154.0713 30.2755 28.6421 -90.1624 146.0417 151.977 33.1725 -90.6233 -178.1308 61.6032 -56.5593 -60.469 179.265 61.1024 64.147 -56.119 -174.2815 -0.0017 -179.9769 179.966 -0.0092 -0.0143 -179.9691 179.9559 0.0012</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">273</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 28441 NPrTT= 143565 LenC2= 22012 LenP2D= 63861.</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= 378 RedAO= T EigKep= 1.26D-03 NBF= 378</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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 60 out of a maximum of 273</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="141">0.00077 0.00322 0.00488 0.00602 0.00683 0.01033 0.01090 0.01284 0.01356 0.01724 0.01771 0.01892 0.01966 0.02037 0.02147 0.02208 0.02245 0.02296 0.02340 0.02440 0.02583 0.03080 0.03227 0.03422 0.03770 0.03996 0.04164 0.04238 0.04805 0.05182 0.05449 0.05768 0.05897 0.05948 0.06151 0.06274 0.06619 0.07142 0.07330 0.07655 0.08152 0.08365 0.09217 0.10213 0.10997 0.11228 0.11855 0.12157 0.12492 0.13101 0.13282 0.13619 0.13689 0.14281 0.14976 0.15235 0.15304 0.15745 0.15882 0.15963 0.15992 0.16060 0.16158 0.16361 0.16688 0.17088 0.18019 0.18599 0.18796 0.19804 0.20334 0.21169 0.22066 0.22516 0.23060 0.23491 0.23948 0.24602 0.24691 0.25036 0.25102 0.25559 0.26483 0.27586 0.29327 0.29877 0.30976 0.33211 0.33854 0.34087 0.34130 0.34228 0.34296 0.34455 0.34958 0.35208 0.35828 0.37027 0.37748 0.38448 0.39176 0.39565 0.40760 0.41930 0.42711 0.42794 0.43801 0.44324 0.44513 0.44819 0.45283 0.45323 0.45600 0.46085 0.46348 0.46835 0.47514 0.48045 0.48507 0.49323 0.50085 0.50546 0.51181 0.51189 0.51597 0.52311 0.52888 0.54123 0.57275 0.57854 0.60014 0.60465 0.68401 0.73509 0.74816 0.76164 0.90641 1.19598 2.06007 6.38382 59.85614</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.40452792D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00073775 0.00000097</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000068 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="263">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
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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">0.000783 0.000101 0.006101 0.000738</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.624350e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 9 11 12 14 15 17 17 17 18 18 18 19 19 20 20 21 21 21 22 23 23 23 24 24 25 26 26 27 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">7 8 9 10 8 12 13 22 14 15 16 22 25 26 23 39 24 40 27 43 31 47 48 49 25 28 29 28 32 42 29 30 31 32 32 44 45 46 24 25 33 26 34 35 27 36 37 38 30 41 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.7134 1.7373 1.7204 1.5743 1.7525 1.7219 1.5818 1.7144 1.6991 1.6866 1.6069 1.7335 1.4484 1.5029 1.4584 1.0002 1.4726 0.9872 1.4933 0.9913 1.2841 0.9911 1.0525 1.0373 1.4889 1.3874 1.3997 1.3832 1.4102 1.0402 1.3455 1.4125 1.4049 1.3331 1.3743 1.0165 1.0176 1.0248 1.5469 1.5694 1.1047 1.5412 1.1041 1.1058 1.5353 1.1018 1.1037 1.1074 1.4034 1.0847 1.4636</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">7 7 7 8 8 9 8 8 8 12 12 13 14 14 14 15 15 16 25 23 24 1 1 1 2 3 3 25 25 28 28 28 32 29 31 32 32 44 2 2 3 5 5 5 24 24 25 6 6 6 23 23 26 4 4 4 17 17 23 4 4 4 24 24 27 7 7 7 26 26 37 17 17 18 17 17 19 19 19 28 11 11 20 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 12 14 15 17 17 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">8 9 10 9 10 10 12 13 22 13 22 22 15 16 22 16 22 22 26 39 40 27 2 43 47 48 49 28 29 29 32 42 42 30 32 44 45 45 3 46 46 24 25 33 25 33 33 23 26 34 26 34 34 17 23 35 23 35 35 24 27 36 27 36 36 26 37 38 37 38 38 18 30 30 19 41 41 28 31 31 20 30 30 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="86">106.6574 100.3063 114.0872 96.1713 117.5746 119.3036 103.8134 112.8815 100.8082 116.3834 96.111 123.7411 106.7437 114.5389 105.3474 119.2409 100.5416 108.7255 108.8089 106.0973 110.8785 118.2023 132.351 114.342 113.913 110.2842 114.9062 123.2935 127.5935 106.2163 114.6649 120.1285 122.7648 105.8396 121.8723 122.9979 116.7533 120.2111 125.4284 115.8573 118.6878 113.5434 110.7404 108.4043 103.3845 110.3464 110.3664 104.2797 113.1003 111.5579 103.2045 112.8699 111.3737 110.2112 108.0467 109.2109 108.9689 109.1295 111.2651 105.8405 107.4018 106.6921 113.3376 112.2627 110.8329 105.0287 109.5922 109.2133 109.8878 112.1551 110.7887 128.586 107.5143 123.6322 111.7638 121.9735 126.2366 108.6614 131.385 117.9959 121.5295 123.3059 114.9377 124.1061 116.375 119.5061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0008|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="125">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">8 9 10 7 9 10 7 8 10 12 13 22 8 13 22 8 8 12 12 13 13 15 16 22 14 16 22 14 14 15 15 16 16 26 26 26 25 25 25 39 39 39 40 40 40 1 1 1 28 28 28 29 29 29 25 25 29 29 25 25 28 28 32 32 42 42 28 28 42 42 30 30 29 29 32 32 31 31 44 44 45 45 5 5 5 25 25 25 33 33 33 5 5 5 24 24 24 33 33 33 6 6 6 23 23 23 34 34 34 4 4 4 24 24 24 36 36 36 17 17 18 18 19 19 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="125">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 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 28 28 28 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="125">7 7 7 8 8 8 9 9 9 8 8 8 12 12 12 22 22 22 22 22 22 14 14 14 15 15 15 22 22 22 22 22 22 25 25 25 26 26 26 23 23 23 24 24 24 27 27 27 25 25 25 25 25 25 28 28 28 28 29 29 29 29 28 28 28 28 32 32 32 32 29 29 30 30 31 31 32 32 32 32 32 32 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="125">27 27 27 2 2 2 43 43 43 1 1 1 47 47 47 3 46 3 46 3 46 48 48 48 49 49 49 2 46 2 46 2 46 17 23 35 24 27 36 24 25 33 23 26 34 26 37 38 4 23 35 4 23 35 18 30 18 30 19 41 19 41 17 30 17 30 20 21 20 21 17 41 28 31 11 30 18 21 18 20 18 20 6 26 34 6 26 34 6 26 34 4 17 35 4 17 35 4 17 35 4 27 36 4 27 36 4 27 36 7 37 38 7 37 38 7 37 38 19 31 19 31 11 20 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="125">-45.5017 54.1965 -177.0327 -87.7935 169.4864 41.7635 -147.725 -39.5023 86.9825 -103.3255 23.5774 157.552 100.5566 -24.1187 -156.703 -69.7273 112.1795 -175.0883 6.8185 57.3975 -120.6957 82.9567 -51.3186 -170.7423 -51.0971 80.6199 -160.7985 119.6026 -62.3534 -129.6072 48.4368 -3.6119 174.4321 -118.6131 0.3507 121.5138 -20.2981 101.0653 -140.048 24.4662 -91.3188 147.4696 162.7277 -85.8758 40.6039 -172.5367 -54.5391 66.9945 166.3931 47.9936 -73.6846 8.3797 -110.0197 128.302 12.6669 -161.4846 174.6713 0.5198 160.2595 -17.9923 -0.7199 -178.9716 -177.8607 -4.563 -15.1059 158.1917 8.3108 -172.9998 -153.9355 24.7538 0.6066 178.7679 -0.2614 -163.5868 159.0923 -15.6069 2.2688 -176.382 7.967 -173.2799 -174.2668 4.4863 -32.3504 -150.7465 88.9055 87.6994 -30.6967 -151.0447 -154.2803 87.3236 -33.0245 141.3724 -98.8778 21.4941 19.424 139.1738 -100.4543 -98.5823 21.1675 141.5394 -80.2549 162.294 35.7705 31.8016 -85.6496 147.8269 153.1677 35.7165 -90.807 176.6362 58.8388 -64.8595 -66.8276 175.375 51.6767 60.4479 -57.3495 178.9522 -0.1716 165.7167 -174.6819 -8.7937 5.8801 -179.5264 -156.1885</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="4.5676"
                                 y3="-0.8884"
                                 z3="0.8572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="3.7267"
                                 y3="1.1205"
                                 z3="-1.1310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="1.8203"
                                 y3="2.9864"
                                 z3="-0.4204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.3068"
                                 y3="-2.0362"
                                 z3="1.3815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.0467"
                                 y3="-1.8817"
                                 z3="-2.1326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.2770"
                                 y3="-3.9309"
                                 z3="-0.9352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.2578"
                                 y3="-1.8128"
                                 z3="0.6377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.1191" y3="0.5792" z3="0.3479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.6689"
                                 y3="-0.7083"
                                 z3="2.4617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.8196"
                                 y3="-1.4088"
                                 z3="0.2126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.1917"
                                 y3="2.6113"
                                 z3="0.9963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.1673"
                                 y3="1.0554"
                                 z3="-1.8780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="2.7032"
                                 y3="0.2445"
                                 z3="-1.8029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.8335"
                                 y3="2.8238"
                                 z3="1.1949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.5742"
                                 y3="4.5855"
                                 z3="-0.5641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.7237"
                                 y3="2.1858"
                                 z3="-1.0702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="-1.9933"
                                 y3="-0.5602"
                                 z3="0.6025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="-4.1193"
                                 y3="-1.0115"
                                 z3="-0.4898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="-2.5206"
                                 y3="1.4496"
                                 z3="1.4537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="-5.7561"
                                 y3="0.7260"
                                 z3="-0.2281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-6.2096"
                                 y3="-1.2379"
                                 z3="-1.4499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="3.3681"
                                 y3="2.7235"
                                 z3="-0.9399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.3296"
                                 y3="-1.6048"
                                 z3="-0.9470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.7635"
                                 y3="-2.6164"
                                 z3="-0.6642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.2023"
                                 y3="-1.7484"
                                 z3="0.2905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.9638"
                                 y3="-2.4666"
                                 z3="0.8406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.0153"
                                 y3="-1.4257"
                                 z3="1.1986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.2670"
                                 y3="-0.2839"
                                 z3="0.2368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.5808"
                                 y3="0.5257"
                                 z3="1.3431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.5793"
                                 y3="0.9378"
                                 z3="0.7575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.8897"
                                 y3="1.5163"
                                 z3="0.5375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.3771"
                                 y3="-0.4488"
                                 z3="-0.6971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.0894"
                                 y3="-0.5949"
                                 z3="-1.0152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.6571"
                                 y3="-2.4651"
                                 z3="-1.2753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.9049"
                                 y3="-2.5861"
                                 z3="0.2057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.2218"
                                 y3="-3.4262"
                                 z3="1.3032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.1072"
                                 y3="-1.3517"
                                 z3="2.2876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.7307"
                                 y3="-0.4334"
                                 z3="0.8338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.4072"
                                 y3="-1.8858"
                                 z3="-2.8650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.9865"
                                 y3="-4.5555"
                                 z3="-0.7068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.5892"
                                 y3="0.5928"
                                 z3="1.7699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.8899"
                                 y3="-1.9186"
                                 z3="-0.8823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.0581"
                                 y3="-1.4326"
                                 z3="2.9965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.9072"
                                 y3="-2.1384"
                                 z3="-1.8048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.1536"
                                 y3="-0.9417"
                                 z3="-1.6727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.0941"
                                 y3="3.3092"
                                 z3="-0.5297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.5302"
                                 y3="0.1780"
                                 z3="-2.1247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.9850"
                                 y3="2.8930"
                                 z3="1.6823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.6839"
                                 y3="4.9447"
                                 z3="-0.3627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a14 a48" order="S"/>
                           <bond atomRefs2="a15 a49" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 6 O 13 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">505.060683</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,13,15,17-18,20-21,23,25H,1,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,26,30,24,23,28,31,25,32,21,19,18,20,22,17,6,5,11,14,15,16,12,13,9,10,7,4,8,3,2,1/E:(20,21)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,19.1,22.1,24.1,26.1,30.4,31.4,32.4/rA:49P4P4P4OOOOOOO1O1OO1OOO1NNN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s1;s1;;s2;s2;s3;s3;s3;;;;;;s2s3;s5;s6s23;s4s17s23;s4s24;s7s26;s17s18;s17s19;s19s28;s11s20s30;s18s20s21;s23;s24;s25;s26;s27;s27;s5;s6;s29;s18;s9;s21;s21;s22;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                           <bond atomRefs2="a30 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 6 O 13 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">505.060683</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,13,15,17-18,20-21,23,25H,1,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,26,30,24,23,28,31,25,32,21,19,18,20,22,17,6,5,11,14,15,16,12,13,9,10,7,4,8,3,2,1/E:(20,21)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,19.1,22.1,24.1,26.1,30.4,31.4,32.4/rA:49P4P4P4OOOOOOO1O1OO1OOO1NNN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s1;s1;;s2;s2;s3;s3;s3;;;;;;s2s3;s5;s6s23;s4s17s23;s4s24;s7s26;s17s18;s17s19;s19s28;s11s20s30;s18s20s21;s23;s24;s25;s26;s27;s27;s5;s6;s29;s18;s9;s21;s21;s22;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 3.192426 0.000000 5.000973 3.064288 0.000000 5.187888 6.431008 5.414112 0.000000 6.772469 6.874635 5.802886 3.621550 0.000000 5.832364 7.099804 6.882876 3.107900 2.610285 0.000000 1.713359 3.978645 4.984667 3.727267 5.286829 4.142863 0.000000 1.737255 1.752541 3.544513 5.472772 6.778590 6.503456 2.767688 0.000000 1.720410 4.311262 5.552311 5.240875 7.632165 6.580060 2.636314 2.573026 0.000000 1.574279 3.771798 6.192162 6.475494 7.658106 6.516704 2.759643 2.833446 2.844179 0.000000 8.321270 6.456727 3.485330 6.805798 6.438157 8.404212 7.926435 6.994970 8.709874 9.578346 0.000000 4.068120 1.721931 4.262740 7.993405 8.594059 8.740929 5.298261 2.734499 4.928065 4.276283 7.512695 0.000000 3.585987 1.581774 3.829884 6.533765 6.262105 6.490438 3.981375 2.780137 5.095280 3.784656 6.918498 2.808514 0.000000 5.427072 4.122034 1.699094 5.415544 6.648099 7.553326 5.482375 4.036243 5.442398 6.811126 3.604833 5.034020 5.214319 0.000000 6.554775 4.107423 1.686574 6.748974 6.482065 8.014575 6.551063 5.028433 7.195205 7.607090 2.603084 5.017479 4.653820 2.717091 0.000000 4.450334 3.246888 1.606887 4.171596 4.286078 5.299815 3.947465 3.443399 5.217243 5.642388 4.088576 4.842033 3.480666 2.781512 2.841536 0.000000 6.297423 6.345694 4.282445 2.409347 3.322656 4.481591 5.124091 5.901080 6.506351 7.677562 4.607806 7.924175 6.529960 4.287729 5.179638 3.281686 0.000000 7.868889 7.176037 4.956542 4.482568 2.826989 5.173764 6.695831 7.294720 8.470981 9.042778 4.112185 8.782627 6.984745 5.508140 5.132123 3.994041 2.496358 0.000000 6.618191 5.983060 3.256359 4.163959 5.291033 6.548699 5.973535 5.704886 6.610787 8.100517 3.104463 7.278978 6.614341 2.617171 3.926480 3.209119 2.272952 3.613651 0.000000 8.917058 7.404195 4.719054 6.418620 5.042801 7.414591 8.113255 7.903652 9.506741 10.102456 2.347237 8.758569 7.413769 5.227131 4.114563 4.506564 4.112979 2.423647 3.792707 0.000000 9.788913 8.584062 6.383098 6.798239 4.306874 6.906779 8.701113 9.077050 10.576677 10.816081 4.662614 10.090312 8.191314 7.151234 5.960407 5.672660 4.848209 2.366351 5.510305 2.338919 0.000000 4.359679 1.714439 1.733483 6.419603 6.911020 7.608369 4.896983 2.671622 5.057832 5.283679 4.996499 2.555952 2.907552 2.729649 2.630447 2.715796 5.770738 6.521759 4.872362 6.314563 7.857191 0.000000 5.482522 5.812914 4.816392 2.443241 1.458394 2.384318 4.008965 5.494207 6.226650 6.516545 6.020899 7.528462 5.427246 5.526093 5.799088 3.257681 2.489840 3.079019 4.398318 5.138860 5.059333 5.866306 0.000000 4.628711 5.696924 5.471444 2.428708 2.514345 1.472579 2.982064 5.104995 5.430579 5.492567 7.302128 7.353323 5.227096 6.163387 6.692822 3.909773 3.642727 4.625486 5.447267 6.632787 6.546818 6.153936 1.546861 0.000000 5.946903 6.543669 5.104945 1.448400 2.492225 3.059584 4.492300 5.948438 6.268015 7.194697 5.935119 8.198424 6.488551 5.329454 6.165926 3.772424 1.488948 3.082368 3.688865 5.182412 5.369263 6.352457 1.569440 2.445378 0.000000 4.026722 5.625793 5.345016 1.502923 3.700959 2.514893 2.403329 4.616184 4.372994 5.150438 7.376407 7.176952 5.558212 5.640674 6.792353 3.989073 3.445266 5.189590 5.013192 7.074376 7.378340 5.996068 2.420176 1.541206 2.400066 0.000000 2.753852 4.340192 4.343662 2.448695 4.620872 3.859710 1.493273 3.152898 3.070252 4.116819 6.913099 5.793898 4.576496 4.579247 5.940777 3.252142 3.763810 5.627509 4.643908 7.084881 7.799754 4.733692 3.193257 2.570451 3.270705 1.535303 0.000000 7.108904 6.557347 4.147239 3.718014 3.360156 5.214511 6.036114 6.472622 7.497740 8.424346 3.621531 8.118516 6.647657 4.379868 4.593963 3.313926 1.387352 1.383226 2.287619 2.744557 3.594204 5.785531 2.977458 4.415577 2.531708 4.574965 4.802755 0.000000 5.990739 5.992559 3.762458 2.859878 4.614618 5.476241 5.112982 5.411862 5.923389 7.490353 4.320106 7.411496 6.513971 3.271687 4.799197 3.208279 1.399746 3.583864 1.345507 4.547504 5.811584 5.220924 3.563683 4.442246 2.592132 3.838819 3.676025 2.229049 0.000000 7.285922 6.338674 3.514840 4.574770 4.655827 6.420637 6.499157 6.360905 7.555220 8.664750 2.419719 7.732924 6.693162 3.466364 3.736506 3.259306 2.250841 2.456283 1.412450 2.418662 4.124771 5.244352 4.113412 5.438800 3.660662 5.394500 5.255429 1.403435 2.200647 0.000000 8.126437 6.625588 3.703598 5.924190 5.347214 7.416296 7.476857 7.005829 8.550803 9.408312 1.284094 7.903539 6.910335 3.928516 3.238018 3.782034 3.608938 2.866149 2.621177 1.404923 3.643475 5.373363 5.048354 6.437187 4.904454 6.600386 6.379340 2.457677 3.627136 1.463607 0.000000 8.785043 7.613400 5.203186 5.834254 3.961677 6.450912 7.766308 7.999962 9.451907 9.921222 3.539027 9.115004 7.419141 5.834548 4.908403 4.564743 3.693880 1.410235 4.141792 1.333059 1.374348 6.775086 4.333103 5.867159 4.466188 6.485218 6.760603 2.351627 4.517531 2.753087 2.393467 0.000000 5.130097 4.929237 3.808459 3.027739 2.089150 3.322044 3.900359 4.836362 5.980951 6.192619 5.202004 6.644148 4.587940 4.706828 4.739595 2.239138 2.505755 2.914906 3.910978 4.555663 4.807681 4.869049 1.104688 2.191209 2.211389 2.896753 3.128785 2.708684 3.341867 3.582421 4.359336 3.957805 0.000000 4.081868 5.035640 5.324103 3.367630 3.052264 2.140614 2.575186 4.595085 5.185940 4.733726 7.504093 6.657085 4.367169 6.232389 6.529595 3.794995 4.395884 5.172427 5.937135 6.960219 6.911843 5.735703 2.222430 1.104062 3.399431 2.198762 2.683731 5.017770 5.072527 5.912614 6.760323 6.271941 2.431170 0.000000 6.950278 7.625368 6.114170 2.091610 2.547878 3.156350 5.420119 7.039226 7.233504 8.147796 6.527276 9.291619 7.493481 6.298360 7.053670 4.798436 2.125802 3.184296 4.374465 5.466474 5.305111 7.423103 2.223728 3.051511 1.105848 3.153257 4.256431 2.929650 3.328145 4.191022 5.387237 4.582372 3.058085 4.091397 0.000000 4.244579 6.353152 6.349725 2.103323 4.467768 2.658271 2.651720 5.173501 4.409751 5.211877 8.446367 7.809246 6.274605 6.554801 7.845352 5.044186 4.376789 6.163386 5.960200 8.131615 8.341168 6.872570 3.354457 2.208147 3.231022 1.101790 2.185016 5.573767 4.721231 6.416454 7.664522 7.496455 3.950733 2.774995 3.753589 0.000000 2.947003 4.798753 4.693765 2.676623 5.504290 4.671758 2.133868 3.357289 2.602323 4.412661 7.214957 6.064688 5.319553 4.535542 6.347317 3.888568 4.084097 6.241836 4.674727 7.601878 8.500049 5.053613 4.061316 3.516348 3.762333 2.174454 1.103720 5.244201 3.677621 5.540643 6.753248 7.376224 4.032737 3.748748 4.690184 2.507269 0.000000 3.042085 3.678475 3.267390 2.762301 4.346070 4.234963 2.131773 2.817629 3.550420 4.439633 5.878640 5.234491 3.984633 3.662863 4.840111 2.156980 3.270180 4.944546 3.864248 6.156940 7.039581 3.818341 2.925414 2.797452 3.136842 2.205832 1.107360 4.091936 3.120905 4.396454 5.410135 5.949150 2.505373 2.826520 4.226006 3.118010 1.819898 0.000000 6.983508 7.437567 6.639292 3.780753 1.000176 1.979771 5.397758 7.223742 7.843007 7.760626 7.427443 9.150159 6.741292 7.457827 7.410179 5.075024 4.014968 3.738289 6.113330 6.010587 5.104572 7.643184 1.983971 2.448085 2.897171 3.725376 4.868330 4.243086 5.299695 5.572199 6.327816 4.882594 2.840014 3.029942 2.749836 4.276766 5.747617 4.806954 0.000000 5.771491 7.314778 7.477990 3.797558 3.486845 0.987244 4.129728 6.663528 6.573726 6.247022 9.245487 8.885632 6.621518 8.187564 8.666049 5.910876 5.388616 6.123652 7.384287 8.321230 7.792058 8.021265 3.256556 2.044350 3.973037 2.927965 4.170079 6.155387 6.293286 7.320434 8.304287 7.371561 4.082061 2.332455 4.100836 2.775555 4.964305 4.691681 2.791520 0.000000 5.573133 6.046366 4.195784 2.612702 5.196619 5.555888 4.757614 5.167777 5.239295 7.116242 5.231027 7.382699 6.692206 3.476093 5.452567 3.691343 2.178062 4.577893 2.170838 5.627016 6.857070 5.416795 3.988831 4.522237 2.912435 3.567251 3.288704 3.263378 1.084734 3.258310 4.656390 5.583492 3.888222 5.163037 3.661406 4.285968 2.994465 2.990557 5.748332 6.277231 0.000000 7.745654 7.294771 5.444537 4.270849 1.905389 4.380172 6.435935 7.368991 8.453561 8.818442 5.055128 8.963354 6.915642 6.136237 5.760194 4.241259 2.788906 1.040236 4.368256 3.334701 2.645904 6.876640 2.541048 4.036706 2.834575 4.832765 5.485252 2.107100 4.074050 3.365078 3.846747 2.158399 2.636762 4.599664 2.799928 5.741213 6.207294 4.931691 2.772274 5.317371 4.950467 0.000000 2.312634 4.259391 5.510880 5.923820 8.318254 7.458616 3.487627 2.598904 0.991265 3.313143 8.688982 4.584853 5.293286 5.245452 7.095559 5.465169 6.943756 8.904839 6.725534 9.718923 10.971677 4.858536 6.896653 6.241340 6.891591 5.187491 3.790160 7.864406 6.198765 7.747870 8.669984 9.795915 6.540993 5.987541 7.890043 5.310286 3.250872 4.067395 8.609609 7.502561 5.513430 8.986437 0.000000 9.995089 9.039396 7.022996 6.746432 3.957058 6.517385 8.780241 9.446436 10.812588 10.973331 5.585828 10.610104 8.533192 7.814930 6.760427 6.123400 5.037884 2.591286 6.066535 3.273683 1.016505 8.463596 4.949090 6.371451 5.299971 7.309809 7.916356 3.947333 6.165503 4.742947 4.493160 2.108028 4.898611 6.786941 5.071337 8.198355 8.656953 7.264830 4.613708 7.383239 7.158053 2.498777 11.287245 0.000000 10.471856 9.005837 6.768057 7.739445 5.245820 7.854525 9.480087 9.646961 11.294561 11.469976 4.719930 10.425137 8.615475 7.569095 6.096619 6.240697 5.710680 3.279118 6.093991 2.502928 1.017571 8.194538 5.974872 7.449864 6.326050 8.289055 8.614904 4.392146 6.559432 4.682818 3.903227 2.045323 5.621932 7.739301 6.305338 9.276688 9.313932 7.791710 6.046178 8.718812 7.628086 3.635181 11.636760 1.763432 0.000000 5.079676 2.349936 2.400186 7.344167 7.881551 8.631273 5.803833 3.348568 5.639226 5.910983 5.234903 2.478704 3.613949 3.046689 2.828562 3.655478 6.599892 7.302297 5.435690 6.820396 8.511498 1.024844 6.858542 7.174767 7.285237 6.969428 5.662007 6.547261 5.938701 5.843607 5.825577 7.429534 5.849359 6.755202 8.347864 7.825614 5.877924 4.774998 8.638308 9.041672 6.119230 7.733777 5.278528 9.187140 8.760920 0.000000 4.289559 2.308862 5.121624 8.571288 9.022619 9.033772 5.587775 3.277875 5.297605 4.126729 8.360752 0.991093 2.911148 5.989522 5.827126 5.540233 8.644644 9.432983 8.155482 9.487943 10.679981 3.447094 8.012291 7.711539 8.797860 7.624633 6.296055 8.850414 8.221324 8.555515 8.714068 9.777213 7.166195 6.912388 9.876890 8.187409 6.626838 5.831084 9.513211 9.083423 8.182849 9.533217 5.014518 11.154079 11.010647 3.409343 0.000000 5.982070 4.973387 2.287906 4.981346 6.274566 7.315679 5.766801 4.774151 5.921789 7.438915 3.185955 6.024324 5.910973 1.052474 3.113477 2.961017 3.576864 4.870379 1.634778 4.651731 6.594294 3.659364 5.213975 6.016670 4.786717 5.476320 4.645706 3.647155 2.477423 2.647260 3.310460 5.235232 4.504525 6.263330 5.660682 6.406078 4.576398 3.767932 7.099714 8.035699 2.823986 5.576328 5.827063 7.244078 7.056444 4.051708 6.961156 0.000000 7.310419 5.075632 2.322476 6.823794 6.505868 8.244847 7.157582 5.843044 7.839253 8.453116 1.590985 6.019611 5.596537 2.904653 1.037253 3.298402 4.965528 4.732360 3.529682 3.370091 5.432888 3.574062 5.923720 6.994412 6.117178 7.083310 6.370845 4.202737 4.592616 3.167184 2.417495 4.346883 4.932808 6.976335 6.904814 8.156545 6.730771 5.275682 7.475808 8.979299 5.361765 5.499468 7.756679 6.303625 5.515863 3.749505 6.849769 2.974901 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1629011 0.0987326 0.0746708</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= 350 350 350 350 350 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 28441 NPrTT= 143565 LenC2= 22909 LenP2D= 66905.</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= 378 RedAO= T EigKep= 1.33D-03 NBF= 378</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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= 359 359 359 360 360 MxSgAt= 49 MxSgA2= 49.</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">-2717.73225966495</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2714.82433395861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.907925706338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2717.73539883750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.911064878891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2718.83784624179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.102447404295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2718.93968231740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101836075609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.05976956281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120087245411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.06947354522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009703982410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07231652133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002842976110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07268648227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000369960937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07271417680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027694532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07272310946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008932652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07273063088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007521425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07273594885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005317973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07273155520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004393652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07273792473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006369524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07273811770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07273812080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07273812131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07273812121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.07273812113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000077</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">-2719.07273812</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.712779916929e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.522893499442e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.388680533581e+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=      451836 IEndB=      451836 NGot=   939524096 MDV=   939232163</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939232163 LenY=   939088838</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">2.93990986e+00 -3.25541814e+00 -2.09104400e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006315479 -0.008590578 0.015218210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027852568 -0.003726580 -0.037347342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033448021 0.034453329 0.000525584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006702530 0.007210415 0.019152113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027524724 -0.004405159 -0.006930155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024808129 -0.015188404 -0.010510980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014096785 -0.038914090 -0.021522894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006072237 0.029642238 0.049119041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004172620 0.016299064 0.049670836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064865775 -0.030029921 -0.042010183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023884390 0.051230195 0.017353606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039212124 0.020582956 -0.018338255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059565356 -0.046766187 -0.031881956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017726184 -0.012981747 0.056470418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012743277 0.052131407 -0.011403063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057297331 -0.051486290 -0.037971507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025967028 -0.023539602 0.000973205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019162198 -0.028216559 -0.020469975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013906460 0.020517071 0.015956879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017406537 -0.013380312 -0.014208240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009239241 -0.008516561 -0.007556422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033158812 0.020465071 0.020417173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007687760 0.002678882 -0.000385875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018245885 0.001081020 0.001812669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022382760 0.005329511 -0.001287944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022564562 0.001100176 -0.002446472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028562931 0.010347283 0.018132786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010732483 -0.005196011 0.002368541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030367733 0.013810279 0.015612869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023114364 0.015784397 -0.001168903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017558438 -0.019249788 -0.003192315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009975149 0.006321259 -0.000670941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006171877 0.008000197 0.005658249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009669834 0.010373531 0.001443001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003569102 -0.007157682 -0.007600221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002520518 -0.005247799 0.002127977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001093112 0.000078252 0.008230155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005234063 0.005959376 -0.004673578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004779826 -0.000211467 -0.015342991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008823288 -0.013392955 0.001366585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002187494 -0.002768530 0.001810184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005006419 -0.003478782 -0.003343000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004154339 -0.000644982 0.002184339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000316910 -0.002488389 -0.001693517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000092944 0.006011489 0.002985623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008352731 0.010246175 -0.006785230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002991911 -0.004595794 -0.000413951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003566511 -0.001076805 0.003285499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002908681 0.001597405 -0.002719631</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064865775</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020661199</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25663994242</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25665156260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011620185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25664982604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001736562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25665184486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002018822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25665186405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25665187997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25665188256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25665188288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25665188268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000202</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">-2719.25665188</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.708892306290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.543977488266e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.497632042468e+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=      451836 IEndB=      451836 NGot=   939524096 MDV=   939232163</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939232163 LenY=   939088838</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="378">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378</array>
                     <array dataType="xsd:string" dictRef="x:label" size="378">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="378">-76.550407 -76.546564 -76.524807 -18.824508 -18.823590 -18.821982 -18.820514 -18.817690 -18.817365 -18.813768 -18.774200 -18.773320 -18.770725 -18.767369 -18.747051 -18.746995 -14.104845 -14.089712 -14.055094 -14.042869 -14.039887 -14.008827 -10.056730 -10.040911 -10.022288 -10.020381 -10.004309 -9.999534 -9.999026 -9.998279 -9.976902 -9.961852 -6.518098 -6.514085 -6.492537 -4.734903 -4.734236 -4.733852 -4.730994 -4.730321 -4.729616 -4.709030 -4.708780 -4.708501 -1.021006 -1.014501 -0.997238 -0.990470 -0.986672 -0.970299 -0.966521 -0.961620 -0.959528 -0.946962 -0.943139 -0.911213 -0.910996 -0.900718 -0.879781 -0.877308 -0.856628 -0.838719 -0.834883 -0.759186 -0.737854 -0.726477 -0.672744 -0.644413 -0.636001 -0.632863 -0.609860 -0.602758 -0.595341 -0.575447 -0.559202 -0.556731 -0.539152 -0.532204 -0.525736 -0.522762 -0.520154 -0.505279 -0.494817 -0.489366 -0.484475 -0.477426 -0.475581 -0.461743 -0.455106 -0.448413 -0.440627 -0.438296 -0.430798 -0.429426 -0.425418 -0.419268 -0.406736 -0.401357 -0.395752 -0.385794 -0.377933 -0.374070 -0.363169 -0.356956 -0.355371 -0.350658 -0.346217 -0.343845 -0.339420 -0.334845 -0.326482 -0.319572 -0.313527 -0.311279 -0.304178 -0.292138 -0.290041 -0.284971 -0.280755 -0.280176 -0.276852 -0.273950 -0.267318 -0.266064 -0.263020 -0.262784 -0.262369 -0.254268 -0.248435 -0.244888 -0.237077 -0.235710 -0.223190 -0.217214 -0.101200 -0.086265 -0.060486 -0.059293 -0.045587 -0.031612 -0.026826 -0.021661 -0.010111 -0.005234 0.012056 0.015005 0.026491 0.035470 0.038006 0.041546 0.047703 0.049130 0.055690 0.058744 0.061860 0.065440 0.068695 0.072683 0.080286 0.085851 0.088682 0.102577 0.104023 0.109476 0.113482 0.119280 0.123554 0.128367 0.136238 0.143664 0.144039 0.150966 0.153653 0.165319 0.177295 0.183195 0.189764 0.194648 0.200588 0.203902 0.214521 0.220560 0.225995 0.232151 0.236674 0.245924 0.252138 0.261650 0.270011 0.277694 0.285755 0.288092 0.300539 0.308729 0.311649 0.319642 0.323128 0.333002 0.339347 0.341314 0.345927 0.354815 0.358603 0.360106 0.364064 0.373113 0.376160 0.385160 0.385825 0.390599 0.400564 0.407387 0.417821 0.419557 0.423510 0.430871 0.434849 0.442924 0.447058 0.455945 0.460429 0.470210 0.474916 0.484315 0.492578 0.494945 0.503534 0.507506 0.514110 0.518978 0.524841 0.532201 0.543867 0.552329 0.556858 0.562916 0.576893 0.584478 0.590771 0.594724 0.609687 0.617574 0.624530 0.633190 0.636257 0.640425 0.650684 0.665143 0.675311 0.679455 0.691890 0.692985 0.705218 0.714416 0.722207 0.731375 0.731748 0.747145 0.756121 0.757955 0.759854 0.770702 0.773165 0.779285 0.792501 0.795166 0.804482 0.808057 0.816329 0.820434 0.827820 0.833773 0.836828 0.842633 0.856327 0.859461 0.863767 0.873504 0.876543 0.879902 0.889005 0.897687 0.916989 0.923859 0.928416 0.933793 0.944811 0.954860 0.968525 0.979488 0.985034 0.994038 1.004292 1.019239 1.024679 1.036408 1.037715 1.047627 1.064121 1.081823 1.087960 1.091993 1.099783 1.112129 1.119448 1.131137 1.140513 1.153313 1.168664 1.189576 1.204037 1.235777 1.276619 1.295492 1.320628 1.342714 1.400829 1.404317 1.414373 1.432751 1.446332 1.469840 1.478318 1.509663 1.528208 1.560197 1.568014 1.641168 1.668909 1.727826 1.745264 1.765399 1.778462 1.782406 4.564991 4.584928 4.614834 4.619013 4.640966 4.665522 4.694321 4.702300 4.721762 6.092571 6.129407 6.188514 22.311425 22.394729 22.410106 22.465210 22.490006 22.524881 22.533227 22.604808 22.610303 22.657740 31.409842 31.418040 31.459018 31.476640 31.510790 31.540392 41.360974 41.396157 41.435940 41.444758 41.454459 41.466811 41.472001 41.494961 41.502538 41.516965 41.540298 41.556669 41.570038 166.421695 166.470285 166.534577</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="378">106.133844 106.134151 106.134201 29.117418 29.117276 29.117038 29.118374 29.117637 29.117719 29.117989 29.118327 29.116354 29.116715 29.118299 29.119516 29.117331 22.043420 22.044117 22.045955 22.045215 22.046577 22.045152 15.959400 15.959197 15.953396 15.957473 15.958074 15.956808 15.957542 15.955263 15.956862 15.952401 15.611529 15.611731 15.611413 14.679105 14.679163 14.675004 14.679038 14.678470 14.676242 14.677183 14.679092 14.675705 2.137277 2.462976 2.110928 2.549016 2.381302 2.637678 2.483811 2.161761 2.598135 2.797664 2.419774 2.762675 2.831532 2.889955 2.742911 2.075337 2.100325 2.248888 2.130694 1.813906 1.895576 1.845907 1.884325 2.270453 1.714242 1.844555 1.859046 1.948926 1.830501 1.741435 2.118444 1.499727 1.501957 1.638514 1.912103 1.716547 1.561815 1.874553 1.801794 1.671876 1.798705 1.563485 1.736197 1.589769 2.050879 1.555372 1.926397 1.482827 1.775391 1.828390 1.685452 1.939237 1.699513 2.230638 1.905608 1.729391 2.240938 2.069578 1.748580 2.343972 2.280845 2.166901 2.264124 2.108384 2.169329 2.036198 2.012699 2.303648 2.175214 1.851032 2.347386 2.225333 2.053936 2.076911 2.231298 2.150592 2.258205 2.188028 2.258981 2.296472 2.316939 2.298063 2.273746 2.231704 2.273131 2.054700 1.927501 2.375858 1.816563 2.350562 3.484399 2.058027 2.156655 3.219752 2.017762 2.928840 2.625680 2.284038 2.561822 2.440569 2.662373 2.396125 1.571441 2.260576 1.968542 2.256237 1.860055 2.399905 2.154791 1.951984 2.036183 2.027843 2.334221 2.192897 1.688186 1.557264 2.350360 1.610677 1.897666 1.734285 1.973717 2.038068 2.311101 2.403288 2.188183 1.909540 1.978005 2.379543 2.125753 2.126697 1.912397 2.052986 2.023254 1.934308 2.159374 1.767475 2.112590 1.518982 1.812192 1.775965 2.026545 1.805444 1.674868 1.760721 1.771806 2.348382 1.613524 1.768464 1.694579 1.994188 2.152111 2.264300 1.977673 2.172728 1.757552 1.983884 2.301072 2.009379 2.343886 2.135416 2.425804 2.313006 2.306166 2.359220 2.335149 2.507511 2.449765 2.433494 2.282266 2.222692 2.356885 2.460594 2.423832 2.124670 2.331766 2.773154 2.710651 2.287633 2.652830 2.206250 2.233057 2.240021 2.269641 2.480077 2.736795 2.515616 2.609129 3.159968 2.412859 2.271835 2.208379 2.594218 2.430385 2.391918 2.519535 2.416266 2.477501 2.464415 2.485512 2.249783 2.407314 2.376137 2.420636 2.373603 2.315074 2.339892 2.478344 2.496418 2.517151 2.501219 2.586487 2.620787 2.611442 2.682559 2.701647 2.730339 2.829726 2.734557 2.656380 2.702392 2.796053 2.687113 2.797729 2.828055 2.807997 2.805140 2.836099 2.919313 2.686431 2.771880 2.749338 2.855452 2.694401 2.837774 2.908886 2.864956 3.019204 2.940428 2.793123 2.893455 2.863746 2.921323 2.967168 2.841603 2.922586 2.825198 2.790666 2.929374 2.862673 2.865467 2.841996 2.996394 2.867700 2.969199 2.950269 2.898665 3.091312 2.962638 3.005822 2.960279 3.047609 2.924452 3.226490 2.937826 3.225832 2.870253 3.136674 2.922304 3.413272 3.574284 4.386349 3.379809 3.597835 3.763412 3.937582 4.428512 4.391337 4.460359 4.125065 4.458376 4.883609 4.446574 4.587206 4.942176 4.987209 5.231398 5.272260 5.094580 5.124440 5.211934 11.464213 11.460658 11.471802 11.484375 11.474692 11.495953 11.516568 11.515162 11.505499 25.362368 25.396665 25.395990 57.402485 57.404606 57.412246 57.397062 57.409324 57.399514 57.400732 57.388488 57.377537 57.394794 80.072396 80.077299 80.074527 80.070994 80.072076 80.069706 105.857069 105.854139 105.851087 105.853202 105.850075 105.848998 105.851299 105.846554 105.843285 105.842958 105.843068 105.843690 105.842973 431.282566 431.334394 431.409386</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.708892306290D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT71062.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 02:18:38 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">P P P O O O O O O O O O O O O O N N N N N N 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</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">P P P O O O O O O O O O O O O O N N N N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">1.467611 1.490688 1.462963 -0.265349 -0.500121 -0.498735 -0.525951 -0.789470 -0.670528 -0.561596 -0.334108 -0.673227 -0.550491 -0.658899 -0.664460 -0.704110 -0.172715 -0.435020 -0.242641 -0.033409 -0.608151 -1.125044 -0.209237 -0.183539 -0.106046 -0.081294 -0.316041 0.408868 -0.147523 -0.041092 0.051542 0.164571 0.388853 0.298934 0.272449 0.271360 0.257882 0.308592 0.395309 0.380320 0.299041 0.389408 0.408453 0.326649 0.360520 0.435495 0.408045 0.421351 0.429891</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.47035710e+00 -3.27888905e+00 -1.01444864e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.7373 -8.3341 -0.2578</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.1373</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-196.7391 -208.1178 -208.5546</array>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H17N6O13P3)]</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="4.44641"
                        y3="-0.88734"
                        z3="0.3656"/>
                  <atom elementType="P"
                        id="a2"
                        x3="3.43658"
                        y3="1.69078"
                        z3="-1.22347"/>
                  <atom elementType="P"
                        id="a3"
                        x3="0.64375"
                        y3="2.3223"
                        z3="-0.13209"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.21751"
                        y3="-2.67267"
                        z3="1.77083"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.78945"
                        y3="-2.76769"
                        z3="-1.49039"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.00443"
                        y3="-4.5047"
                        z3="-0.72986"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.12848"
                        y3="-1.9790"
                        z3="0.28231"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.78344"
                        y3="0.70834"
                        z3="0.18575"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.66974"
                        y3="-0.80386"
                        z3="2.06941"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.66373"
                        y3="-1.27848"
                        z3="-0.55282"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.65694"
                        y3="3.43246"
                        z3="0.01143"/>
                  <atom elementType="O"
                        id="a12"
                        x3="4.72405"
                        y3="2.8338"
                        z3="-1.25479"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.22682"
                        y3="0.8322"
                        z3="-2.53528"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.52893"
                        y3="2.68549"
                        z3="1.52376"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.23929"
                        y3="3.50312"
                        z3="-0.95089"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.40838"
                        y3="0.77442"
                        z3="-0.49369"/>
                  <atom elementType="N"
                        id="a17"
                        x3="-1.78605"
                        y3="-0.91448"
                        z3="1.26744"/>
                  <atom elementType="N"
                        id="a18"
                        x3="-3.35053"
                        y3="-0.56704"
                        z3="-0.64658"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-1.61418"
                        y3="1.24584"
                        z3="1.95284"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-3.96338"
                        y3="1.75386"
                        z3="-0.98107"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-4.92563"
                        y3="0.07312"
                        z3="-2.29245"/>
                  <atom elementType="N"
                        id="a22"
                        x3="2.25791"
                        y3="2.76089"
                        z3="-0.58714"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.77871"
                        y3="-2.25829"
                        z3="-0.5707"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.49443"
                        y3="-3.13439"
                        z3="-0.50482"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.31026"
                        y3="-2.27824"
                        z3="0.90585"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.00681"
                        y3="-2.90348"
                        z3="0.93027"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.89759"
                        y3="-1.66033"
                        z3="1.06538"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.6247"
                        y3="-0.1612"
                        z3="0.45875"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.20025"
                        y3="-0.01635"
                        z3="2.16715"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.52286"
                        y3="1.1756"
                        z3="0.87378"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-3.05624"
                        y3="2.21223"
                        z3="-0.01112"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.07652"
                        y3="0.46053"
                        z3="-1.28361"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.52043"
                        y3="-1.22748"
                        z3="-0.87244"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.25263"
                        y3="-2.84652"
                        z3="-1.25397"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.14375"
                        y3="-2.9956"
                        z3="1.02242"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.51024"
                        y3="-3.79288"
                        z3="1.34192"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.16352"
                        y3="-1.50234"
                        z3="2.12487"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.41967"
                        y3="-0.75601"
                        z3="0.64105"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.62201"
                        y3="-3.75056"
                        z3="-1.56977"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.74569"
                        y3="-5.10672"
                        z3="-0.98037"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.48021"
                        y3="-0.33723"
                        z3="2.91229"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.13502"
                        y3="-1.4738"
                        z3="-1.10858"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.99361"
                        y3="0.07404"
                        z3="2.39651"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.1285"
                        y3="-0.90066"
                        z3="-2.50192"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.38407"
                        y3="0.8157"
                        z3="-2.81577"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.54343"
                        y3="3.74158"
                        z3="-0.50326"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.4403"
                        y3="2.61446"
                        z3="-1.90374"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.36864"
                        y3="2.30416"
                        z3="1.91956"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.20375"
                        y3="3.65009"
                        z3="-0.5986"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a40" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a9 a43" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="C 10 H 17 N 6 O 13 P 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">505.060683</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/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,13,15,17-18,20-21,23,25H,1,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,26,30,24,23,28,31,25,32,21,19,18,20,22,17,6,5,11,14,15,16,12,13,9,10,7,4,8,3,2,1/E:(20,21)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,19.1,22.1,24.1,26.1,30.4,31.4,32.4/rA:49P4P4P4OOOOOOO1O1OO1OOO1NNN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s1;s1;;s2;s2;s3;s3;s3;;;;;;s2s3;s5;s6s23;s4s17s23;s4s24;s7s26;s17s18;s17s19;s19s28;s11s20s30;s18s20s21;s23;s24;s25;s26;s27;s27;s5;s6;s29;s18;s9;s21;s21;s22;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32766.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=000036735-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">000036735</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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="49">1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000369 0.000098 0.070746 0.019367</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.357004e-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">4513.9939811163</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">378</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">872</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">378</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">134</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="4.446408"
                                 y3="-0.887337"
                                 z3="0.365601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
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                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
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                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a14 a48" order="S"/>
                           <bond atomRefs2="a15 a49" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
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                           <bond atomRefs2="a17 a28" order="S"/>
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                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
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                        <formula concise="C 10 H 17 N 6 O 13 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">505.060683</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,13,15,17-18,20-21,23,25H,1,11H2">
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                        </formula>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.604833 5.034019 5.214318 0.000000 6.554775 4.107422 1.686574 6.748974 6.482064 8.014575 6.551062 5.028433 7.195205 7.607090 2.603085 5.017478 4.653820 2.717091 0.000000 4.450333 3.246888 1.606888 4.171595 4.286077 5.299815 3.947464 3.443399 5.217243 5.642388 4.088577 4.842032 3.480666 2.781512 2.841536 0.000000 6.297423 6.345694 4.282445 2.409347 3.322655 4.481591 5.124090 5.901080 6.506351 7.677562 4.607805 7.924174 6.529960 4.287729 5.179638 3.281686 0.000000 7.868889 7.176037 4.956542 4.482568 2.826989 5.173764 6.695831 7.294719 8.470981 9.042778 4.112185 8.782626 6.984744 5.508140 5.132123 3.994041 2.496357 0.000000 6.618190 5.983060 3.256359 4.163958 5.291032 6.548698 5.973534 5.704886 6.610787 8.100517 3.104464 7.278977 6.614341 2.617171 3.926481 3.209118 2.272952 3.613651 0.000000 8.917058 7.404195 4.719054 6.418620 5.042801 7.414591 8.113254 7.903652 9.506741 10.102456 2.347236 8.758568 7.413768 5.227130 4.114562 4.506565 4.112979 2.423646 3.792707 0.000000 9.788913 8.584062 6.383098 6.798239 4.306874 6.906779 8.701113 9.077050 10.576677 10.816081 4.662614 10.090311 8.191314 7.151234 5.960407 5.672660 4.848209 2.366351 5.510305 2.338919 0.000000 4.359678 1.714440 1.733484 6.419603 6.911020 7.608369 4.896983 2.671622 5.057832 5.283679 4.996500 2.555952 2.907552 2.729649 2.630447 2.715796 5.770738 6.521759 4.872362 6.314563 7.857191 0.000000 5.482522 5.812915 4.816392 2.443241 1.458394 2.384318 4.008965 5.494208 6.226650 6.516545 6.020899 7.528462 5.427247 5.526092 5.799088 3.257681 2.489839 3.079019 4.398317 5.138860 5.059333 5.866306 0.000000 4.628712 5.696925 5.471445 2.428709 2.514345 1.472579 2.982064 5.104996 5.430579 5.492568 7.302128 7.353323 5.227096 6.163387 6.692823 3.909773 3.642728 4.625486 5.447267 6.632787 6.546818 6.153937 1.546861 0.000000 5.946903 6.543669 5.104945 1.448399 2.492225 3.059585 4.492299 5.948438 6.268015 7.194698 5.935118 8.198423 6.488551 5.329453 6.165926 3.772424 1.488948 3.082368 3.688864 5.182412 5.369263 6.352457 1.569440 2.445379 0.000000 4.026722 5.625794 5.345016 1.502923 3.700958 2.514894 2.403329 4.616185 4.372994 5.150439 7.376406 7.176952 5.558212 5.640674 6.792353 3.989072 3.445265 5.189589 5.013191 7.074375 7.378340 5.996069 2.420176 1.541207 2.400065 0.000000 2.753852 4.340193 4.343663 2.448695 4.620871 3.859710 1.493274 3.152899 3.070252 4.116820 6.913100 5.793898 4.576497 4.579247 5.940777 3.252142 3.763810 5.627509 4.643907 7.084881 7.799754 4.733693 3.193257 2.570451 3.270705 1.535303 0.000000 7.108904 6.557347 4.147240 3.718013 3.360155 5.214511 6.036114 6.472622 7.497740 8.424346 3.621530 8.118515 6.647657 4.379867 4.593963 3.313926 1.387351 1.383226 2.287619 2.744557 3.594204 5.785532 2.977458 4.415577 2.531708 4.574965 4.802755 0.000000 5.990738 5.992559 3.762458 2.859878 4.614617 5.476241 5.112981 5.411862 5.923389 7.490353 4.320106 7.411495 6.513970 3.271687 4.799196 3.208279 1.399746 3.583864 1.345506 4.547504 5.811583 5.220923 3.563683 4.442246 2.592132 3.838819 3.676024 2.229049 0.000000 7.285921 6.338674 3.514840 4.574769 4.655826 6.420636 6.499156 6.360905 7.555220 8.664750 2.419720 7.732923 6.693161 3.466364 3.736507 3.259306 2.250840 2.456282 1.412450 2.418662 4.124771 5.244352 4.113412 5.438800 3.660661 5.394499 5.255429 1.403434 2.200646 0.000000 8.126437 6.625589 3.703599 5.924190 5.347214 7.416296 7.476857 7.005830 8.550804 9.408313 1.284094 7.903539 6.910335 3.928517 3.238019 3.782035 3.608938 2.866149 2.621178 1.404923 3.643474 5.373364 5.048354 6.437188 4.904455 6.600386 6.379340 2.457677 3.627136 1.463608 0.000000 8.785042 7.613400 5.203186 5.834254 3.961677 6.450912 7.766307 7.999962 9.451907 9.921222 3.539026 9.115003 7.419140 5.834548 4.908403 4.564743 3.693880 1.410235 4.141792 1.333059 1.374347 6.775086 4.333103 5.867159 4.466188 6.485218 6.760603 2.351627 4.517531 2.753087 2.393467 0.000000 5.130097 4.929237 3.808459 3.027739 2.089149 3.322043 3.900359 4.836363 5.980951 6.192620 5.202005 6.644147 4.587941 4.706829 4.739595 2.239139 2.505755 2.914906 3.910978 4.555663 4.807680 4.869049 1.104688 2.191209 2.211390 2.896753 3.128785 2.708684 3.341867 3.582421 4.359337 3.957805 0.000000 4.081868 5.035641 5.324104 3.367631 3.052263 2.140614 2.575186 4.595085 5.185940 4.733727 7.504094 6.657085 4.367170 6.232390 6.529595 3.794996 4.395884 5.172428 5.937135 6.960220 6.911844 5.735703 2.222431 1.104062 3.399431 2.198762 2.683732 5.017771 5.072528 5.912614 6.760324 6.271941 2.431170 0.000000 6.950278 7.625368 6.114171 2.091610 2.547878 3.156351 5.420119 7.039227 7.233504 8.147796 6.527275 9.291618 7.493481 6.298360 7.053670 4.798436 2.125801 3.184296 4.374465 5.466474 5.305111 7.423103 2.223728 3.051512 1.105848 3.153257 4.256430 2.929650 3.328145 4.191021 5.387237 4.582372 3.058085 4.091398 0.000000 4.244579 6.353152 6.349726 2.103324 4.467768 2.658272 2.651721 5.173502 4.409751 5.211878 8.446368 7.809246 6.274605 6.554801 7.845352 5.044185 4.376789 6.163386 5.960200 8.131615 8.341168 6.872570 3.354456 2.208147 3.231022 1.101791 2.185016 5.573767 4.721231 6.416454 7.664523 7.496455 3.950734 2.774995 3.753590 0.000000 2.947002 4.798754 4.693765 2.676623 5.504290 4.671758 2.133868 3.357289 2.602322 4.412661 7.214958 6.064687 5.319553 4.535542 6.347317 3.888568 4.084097 6.241836 4.674727 7.601878 8.500049 5.053614 4.061316 3.516348 3.762333 2.174454 1.103719 5.244202 3.677622 5.540643 6.753249 7.376224 4.032738 3.748748 4.690185 2.507269 0.000000 3.042085 3.678476 3.267390 2.762300 4.346069 4.234962 2.131773 2.817630 3.550420 4.439634 5.878639 5.234491 3.984633 3.662863 4.840111 2.156979 3.270179 4.944545 3.864247 6.156940 7.039580 3.818341 2.925414 2.797452 3.136841 2.205831 1.107360 4.091936 3.120905 4.396454 5.410135 5.949150 2.505373 2.826521 4.226005 3.118010 1.819898 0.000000 6.983508 7.437568 6.639292 3.780753 1.000176 1.979771 5.397758 7.223742 7.843008 7.760626 7.427443 9.150158 6.741292 7.457827 7.410179 5.075024 4.014968 3.738289 6.113330 6.010588 5.104572 7.643185 1.983972 2.448085 2.897172 3.725377 4.868330 4.243086 5.299695 5.572199 6.327816 4.882594 2.840014 3.029942 2.749836 4.276766 5.747617 4.806954 0.000000 5.771491 7.314778 7.477990 3.797558 3.486844 0.987243 4.129728 6.663528 6.573726 6.247022 9.245487 8.885631 6.621518 8.187564 8.666049 5.910875 5.388616 6.123652 7.384286 8.321230 7.792058 8.021265 3.256556 2.044349 3.973037 2.927965 4.170079 6.155387 6.293286 7.320433 8.304287 7.371561 4.082061 2.332454 4.100836 2.775555 4.964304 4.691681 2.791520 0.000000 5.573133 6.046367 4.195783 2.612702 5.196618 5.555888 4.757613 5.167777 5.239295 7.116242 5.231026 7.382698 6.692205 3.476092 5.452567 3.691342 2.178062 4.577893 2.170837 5.627016 6.857070 5.416794 3.988831 4.522237 2.912435 3.567250 3.288703 3.263378 1.084734 3.258309 4.656390 5.583492 3.888222 5.163037 3.661406 4.285968 2.994465 2.990556 5.748332 6.277230 0.000000 7.745654 7.294771 5.444538 4.270850 1.905389 4.380172 6.435935 7.368992 8.453561 8.818443 5.055129 8.963353 6.915642 6.136237 5.760195 4.241260 2.788906 1.040237 4.368256 3.334702 2.645904 6.876641 2.541048 4.036706 2.834575 4.832765 5.485252 2.107101 4.074050 3.365078 3.846748 2.158399 2.636762 4.599665 2.799928 5.741212 6.207294 4.931690 2.772274 5.317371 4.950467 0.000000 2.312634 4.259392 5.510880 5.923820 8.318254 7.458616 3.487627 2.598905 0.991266 3.313144 8.688983 4.584853 5.293286 5.245452 7.095559 5.465169 6.943756 8.904839 6.725533 9.718922 10.971677 4.858536 6.896653 6.241341 6.891591 5.187491 3.790160 7.864406 6.198764 7.747870 8.669984 9.795915 6.540993 5.987542 7.890043 5.310286 3.250872 4.067395 8.609610 7.502561 5.513430 8.986437 0.000000 9.995089 9.039397 7.022997 6.746432 3.957058 6.517385 8.780241 9.446437 10.812589 10.973331 5.585828 10.610104 8.533192 7.814930 6.760427 6.123400 5.037884 2.591286 6.066535 3.273683 1.016506 8.463597 4.949090 6.371451 5.299971 7.309808 7.916357 3.947334 6.165504 4.742947 4.493161 2.108029 4.898611 6.786941 5.071337 8.198355 8.656954 7.264830 4.613708 7.383239 7.158053 2.498777 11.287245 0.000000 10.471855 9.005837 6.768057 7.739445 5.245821 7.854525 9.480087 9.646961 11.294561 11.469976 4.719930 10.425137 8.615475 7.569094 6.096619 6.240697 5.710680 3.279118 6.093991 2.502928 1.017571 8.194538 5.974872 7.449864 6.326050 8.289055 8.614904 4.392146 6.559432 4.682818 3.903227 2.045323 5.621932 7.739302 6.305338 9.276688 9.313932 7.791710 6.046178 8.718812 7.628085 3.635181 11.636760 1.763433 0.000000 5.079676 2.349936 2.400185 7.344166 7.881550 8.631273 5.803832 3.348567 5.639226 5.910983 5.234903 2.478704 3.613948 3.046688 2.828562 3.655477 6.599891 7.302296 5.435689 6.820395 8.511498 1.024844 6.858542 7.174767 7.285237 6.969428 5.662007 6.547261 5.938700 5.843607 5.825577 7.429533 5.849360 6.755202 8.347864 7.825614 5.877925 4.774998 8.638308 9.041672 6.119230 7.733777 5.278528 9.187140 8.760919 0.000000 4.289558 2.308861 5.121623 8.571287 9.022618 9.033771 5.587774 3.277873 5.297604 4.126728 8.360752 0.991093 2.911147 5.989521 5.827125 5.540232 8.644643 9.432982 8.155481 9.487942 10.679981 3.447094 8.012291 7.711539 8.797859 7.624633 6.296055 8.850414 8.221323 8.555515 8.714068 9.777212 7.166195 6.912387 9.876889 8.187409 6.626837 5.831084 9.513211 9.083422 8.182848 9.533216 5.014517 11.154079 11.010646 3.409343 0.000000 5.982070 4.973387 2.287905 4.981345 6.274565 7.315679 5.766800 4.774151 5.921790 7.438915 3.185954 6.024323 5.910973 1.052474 3.113477 2.961017 3.576864 4.870378 1.634777 4.651730 6.594294 3.659364 5.213975 6.016670 4.786717 5.476320 4.645706 3.647155 2.477423 2.647260 3.310460 5.235231 4.504525 6.263330 5.660682 6.406078 4.576398 3.767931 7.099714 8.035699 2.823986 5.576328 5.827063 7.244078 7.056443 4.051708 6.961156 0.000000 7.310419 5.075632 2.322476 6.823795 6.505868 8.244848 7.157582 5.843044 7.839253 8.453116 1.590986 6.019611 5.596537 2.904653 1.037253 3.298403 4.965528 4.732360 3.529682 3.370091 5.432888 3.574062 5.923720 6.994412 6.117178 7.083310 6.370846 4.202738 4.592616 3.167185 2.417496 4.346883 4.932809 6.976336 6.904814 8.156546 6.730772 5.275682 7.475808 8.979299 5.361765 5.499469 7.756679 6.303626 5.515863 3.749505 6.849768 2.974901 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H17N6O13P3</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="-4.000004"
                                 y3="0.860971"
                                 z3="0.188909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-2.848184"
                                 y3="-1.849339"
                                 z3="-1.043613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-0.077322"
                                 y3="-2.24097"
                                 z3="0.204912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.548045"
                                 y3="2.974532"
                                 z3="1.516421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.233159"
                                 y3="2.737061"
                                 z3="-1.680393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.356202"
                                 y3="4.484439"
                                 z3="-1.19327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.716903"
                                 y3="1.983245"
                                 z3="0.016426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.278332"
                                 y3="-0.718892"
                                 z3="0.224638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.282065"
                                 y3="0.973795"
                                 z3="1.882285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.195543"
                                 y3="1.093636"
                                 z3="-0.808542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.251027"
                                 y3="-3.201971"
                                 z3="0.587139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-4.095005"
                                 y3="-3.035142"
                                 z3="-0.977654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-2.619629"
                                 y3="-1.146751"
                                 z3="-2.442234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-0.010613"
                                 y3="-2.398774"
                                 z3="1.895345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="0.873541"
                                 y3="-3.47753"
                                 z3="-0.436423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="0.119468"
                                 y3="-0.739811"
                                 z3="-0.333495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a17"
                                 x3="2.191319"
                                 y3="1.228509"
                                 z3="1.279769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="3.83484"
                                 y3="0.713074"
                                 z3="-0.527153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="2.066539"
                                 y3="-0.839124"
                                 z3="2.215523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="4.536132"
                                 y3="-1.606679"
                                 z3="-0.558751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="5.488956"
                                 y3="-0.06028"
                                 z3="-2.032291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-1.658476"
                                 y3="-2.790825"
                                 z3="-0.245175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.207219"
                                 y3="2.304056"
                                 z3="-0.738657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.095865"
                                 y3="3.133599"
                                 z3="-0.819966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.683928"
                                 y3="2.520457"
                                 z3="0.740891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.651984"
                                 y3="3.057188"
                                 z3="0.615378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.505301"
                                 y3="1.806778"
                                 z3="0.871263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.083287"
                                 y3="0.415663"
                                 z3="0.595357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.603434"
                                 y3="0.423308"
                                 z3="2.262282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.010914"
                                 y3="-0.864693"
                                 z3="1.165514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.610149"
                                 y3="-1.979174"
                                 z3="0.42999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.617165"
                                 y3="-0.355549"
                                 z3="-1.01169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.994416"
                                 y3="1.235613"
                                 z3="-0.921636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.816423"
                                 y3="2.730015"
                                 z3="-1.55268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.488371"
                                 y3="3.277216"
                                 z3="0.796456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.199263"
                                 y3="3.970063"
                                 z3="0.900137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.804078"
                                 y3="1.766944"
                                 z3="1.933026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.982549"
                                 y3="0.876642"
                                 z3="0.574909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.036169"
                                 y3="3.696412"
                                 z3="-1.883355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.395069"
                                 y3="5.024049"
                                 z3="-1.538324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.846599"
                                 y3="0.803985"
                                 z3="2.939727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.606225"
                                 y3="1.549319"
                                 z3="-1.102063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.588251"
                                 y3="0.129887"
                                 z3="2.302616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.666845"
                                 y3="0.888309"
                                 z3="-2.351382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.990472"
                                 y3="-0.842533"
                                 z3="-2.447037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.914123"
                                 y3="-3.764386"
                                 z3="-0.052491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.794146"
                                 y3="-2.921961"
                                 z3="-1.670948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.85886"
                                 y3="-1.939564"
                                 z3="2.270638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.828941"
                                 y3="-3.545163"
                                 z3="-0.038264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a39" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a40" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a9 a43" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a47" order="S"/>
                           <bond atomRefs2="a14 a48" order="S"/>
                           <bond atomRefs2="a15 a49" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a34" order="S"/>
                           <bond atomRefs2="a25 a35" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a36" order="S"/>
                           <bond atomRefs2="a27 a38" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a41" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 17 N 6 O 13 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">505.060683</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,13,15,17-18,20-21,23,25H,1,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,29,26,30,24,23,28,31,25,32,21,19,18,20,22,17,6,5,11,14,15,16,12,13,9,10,7,4,8,3,2,1/E:(20,21)/CRV:2.3,4.3,7.3,8.3,10.3,12.2,14.2,19.1,22.1,24.1,26.1,30.4,31.4,32.4/rA:49P4P4P4OOOOOOO1O1OO1OOO1NNN2N2NNCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1s2;s1;s1;;s2;s2;s3;s3;s3;;;;;;s2s3;s5;s6s23;s4s17s23;s4s24;s7s26;s17s18;s17s19;s19s28;s11s20s30;s18s20s21;s23;s24;s25;s26;s27;s27;s5;s6;s29;s18;s9;s21;s21;s22;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1629011 0.0987326 0.0746708</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= 28441 NPrTT= 143565 LenC2= 22909 LenP2D= 66905.</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= 378 RedAO= T EigKep= 1.33D-03 NBF= 378</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378</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= 359 359 359 359 359 MxSgAt= 49 MxSgA2= 49.</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">-2717.98645514198</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2716.06939117122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.917063970757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2717.81391802411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.744526852883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.00931825634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.195400232233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.13869631218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129378055837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.23665579645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097959484276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.24972116047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013065364021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25565850065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005937340175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25603920571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000380705063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25620342170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164215986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25620950447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006082769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25664085659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000431352123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25664037852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000478065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25664043138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25664726308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006831699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25664772677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000463688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25664776561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25664776913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25664776971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25664776984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2719.25664776963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000207</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">-2719.25664777</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.708892216989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.543977487502e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.497632029146e+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=      452452 IEndB=      452452 NGot=   939524096 MDV=   939231547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939231547 LenY=   939088222</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=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</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= 939523224 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= 690000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 3.27D-14 1.00D-09 XBig12= 5.50D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 3.27D-14 1.00D-09 XBig12= 3.15D+02 3.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 3.27D-14 1.00D-09 XBig12= 1.37D+00 1.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 3.27D-14 1.00D-09 XBig12= 1.55D-03 2.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">140 vectors produced by pass 4 Test12= 3.27D-14 1.00D-09 XBig12= 5.54D-07 3.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 3.27D-14 1.00D-09 XBig12= 6.85D-11 5.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.27D-14 1.00D-09 XBig12= 1.52D-14 1.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 755 with 150 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 259.49 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">291.092 -5.047 275.207 -24.652 -8.629 212.158</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">453.169 -1.157 574.476 -64.387 -55.670 454.894</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">PT13571.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 03:15:31 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="134">-76.55040 -76.54658 -76.52482 -18.82449 -18.82360 -18.82197 -18.82052 -18.81770 -18.81737 -18.81377 -18.77420 -18.77332 -18.77069 -18.76740 -18.74711 -18.74698 -14.10482 -14.08971 -14.05508 -14.04289 -14.03989 -14.00881 -10.05673 -10.04090 -10.02228 -10.02037 -10.00432 -9.99953 -9.99903 -9.99827 -9.97690 -9.96184 -6.51810 -6.51410 -6.49255 -4.73490 -4.73423 -4.73385 -4.73101 -4.73033 -4.72963 -4.70904 -4.70879 -4.70851 -1.02100 -1.01450 -0.99724 -0.99048 -0.98667 -0.97030 -0.96651 -0.96161 -0.95952 -0.94697 -0.94313 -0.91120 -0.91100 -0.90073 -0.87980 -0.87730 -0.85662 -0.83874 -0.83488 -0.75919 -0.73785 -0.72647 -0.67274 -0.64442 -0.63599 -0.63286 -0.60986 -0.60276 -0.59534 -0.57545 -0.55921 -0.55673 -0.53915 -0.53221 -0.52574 -0.52276 -0.52015 -0.50529 -0.49481 -0.48936 -0.48447 -0.47742 -0.47557 -0.46174 -0.45511 -0.44841 -0.44063 -0.43829 -0.43079 -0.42943 -0.42542 -0.41927 -0.40673 -0.40136 -0.39575 -0.38579 -0.37793 -0.37407 -0.36316 -0.35696 -0.35538 -0.35066 -0.34622 -0.34384 -0.33943 -0.33484 -0.32648 -0.31958 -0.31353 -0.31127 -0.30419 -0.29214 -0.29005 -0.28497 -0.28076 -0.28017 -0.27685 -0.27395 -0.26731 -0.26606 -0.26302 -0.26279 -0.26237 -0.25428 -0.24847 -0.24488 -0.23707 -0.23572 -0.22319 -0.21720</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="244">-0.10120 -0.08626 -0.06048 -0.05929 -0.04559 -0.03161 -0.02683 -0.02167 -0.01009 -0.00524 0.01206 0.01501 0.02650 0.03545 0.03798 0.04155 0.04771 0.04910 0.05568 0.05876 0.06187 0.06544 0.06871 0.07268 0.08029 0.08586 0.08866 0.10257 0.10403 0.10948 0.11348 0.11927 0.12356 0.12835 0.13624 0.14366 0.14404 0.15097 0.15363 0.16533 0.17730 0.18318 0.18977 0.19466 0.20062 0.20389 0.21454 0.22059 0.22598 0.23213 0.23666 0.24590 0.25209 0.26165 0.27000 0.27771 0.28576 0.28807 0.30055 0.30874 0.31164 0.31965 0.32312 0.33301 0.33933 0.34129 0.34600 0.35477 0.35860 0.36008 0.36407 0.37307 0.37615 0.38515 0.38582 0.39060 0.40053 0.40740 0.41784 0.41953 0.42352 0.43088 0.43486 0.44292 0.44709 0.45595 0.46039 0.47025 0.47494 0.48431 0.49259 0.49494 0.50350 0.50751 0.51411 0.51896 0.52487 0.53221 0.54383 0.55234 0.55684 0.56294 0.57689 0.58448 0.59083 0.59474 0.60968 0.61757 0.62452 0.63320 0.63625 0.64042 0.65068 0.66515 0.67531 0.67945 0.69188 0.69301 0.70522 0.71442 0.72220 0.73139 0.73175 0.74715 0.75612 0.75793 0.75986 0.77070 0.77317 0.77931 0.79251 0.79517 0.80449 0.80808 0.81635 0.82044 0.82781 0.83378 0.83682 0.84264 0.85633 0.85950 0.86377 0.87351 0.87654 0.87991 0.88902 0.89767 0.91699 0.92386 0.92843 0.93377 0.94478 0.95487 0.96853 0.97948 0.98505 0.99404 1.00430 1.01922 1.02468 1.03642 1.03772 1.04762 1.06411 1.08182 1.08796 1.09199 1.09979 1.11215 1.11946 1.13115 1.14054 1.15330 1.16869 1.18960 1.20406 1.23577 1.27661 1.29549 1.32067 1.34269 1.40080 1.40432 1.41436 1.43276 1.44635 1.46981 1.47831 1.50966 1.52819 1.56020 1.56801 1.64118 1.66893 1.72784 1.74528 1.76543 1.77850 1.78242 4.56500 4.58491 4.61482 4.61902 4.64097 4.66550 4.69432 4.70229 4.72175 6.09257 6.12941 6.18852 22.31143 22.39473 22.41010 22.46521 22.49001 22.52489 22.53322 22.60480 22.61030 22.65775 31.40985 31.41802 31.45903 31.47665 31.51080 31.54040 41.36097 41.39616 41.43593 41.44477 41.45445 41.46681 41.47198 41.49494 41.50254 41.51698 41.54030 41.55667 41.57005 166.42169 166.47028 166.53457</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">P P P O O O O O O O O O O O O O N N N N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">1.467762 1.490996 1.463012 -0.265467 -0.500123 -0.498720 -0.526078 -0.789540 -0.670515 -0.561611 -0.334109 -0.673305 -0.550524 -0.658902 -0.664510 -0.704142 -0.172606 -0.435049 -0.242538 -0.033405 -0.608151 -1.125198 -0.209279 -0.183778 -0.105825 -0.081292 -0.315929 0.409084 -0.147518 -0.041312 0.051611 0.164448 0.388794 0.298984 0.272429 0.271403 0.257874 0.308566 0.395314 0.380336 0.298960 0.389409 0.408460 0.326645 0.360517 0.435527 0.408043 0.421341 0.429907</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">P P P O O O O O O O O O O O O O N N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">1.467762 1.490996 1.463012 -0.265467 -0.104809 -0.118384 -0.526078 -0.789540 -0.262055 -0.561611 -0.334109 -0.265262 -0.550524 -0.237561 -0.234603 -0.704142 -0.172606 -0.045640 -0.242538 -0.033405 0.079011 -0.689671 0.179515 0.115206 0.166604 0.190112 0.250511 0.409084 0.151442 -0.041312 0.051611 0.164448</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.36292308e+00 3.29561788e+00 -4.50643366e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.91092016e+02 -5.04742719e+00 2.75206885e+02 -2.46521510e+01 -8.62922994e+00 2.12157821e+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">-8.9829 -5.8224 -0.0011 -0.0004 0.0003 7.0457 20.9352 31.6549 38.4662</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="141">20.8388 31.6493 38.4362 56.4653 59.6608 70.2591 74.8334 77.4560 85.4668 90.6821 99.7593 113.2329 118.2451 136.9334 144.5170 149.5667 162.0540 176.2533 188.7553 201.0042 209.3234 215.0371 235.4081 239.2213 246.1654 251.3337 261.8368 268.2560 279.5257 283.1174 289.7204 296.7472 300.9212 310.2157 333.4807 342.8985 351.4614 353.4127 364.1711 367.5245 369.4199 379.6277 389.3485 402.0007 412.0532 420.7700 468.6191 478.4482 506.3300 522.9625 533.0696 545.5170 562.5023 586.7889 615.1509 621.8467 632.2308 654.2167 659.5272 676.1755 682.1756 694.0871 700.0439 709.1462 729.6557 740.5009 747.7070 760.4720 768.0857 792.5442 806.9206 818.4524 826.0482 836.7733 863.6806 873.0873 882.6677 909.4965 920.2287 943.6820 953.6019 971.1077 992.8194 1004.7695 1006.3667 1016.4249 1019.7331 1026.0948 1031.6496 1046.1812 1061.1500 1087.0891 1093.9522 1100.7298 1108.9228 1163.6430 1173.8218 1182.4421 1210.3339 1216.1276 1224.4065 1230.9153 1246.7961 1275.4556 1280.1873 1305.2846 1309.0670 1315.9018 1318.0038 1326.0709 1341.5619 1366.3314 1375.6767 1385.3209 1393.8458 1396.3903 1403.8175 1439.0772 1497.2428 1520.2963 1540.5444 1587.0915 1609.8049 1643.8708 2527.1059 2760.3503 2976.2433 3021.0037 3030.7470 3058.5824 3073.6365 3087.8368 3236.2493 3275.5667 3417.6142 3546.1146 3552.3480 3594.3532 3602.0066 3616.4813 3704.1178</array>
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</module>
