<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000165125</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Sep-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="O"
                        id="a1"
                        x3="2.1868"
                        y3="-0.5940"
                        z3="-1.0579"/>
                  <atom elementType="O" id="a2" x3="3.7632" y3="0.5552" z3="0.2223"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.2348"
                        y3="0.0093"
                        z3="0.1006"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.9741"
                        y3="2.2887"
                        z3="-1.0716"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.9041"
                        y3="-2.8425"
                        z3="-1.1140"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.7675"
                        y3="3.1175"
                        z3="-1.7623"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.7349"
                        y3="-2.0715"
                        z3="-0.8437"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.7016"
                        y3="1.8039"
                        z3="-0.1679"/>
                  <atom elementType="O"
                        id="a9"
                        x3="7.0984"
                        y3="-0.3400"
                        z3="1.4422"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.1393"
                        y3="-2.7118"
                        z3="0.4776"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.0330"
                        y3="2.4879"
                        z3="2.1581"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-7.9103"
                        y3="-1.6809"
                        z3="-0.4921"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-7.8407"
                        y3="-1.2948"
                        z3="1.6678"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-7.3663"
                        y3="-1.1643"
                        z3="0.5136"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1197"
                        y3="0.1381"
                        z3="-0.4608"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.8651"
                        y3="1.4104"
                        z3="-1.2692"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.1341"
                        y3="-0.7387"
                        z3="-0.4188"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.2870"
                        y3="-0.7333"
                        z3="-0.1593"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.3842"
                        y3="-1.5194"
                        z3="-0.8768"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.4204"
                        y3="2.1043"
                        z3="-0.8188"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.6604"
                        y3="-1.5854"
                        z3="-0.0377"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.0502"
                        y3="-0.2031"
                        z3="0.4864"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.8523"
                        y3="0.4860"
                        z3="1.1441"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.5832"
                        y3="1.1162"
                        z3="-0.7277"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.0586"
                        y3="-1.9569"
                        z3="0.4788"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.1855"
                        y3="1.9123"
                        z3="1.5704"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.8472"
                        y3="1.0754"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.4628"
                        y3="0.4933"
                        z3="-1.1043"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.3875"
                        y3="0.9209"
                        z3="1.2722"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.6303"
                        y3="-0.2506"
                        z3="-0.9336"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.5549"
                        y3="0.1768"
                        z3="1.4431"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.1764"
                        y3="-0.4089"
                        z3="0.3401"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.3590"
                        y3="0.4346"
                        z3="0.5716"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.8352"
                        y3="1.1906"
                        z3="-2.3429"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.3967"
                        y3="-1.0957"
                        z3="-1.4241"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.9417"
                        y3="-1.2810"
                        z3="0.7280"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.5970"
                        y3="-1.0787"
                        z3="-1.8581"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.2634"
                        y3="2.6044"
                        z3="0.1451"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.5436"
                        y3="-2.3000"
                        z3="0.7864"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.4379"
                        y3="0.4041"
                        z3="-0.3409"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.5201"
                        y3="-0.0652"
                        z3="2.0345"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.8410"
                        y3="0.7647"
                        z3="-1.7356"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.8660"
                        y3="-2.6016"
                        z3="0.1210"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.2693"
                        y3="-1.6652"
                        z3="1.5130"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.4662"
                        y3="2.5312"
                        z3="0.7118"/>
                  <atom elementType="H"
                        id="a46"
                        x3="5.9961"
                        y3="1.9377"
                        z3="2.3042"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.9887"
                        y3="2.5489"
                        z3="-0.1353"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.7047"
                        y3="-3.2498"
                        z3="-0.2538"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.5953"
                        y3="3.5275"
                        z3="-1.4579"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.5319"
                        y3="-2.0887"
                        z3="-0.2866"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.7613"
                        y3="-0.8713"
                        z3="2.1836"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.8541"
                        y3="-2.1304"
                        z3="0.7891"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.3121"
                        y3="2.4346"
                        z3="1.5086"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.0622"
                        y3="0.6207"
                        z3="-2.1057"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-3.9059"
                        y3="1.3748"
                        z3="2.1338"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.0893"
                        y3="-0.6889"
                        z3="-1.8161"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.9517"
                        y3="0.0748"
                        z3="2.4499"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <formula concise="C 18 H 25 N 1 O 13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.1914999999998</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/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,23,17,22,21,16,19,20,15,24,18,14,11,10,9,7,4,5,6,12,13,8,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s3s15;s1s2;s5s18;s6s16;s7s19;s9s21;s2s22;s3s8s20;s10s17;s11s23;s8;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s7;s9;s10;s11;s28;s29;s30;s31;/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-29148.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=000165125.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">000165125</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">15 18 18 23 17 24 16 47 19 48 20 49 21 50 24 27 22 51 25 52 26 53 14 14 32 16 17 33 20 34 25 35 19 36 21 37 24 38 22 39 23 40 26 41 42 43 44 45 46 28 29 30 54 31 55 32 56 32 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4252 1.4273 1.4257 1.4285 1.4286 1.4257 1.4284 0.9719 1.4274 0.9724 1.4273 0.9726 1.4285 0.9726 1.4273 1.3679 1.4251 0.9724 1.4159 0.9726 1.416 0.9718 1.2547 1.2547 1.4201 1.5288 1.5305 1.1005 1.5287 1.0964 1.5254 1.0987 1.5286 1.0984 1.5288 1.0966 1.5286 1.0972 1.5288 1.097 1.5305 1.097 1.5255 1.0986 1.0981 1.0934 1.095 1.095 1.0937 1.3914 1.3913 1.3948 1.0861 1.3949 1.0864 1.3948 1.087 1.395 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">15 18 17 16 19 20 21 24 22 25 26 12 12 13 1 1 1 16 16 17 4 4 4 15 15 20 3 3 3 15 15 25 1 1 1 2 2 19 5 5 5 18 18 21 6 6 6 16 16 24 7 7 7 19 19 22 9 9 9 21 21 23 2 2 2 22 22 26 3 3 3 8 8 20 10 10 10 17 17 43 11 11 11 23 23 45 8 8 28 27 27 30 27 27 31 28 28 32 29 29 32 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 5 6 7 8 9 10 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 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 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">18 23 24 47 48 49 50 27 51 52 53 13 32 32 16 17 33 17 33 33 15 20 34 20 34 34 15 25 35 25 35 35 2 19 36 19 36 36 18 21 37 21 37 37 16 24 38 24 38 38 19 22 39 22 39 39 21 23 40 23 40 40 22 26 41 26 41 41 8 20 42 20 42 42 17 43 44 43 44 44 23 45 46 45 46 46 28 29 29 30 54 54 31 55 55 32 56 56 32 57 57 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">111.3152 112.5561 112.5547 108.0323 108.0729 107.4171 107.4118 116.5909 107.9901 107.6251 107.7038 122.0456 118.9724 118.982 109.3089 109.3039 111.6312 110.7844 107.9431 107.8629 108.0159 109.452 106.2554 111.2244 110.8275 110.892 109.9499 107.5503 108.5822 111.7256 110.9064 108.0068 109.7405 107.9357 108.3555 110.5277 109.8422 110.3888 108.2565 109.389 106.8039 111.3317 110.6502 110.2752 109.3876 108.2557 106.9756 111.3348 110.2065 110.5554 109.4467 108.0183 106.397 111.2209 110.5832 111.0134 109.3043 109.3123 107.3983 110.7841 109.3921 110.5778 109.9522 107.5514 108.4667 111.7223 111.042 107.9782 109.7367 110.5229 110.0043 107.9377 109.2845 109.3164 108.5665 108.0644 107.7952 111.8147 111.5507 108.9076 108.5592 107.7182 108.3811 111.4278 111.7831 108.8424 119.7575 119.7524 120.49 119.7601 121.2743 118.9562 119.7566 120.4614 119.7819 119.9985 117.9775 122.0235 119.9982 117.9731 122.0286 119.9994 120.004 119.9965</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="162">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">18 18 18 15 15 15 23 23 23 18 18 18 24 24 24 17 17 17 47 47 47 48 48 48 49 49 49 50 50 50 27 27 27 24 24 51 51 51 52 52 52 53 53 53 12 12 13 13 1 1 1 17 17 17 33 33 33 1 1 1 16 16 16 33 33 33 4 4 4 15 15 15 34 34 34 3 3 3 15 15 15 35 35 35 1 1 1 2 2 2 36 36 36 5 5 5 18 18 18 37 37 37 6 6 6 16 16 16 38 38 38 7 7 7 19 19 19 39 39 39 9 9 9 21 21 21 40 40 40 2 2 2 22 22 22 41 41 41 8 8 29 29 8 8 28 28 27 27 54 54 27 27 55 55 28 28 56 56 29 29 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">15 15 15 18 18 18 18 18 18 23 23 23 17 17 17 24 24 24 16 16 16 19 19 19 20 20 20 21 21 21 24 24 24 27 27 22 22 22 25 25 25 26 26 26 32 32 32 32 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="162">16 17 33 2 19 36 1 19 36 22 26 41 15 25 35 8 20 42 15 20 34 18 21 37 16 24 38 19 22 39 3 20 42 28 29 21 23 40 17 43 44 23 45 46 30 31 30 31 4 20 34 4 20 34 4 20 34 3 25 35 3 25 35 3 25 35 6 24 38 6 24 38 6 24 38 10 43 44 10 43 44 10 43 44 5 21 37 5 21 37 5 21 37 7 22 39 7 22 39 7 22 39 3 8 42 3 8 42 3 8 42 9 23 40 9 23 40 9 23 40 2 26 41 2 26 41 2 26 41 11 45 46 11 45 46 11 45 46 30 54 30 54 31 55 31 55 32 56 32 56 32 57 32 57 14 31 14 31 14 30 14 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="162">118.7072 -119.885 -0.6404 -59.193 -179.7062 60.7421 178.9017 -62.1692 59.8772 63.1991 -174.9449 -58.3984 63.2008 -174.9412 -58.3016 178.904 -62.1698 58.638 -64.811 56.427 176.2235 -60.5275 60.9507 -179.7064 178.9444 57.4637 -61.697 179.1548 57.9228 -61.3376 -59.1958 -179.7021 61.5066 -59.9983 119.939 -61.8765 59.5333 179.54 -58.0437 -179.5026 62.9386 -56.6201 64.1655 -178.2251 0.0027 179.8916 179.9778 -0.1333 -69.8088 170.0605 46.2091 169.6839 49.5531 -74.2983 51.7942 -68.3366 167.812 -176.3948 64.2673 -56.2919 -55.8845 -175.2223 64.2184 62.0541 -57.2837 -177.8429 72.5462 -167.8517 -44.7982 -168.1768 -48.5747 74.4788 -44.3621 75.24 -161.7065 58.786 177.9156 -59.8523 179.5324 -61.338 60.8941 -58.2299 60.8997 -176.8682 -65.8334 173.8943 50.8875 174.148 53.8756 -69.1311 52.4233 -67.849 169.1442 72.5503 -168.1754 -44.346 -167.8476 -48.5733 75.2561 -44.6263 74.648 -161.5227 174.148 -65.8396 52.9313 53.876 173.8884 -67.3407 -68.9775 51.0348 169.8057 -69.8083 169.677 47.5258 170.068 49.5534 -72.5979 46.4836 -74.031 163.8177 -176.3951 64.2663 -56.3478 -55.8852 -175.2238 64.1621 65.5706 -53.768 -174.3821 58.7878 -59.6779 178.2853 179.5358 61.0701 -60.9667 -58.0783 -176.544 61.4192 179.941 -1.1876 0.0042 178.8756 -179.9294 0.0026 0.0074 179.9394 -0.0086 179.7435 -178.9062 0.8459 -0.0147 -179.9997 -179.9471 0.0678 179.8902 0.0013 0.1485 -179.7404 -179.8785 0.0104 0.1059 179.9948</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="162">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">335</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 29403 NPrTT= 151173 LenC2= 21915 LenP2D= 65566.</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= 370 RedAO= T EigKep= 4.73D-04 NBF= 370</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</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 48 out of a maximum of 335</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="325">2.81235 2.68169 2.82249 2.80478 2.81182 2.76796 2.75054 1.90734 2.75927 1.87433 2.75966 1.87190 2.76450 1.87548 2.73543 2.65552 2.78935 1.87737 2.76404 1.87513 2.76139 1.87694 2.44342 2.44380 2.79082 2.93662 2.90557 2.09977 2.90541 2.10279 2.89511 2.10080 2.89563 2.10625 2.91621 2.09580 2.91639 2.09619 2.91723 2.11152 2.91716 2.08542 2.89692 2.10747 2.10567 2.08029 2.10026 2.09755 2.08295 2.68102 2.67817 2.65846 2.06451 2.65092 2.06635 2.66824 2.06574 2.67379 2.06505 2.02627 1.99327 1.92804 1.86213 1.87836 1.89372 1.88816 2.07910 1.90820 1.87638 1.93321 2.16303 2.06089 2.05926 1.91024 1.85781 1.91301 1.96493 1.89931 1.91795 1.92847 1.88602 1.93378 1.94819 1.87722 1.89028 1.87537 1.84544 1.90959 1.99388 1.92373 1.91265 1.86658 1.92132 1.95438 1.88505 1.89166 1.94172 1.86940 1.92424 1.94949 1.91514 1.90289 1.90229 1.87325 1.90480 1.95716 1.93203 1.90843 1.88863 1.84155 1.94766 1.91840 1.98754 1.88225 1.88505 1.91225 1.97543 1.81367 1.91254 1.92300 1.92493 1.85354 1.85770 1.90193 2.02433 1.92988 1.89199 1.88026 1.95308 1.92189 1.85210 1.92757 1.92731 1.93197 1.85766 1.94213 1.91627 1.90861 1.90651 1.94733 1.95940 1.84245 1.90735 1.90699 1.89834 2.16801 2.00420 2.11097 2.08055 2.11275 2.08960 2.09193 2.07493 2.11631 2.08415 2.11679 2.08220 2.07547 2.12305 2.08466 2.08063 2.07940 2.12314 1.73450 -2.42066 -0.34725 -1.40381 2.83567 0.66595 3.08917 -1.12654 0.97905 1.14457 -2.97171 -0.93472 1.12146 -3.02557 -0.96710 3.13604 -1.11777 1.03284 0.87273 3.00882 -1.20606 -3.07867 -0.99574 1.12208 -2.89912 1.28949 -0.80292 2.99263 0.82545 -1.26547 -1.29254 2.89618 0.80708 0.12231 -3.02033 -1.20778 0.93238 3.02072 -1.05204 -3.13361 1.07416 -1.23395 0.91396 2.97962 -0.00763 3.13846 3.13506 -0.00203 -1.24743 2.93652 0.86533 2.97340 0.87417 -1.19703 0.84276 -1.25648 2.95551 -3.09685 1.14504 -1.01732 -1.00390 -3.04520 1.07562 1.11617 -0.92513 -3.08749 1.27318 -2.93285 -0.85375 -2.88605 -0.80890 1.27021 -0.82266 1.25449 -2.94959 1.04680 3.09268 -1.09896 3.10527 -1.13204 0.95950 -1.00962 1.03626 3.12780 -1.22520 2.96920 0.88699 3.02581 0.93703 -1.14519 0.95181 -1.13697 3.06400 1.18081 -2.96050 -0.86883 -3.04745 -0.90558 1.18609 -0.96487 1.17700 -3.01451 2.99871 -1.23810 0.85118 0.94073 2.98711 -1.20680 -1.15029 0.89609 2.98536 -1.08453 3.02154 0.90054 3.11603 0.93892 -1.18208 1.02594 -1.15117 3.01101 -3.13306 1.09068 -1.07220 -0.99306 -3.05251 1.06779 1.12678 -0.93267 -3.09555 1.31108 -0.86621 -2.94145 -2.91495 1.19094 -0.88430 -0.73254 -2.90984 1.29811 -3.12331 0.04412 0.01939 -3.09636 3.12905 -0.00925 -0.01356 3.13133 -0.01104 3.13999 3.10505 -0.02710 -0.00056 -3.13817 3.13765 0.00004 -3.13993 -0.00296 -0.00759 3.12939 -3.13736 0.00884 0.00034 -3.13664</array>
                     </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">0.000041 0.000006 0.004422 0.000934</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">-5.623937e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">15 18 18 23 17 24 16 47 19 48 20 49 21 50 24 27 22 51 25 52 26 53 14 14 32 16 17 33 20 34 25 35 19 36 21 37 24 38 22 39 23 40 26 41 42 43 44 45 46 28 29 30 54 31 55 32 56 32 57</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4883 1.4191 1.4935 1.4842 1.488 1.4647 1.4555 1.0093 1.4601 0.9918 1.4604 0.9906 1.4629 0.9925 1.4475 1.4053 1.4761 0.9935 1.4627 0.9923 1.4613 0.9932 1.293 1.2932 1.4769 1.554 1.5375 1.1111 1.5375 1.1128 1.532 1.1117 1.5323 1.1146 1.5432 1.109 1.5433 1.1093 1.5437 1.1174 1.5437 1.1036 1.533 1.1152 1.1143 1.1008 1.1114 1.11 1.1022 1.4187 1.4172 1.4068 1.0925 1.4028 1.0935 1.412 1.0931 1.4149 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="104">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">15 18 17 16 19 20 21 24 22 25 26 12 12 13 1 1 1 16 16 17 4 4 4 15 15 20 3 3 3 15 15 25 1 1 1 2 2 19 5 5 5 18 18 21 6 6 6 16 16 24 7 7 7 19 19 22 9 9 9 21 21 23 2 2 2 22 22 26 3 3 3 8 8 20 10 10 10 17 17 43 11 11 11 23 23 45 8 8 28 27 27 30 27 27 31 28 28 32 29 29 32 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 5 6 7 8 9 10 11 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 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 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">18 23 24 47 48 49 50 27 51 52 53 13 32 32 16 17 33 17 33 33 15 20 34 20 34 34 15 25 35 25 35 35 2 19 36 19 36 36 18 21 37 21 37 37 16 24 38 24 38 38 19 22 39 22 39 39 21 23 40 23 40 40 22 26 41 26 41 41 8 20 42 20 42 42 17 43 44 43 44 44 23 45 46 45 46 46 28 29 29 30 54 54 31 55 55 32 56 56 32 57 57 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">116.1005 114.2097 110.4678 106.6945 107.6216 108.4973 108.184 119.1251 109.3311 107.5079 110.7672 123.9335 118.0802 117.9863 109.4503 106.4392 109.6057 112.5865 108.8233 109.8904 110.4887 108.0619 110.8007 111.6192 107.5604 108.3057 107.4534 105.7344 109.4114 114.2389 110.2225 109.5875 106.9495 110.0753 111.9748 108.01 108.3878 111.254 107.1086 110.2506 111.6974 109.7297 109.0253 108.9954 107.3303 109.1392 112.1358 110.6956 109.3441 108.2107 105.5142 111.5945 109.9165 113.8751 107.8446 108.0055 109.5628 113.1788 103.9152 109.5839 110.1814 110.2911 106.2058 106.439 108.9735 115.98 110.5744 108.4019 107.7299 111.9016 110.1141 106.1173 110.4433 110.4303 110.6933 106.4384 111.2743 109.794 109.3541 109.236 111.5745 112.2671 105.5622 109.2822 109.2618 108.7683 124.2183 114.8306 120.9511 119.2057 121.0522 119.7256 119.8583 118.8848 121.2566 119.4126 121.2838 119.3014 118.9148 121.6417 119.443 119.2106 119.1402 121.6486</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="161">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">18 18 18 15 15 15 23 23 23 18 18 18 24 24 24 17 17 17 47 47 47 48 48 48 49 49 49 50 50 50 27 27 27 24 24 51 51 51 52 52 52 53 53 53 12 12 13 13 1 1 1 17 17 17 33 33 33 1 1 1 16 16 16 33 33 33 4 4 4 15 15 15 34 34 34 3 3 3 15 15 15 35 35 35 1 1 1 2 2 2 36 36 36 5 5 5 18 18 18 37 37 37 6 6 6 16 16 16 38 38 38 7 7 7 19 19 19 39 39 39 9 9 9 21 21 21 40 40 40 2 2 2 22 22 22 41 41 41 8 8 29 29 8 8 28 28 27 27 54 54 27 27 55 55 28 28 56 56 29 29 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">15 15 15 18 18 18 18 18 18 23 23 23 17 17 17 24 24 24 16 16 16 19 19 19 20 20 20 21 21 21 24 24 24 27 27 22 22 22 25 25 25 26 26 26 32 32 32 32 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="161">16 17 33 2 19 36 1 19 36 22 26 41 15 25 35 8 20 42 15 20 34 18 21 37 16 24 38 19 22 39 3 20 42 28 29 21 23 40 17 43 44 23 45 46 30 31 30 31 4 20 34 4 20 34 4 20 34 3 25 35 3 25 35 3 25 35 6 24 38 6 24 38 6 24 38 10 43 44 10 43 44 10 43 44 5 21 37 5 21 37 5 21 37 7 22 39 7 22 39 7 22 39 3 8 42 3 8 42 3 8 42 9 23 40 9 23 40 9 23 40 2 26 41 2 26 41 2 26 41 11 45 46 11 45 46 11 45 46 30 54 30 54 31 55 31 55 32 56 32 56 32 57 32 57 14 31 14 31 14 30 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="161">99.3641 -138.7059 -19.9124 -80.4662 162.436 38.1269 177.0138 -64.5348 56.1132 65.5617 -170.2871 -53.5762 64.2468 -173.3626 -55.4214 179.6813 -64.0454 59.177 50.0181 172.4 -69.0918 -176.3851 -57.0417 64.3032 -166.1575 73.8315 -46.0556 171.4545 47.2857 -72.5162 -74.0543 165.9443 46.2426 7.0229 -173.0407 -69.2033 53.4194 173.071 -60.2683 -179.5346 61.5511 -70.7675 52.2995 170.6543 -0.4357 179.8224 179.625 -0.117 -71.48 168.2474 49.5761 170.3585 50.0858 -68.5855 48.2782 -71.9944 169.3343 -177.4307 65.6133 -58.2811 -57.5126 -174.4686 61.637 63.9625 -52.9935 -176.8879 72.9446 -168.0407 -48.9181 -165.3691 -46.3544 72.7682 -47.143 71.8717 -169.0057 59.9742 177.1964 -62.9663 177.9163 -64.8614 54.9758 -57.8492 59.373 179.2103 -70.1966 170.1252 50.8216 173.3676 53.6894 -65.6142 54.5277 -65.1505 175.546 67.6501 -169.628 -49.7862 -174.6116 -51.8897 67.9521 -55.2897 67.4322 -172.726 171.8271 -70.9265 48.7837 53.9117 171.1581 -69.1318 -65.893 51.3533 171.0635 -62.1433 173.1215 51.5928 178.5304 53.7951 -67.7335 58.7794 -65.9558 172.5155 -179.4996 62.5012 -61.4168 -56.8886 -174.8878 61.1941 64.574 -53.4252 -177.3432 75.1424 -49.6094 -168.5124 -166.9872 68.261 -50.642 -41.9495 -166.7013 74.3957 -178.9552 2.5278 1.112 -177.4049 179.2836 -0.5295 -0.7777 179.4092 -0.6334 179.9089 177.9036 -1.5542 -0.0321 -179.8044 179.7764 0.0041 -179.9045 -0.1693 -0.4359 179.2993 -179.7578 0.5068 0.0195</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.1868"
                                 y3="-0.5940"
                                 z3="-1.0579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.7632" y3="0.5552" z3="0.2223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.2348"
                                 y3="0.0093"
                                 z3="0.1006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.9741"
                                 y3="2.2887"
                                 z3="-1.0716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.9041"
                                 y3="-2.8425"
                                 z3="-1.1140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.7675"
                                 y3="3.1175"
                                 z3="-1.7623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.7349"
                                 y3="-2.0715"
                                 z3="-0.8437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.7016"
                                 y3="1.8039"
                                 z3="-0.1679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="7.0984"
                                 y3="-0.3400"
                                 z3="1.4422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.1393"
                                 y3="-2.7118"
                                 z3="0.4776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="4.0330"
                                 y3="2.4879"
                                 z3="2.1581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-7.9103"
                                 y3="-1.6809"
                                 z3="-0.4921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-7.8407"
                                 y3="-1.2948"
                                 z3="1.6678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-7.3663"
                                 y3="-1.1643"
                                 z3="0.5136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.1197"
                                 y3="0.1381"
                                 z3="-0.4608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.8651"
                                 y3="1.4104"
                                 z3="-1.2692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.1341"
                                 y3="-0.7387"
                                 z3="-0.4188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.2870"
                                 y3="-0.7333"
                                 z3="-0.1593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.3842"
                                 y3="-1.5194"
                                 z3="-0.8768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.4204"
                                 y3="2.1043"
                                 z3="-0.8188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.6604"
                                 y3="-1.5854"
                                 z3="-0.0377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.0502"
                                 y3="-0.2031"
                                 z3="0.4864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.8523"
                                 y3="0.4860"
                                 z3="1.1441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.5832"
                                 y3="1.1162"
                                 z3="-0.7277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.0586"
                                 y3="-1.9569"
                                 z3="0.4788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.1855"
                                 y3="1.9123"
                                 z3="1.5704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.8472"
                                 y3="1.0754"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.4628"
                                 y3="0.4933"
                                 z3="-1.1043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.3875"
                                 y3="0.9209"
                                 z3="1.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.6303"
                                 y3="-0.2506"
                                 z3="-0.9336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.5549"
                                 y3="0.1768"
                                 z3="1.4431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.1764"
                                 y3="-0.4089"
                                 z3="0.3401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.3590"
                                 y3="0.4346"
                                 z3="0.5716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.8352"
                                 y3="1.1906"
                                 z3="-2.3429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.3967"
                                 y3="-1.0957"
                                 z3="-1.4241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.9417"
                                 y3="-1.2810"
                                 z3="0.7280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.5970"
                                 y3="-1.0787"
                                 z3="-1.8581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.2634"
                                 y3="2.6044"
                                 z3="0.1451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.5436"
                                 y3="-2.3000"
                                 z3="0.7864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.4379"
                                 y3="0.4041"
                                 z3="-0.3409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.5201"
                                 y3="-0.0652"
                                 z3="2.0345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.8410"
                                 y3="0.7647"
                                 z3="-1.7356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.8660"
                                 y3="-2.6016"
                                 z3="0.1210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.2693"
                                 y3="-1.6652"
                                 z3="1.5130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.4662"
                                 y3="2.5312"
                                 z3="0.7118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.9961"
                                 y3="1.9377"
                                 z3="2.3042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.9887"
                                 y3="2.5489"
                                 z3="-0.1353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.7047"
                                 y3="-3.2498"
                                 z3="-0.2538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.5953"
                                 y3="3.5275"
                                 z3="-1.4579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.5319"
                                 y3="-2.0887"
                                 z3="-0.2866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.7613"
                                 y3="-0.8713"
                                 z3="2.1836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.8541"
                                 y3="-2.1304"
                                 z3="0.7891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.3121"
                                 y3="2.4346"
                                 z3="1.5086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.0622"
                                 y3="0.6207"
                                 z3="-2.1057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-3.9059"
                                 y3="1.3748"
                                 z3="2.1338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.0893"
                                 y3="-0.6889"
                                 z3="-1.8161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.9517"
                                 y3="0.0748"
                                 z3="2.4499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a47" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 25 N 1 O 13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.1914999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,23,17,22,21,16,19,20,15,24,18,14,11,10,9,7,4,5,6,12,13,8,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s3s15;s1s2;s5s18;s6s16;s7s19;s9s21;s2s22;s3s8s20;s10s17;s11s23;s8;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s7;s9;s10;s11;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2989942 0.0507416 0.0475262</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dataType="xsd:double"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 y3="-1.524262"
                                 z3="0.07733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.32506"
                                 y3="-0.068392"
                                 z3="0.097855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.277604"
                                 y3="0.839676"
                                 z3="0.777019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.661024"
                                 y3="0.882597"
                                 z3="-0.150733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.041318"
                                 y3="-2.445873"
                                 z3="0.308313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.584259"
                                 y3="2.341677"
                                 z3="0.768118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.093721"
                                 y3="0.84466"
                                 z3="0.21096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.286746"
                                 y3="-0.286855"
                                 z3="-0.622824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.196024"
                                 y3="1.511074"
                                 z3="0.802006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.595346"
                                 y3="-0.734108"
                                 z3="-0.880934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.500724"
                                 y3="1.061106"
                                 z3="0.550709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.687545"
                                 y3="-0.057491"
                                 z3="-0.295338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.227761"
                                 y3="-0.128665"
                                 z3="1.191959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.828108"
                                 y3="1.369638"
                                 z3="-1.46781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.317701"
                                 y3="-1.053882"
                                 z3="-1.338163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.277847"
                                 y3="-0.953656"
                                 z3="1.177668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.479481"
                                 y3="-1.457571"
                                 z3="-1.638776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.49132"
                                 y3="2.082307"
                                 z3="1.218437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.753767"
                                 y3="-1.884793"
                                 z3="1.133315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.524164"
                                 y3="0.27965"
                                 z3="-0.930278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.108149"
                                 y3="0.521206"
                                 z3="1.832277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.845867"
                                 y3="0.794087"
                                 z3="-1.245996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.802939"
                                 y3="-2.961945"
                                 z3="-0.174126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.132111"
                                 y3="-2.406681"
                                 z3="1.405401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.517949"
                                 y3="2.723152"
                                 z3="-0.272126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.608242"
                                 y3="2.505949"
                                 z3="1.141493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.746451"
                                 y3="1.769706"
                                 z3="-0.039146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="4.562158"
                                 y3="-3.673257"
                                 z3="-0.687322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.544866"
                                 y3="3.608772"
                                 z3="-0.183713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="7.63015"
                                 y3="-2.218889"
                                 z3="-0.41638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.542814"
                                 y3="-0.211985"
                                 z3="1.720535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.012294"
                                 y3="-2.765723"
                                 z3="0.409518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.781525"
                                 y3="3.103333"
                                 z3="1.334771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.43639"
                                 y3="-0.827142"
                                 z3="-1.045338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.007759"
                                 y3="2.373899"
                                 z3="1.446794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.783273"
                                 y3="-1.601253"
                                 z3="-1.519447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.371731"
                                 y3="1.554876"
                                 z3="0.988541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a47" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 25 N 1 O 13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.1914999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,23,17,22,21,16,19,20,15,24,18,14,11,10,9,7,4,5,6,12,13,8,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s3s15;s1s2;s5s18;s6s16;s7s19;s9s21;s2s22;s3s8s20;s10s17;s11s23;s8;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s7;s9;s10;s11;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3308868 0.0460094 0.0412913</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= 330 330 330 330 331 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</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= 29403 NPrTT= 151173 LenC2= 21239 LenP2D= 63342.</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= 370 RedAO= T EigKep= 5.54D-04 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 327 327 327 328 328 MxSgAt= 57 MxSgA2= 57.</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">-1730.62693936136</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.76276830618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135828944813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.55071579158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.212052514597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.07651764037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.525801848794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.21000359431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133485953937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28074569454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070742100224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28799653821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007250843672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28906361423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001067076023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28915173717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088122935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28929162428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139887117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28930951287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017888588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28932337703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013864154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28962883015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000305453128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28963381802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004987870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28963373242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28963596118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002228760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28963646773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000506546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28963661312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28963661646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28963661659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28963661667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</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">-1731.28963662</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">1.726337775836e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.105737245058e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.100367335749e+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=      433804 IEndB=      433804 NGot=   939524096 MDV=   939244203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244203 LenY=   939106862</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.45912467e+00 6.79474252e-01 1.65697957e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">8 8 8 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016815236 -0.004472477 -0.006885203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012739342 0.024709254 -0.007122853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020061145 -0.000651726 0.029805180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014221010 0.015777301 -0.024802968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005737821 -0.015713334 -0.025029958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010007019 0.007418576 -0.024592605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000327025 -0.010362156 -0.026306864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022537101 0.025072068 0.012554022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032555235 0.006792484 0.002878710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012658277 -0.031941924 -0.005185397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013737491 0.016367970 0.032074272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017101993 -0.018369412 -0.045555913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014019127 -0.001218482 0.050182817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002250642 -0.001821836 0.000293787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028086952 0.004550258 -0.000537561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001555447 0.001661100 0.006676698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024272848 -0.014354927 -0.006658915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004333362 -0.007918966 -0.018521558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003494263 -0.004487101 0.003147137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009370547 -0.000583963 -0.002431006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002772783 0.015828440 -0.008819609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022543269 -0.001949554 0.000954294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023567317 0.005905301 0.004472667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010670424 0.003726498 -0.008154652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001366721 0.007842911 0.001436444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005861668 -0.003749291 -0.010123134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009620646 -0.009484125 -0.002087985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008436521 -0.006084931 -0.010832581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001300063 0.003376468 0.012021220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001830171 -0.001323041 -0.018614855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001612885 0.005768333 0.016577672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019378990 0.011882101 -0.002657748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001349708 0.001437560 0.006889647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683107 -0.001131523 -0.003660175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001865545 -0.003300615 -0.009208387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000870581 -0.006617808 0.015610160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000301504 0.002245476 -0.001971381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001206909 -0.005798846 0.015216008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010525144 -0.002177855 0.015937299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002365762 0.001329198 -0.002016418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000284352 -0.007835285 0.011021179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000151202 -0.004871961 -0.011000475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002359367 -0.001551455 -0.005749626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009104282 0.009717400 0.009074928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009247285 -0.000989545 -0.011207638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001906854 -0.002191099 0.003264365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003038468 0.006028678 0.015184537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003650215 -0.012078694 0.013713881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014375337 0.010370159 0.003302481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016558028 0.000391277 0.007205288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002659200 -0.008861221 0.016392317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014425001 0.007919231 0.003800035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012493925 -0.000563199 -0.009457894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003193759 0.001336111 -0.004610092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003999955 0.002466323 0.002333907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006119733 -0.003755172 0.000145510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005709752 -0.003708951 0.001636986</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050182817</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012497015</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">-1731.36982848215</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36983976656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011284409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36983934243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000424126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36983997395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000631520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36983996640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36983997822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36983998140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36983998164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36983998157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000070</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">-1731.36983998</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.723818108454e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.087274839560e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.010222511745e+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=      433804 IEndB=      433804 NGot=   939524096 MDV=   939244203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939244203 LenY=   939106862</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="370">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="370">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="370">-18.837136 -18.821030 -18.817009 -18.809659 -18.809498 -18.798053 -18.798006 -18.794755 -18.786351 -18.781160 -18.773408 -18.768951 -18.760066 -14.209778 -10.042833 -10.037816 -10.008136 -9.995317 -9.994380 -9.991596 -9.990196 -9.988558 -9.984474 -9.981894 -9.978151 -9.977597 -9.969786 -9.958209 -9.948353 -9.947338 -9.944083 -9.941798 -1.106998 -1.031643 -1.021338 -0.984684 -0.974600 -0.968000 -0.962643 -0.955631 -0.951469 -0.948737 -0.939445 -0.935161 -0.932302 -0.825031 -0.762715 -0.755449 -0.750838 -0.728515 -0.725674 -0.718530 -0.666407 -0.664483 -0.639237 -0.621907 -0.604963 -0.591226 -0.589675 -0.576472 -0.571821 -0.554505 -0.550553 -0.526320 -0.516794 -0.514658 -0.505505 -0.500273 -0.495918 -0.491953 -0.485072 -0.477084 -0.470718 -0.467297 -0.465270 -0.460191 -0.457527 -0.447178 -0.433744 -0.433047 -0.430329 -0.421200 -0.418055 -0.414458 -0.407057 -0.400105 -0.397477 -0.395674 -0.391321 -0.389825 -0.380035 -0.378513 -0.374089 -0.364335 -0.353841 -0.348828 -0.337603 -0.332890 -0.325099 -0.323780 -0.323062 -0.316608 -0.315570 -0.305735 -0.296431 -0.294369 -0.291166 -0.281311 -0.274310 -0.270643 -0.266092 -0.263046 -0.259515 -0.255599 -0.252940 -0.246611 -0.242577 -0.240631 -0.236660 -0.235567 -0.233287 -0.223188 -0.136592 -0.074176 -0.049032 -0.026472 -0.013023 0.003024 0.011446 0.022125 0.035920 0.042175 0.044722 0.048022 0.051205 0.056228 0.066018 0.069334 0.072736 0.077838 0.078339 0.081046 0.083571 0.087064 0.092953 0.094182 0.106659 0.108877 0.116581 0.118902 0.119238 0.124900 0.128247 0.131346 0.134773 0.136605 0.140781 0.144033 0.148499 0.151325 0.153465 0.156474 0.163205 0.166996 0.169501 0.173547 0.181395 0.183458 0.187107 0.189178 0.195046 0.199678 0.208242 0.211679 0.216432 0.219711 0.223407 0.231018 0.237691 0.246396 0.247626 0.256426 0.265291 0.285448 0.286896 0.293044 0.293624 0.297763 0.300633 0.304514 0.307182 0.313019 0.315653 0.319877 0.325426 0.326384 0.334736 0.338596 0.343722 0.348023 0.353852 0.359176 0.363023 0.365593 0.369943 0.372069 0.373870 0.380016 0.380489 0.383581 0.389865 0.393692 0.398725 0.401860 0.405733 0.409718 0.419780 0.427353 0.431284 0.439973 0.448074 0.457575 0.463961 0.469259 0.478380 0.484656 0.491758 0.504339 0.509487 0.521149 0.524071 0.534236 0.535121 0.551536 0.555128 0.571059 0.584138 0.592030 0.606071 0.609535 0.622723 0.627581 0.628689 0.634373 0.643945 0.654987 0.660408 0.673148 0.677259 0.690976 0.698607 0.712195 0.731592 0.735070 0.743290 0.750348 0.756189 0.773743 0.780139 0.786034 0.794052 0.796404 0.808008 0.814202 0.817431 0.832007 0.836972 0.842253 0.848373 0.855629 0.863994 0.869698 0.873535 0.881081 0.882399 0.889178 0.896502 0.904128 0.905916 0.918661 0.932151 0.936690 0.946642 0.953325 0.960225 0.971771 0.976143 0.979403 0.986190 1.008850 1.018930 1.034998 1.041682 1.044590 1.053161 1.069866 1.080116 1.091458 1.093317 1.100900 1.120790 1.124259 1.130097 1.140059 1.149936 1.155761 1.180387 1.183152 1.199342 1.211283 1.215357 1.231626 1.252992 1.258555 1.280372 1.291452 1.299346 1.311144 1.339874 1.367390 1.405481 1.436474 1.439336 1.481541 1.515321 1.542463 1.605529 1.649694 1.666367 1.684908 1.709618 1.719206 1.736878 1.744308 1.759996 1.807657 1.846143 1.870851 22.237618 22.365119 22.409012 22.485274 22.495400 22.508516 22.514768 22.538730 22.550808 22.575059 22.586695 22.596638 22.604593 22.617689 22.639257 22.644696 22.677178 22.739684 31.345503 41.433091 41.448439 41.468726 41.475294 41.481360 41.496124 41.510485 41.514727 41.525442 41.547940 41.556316 41.568481 41.591189</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-11T16:52:07.000+02:00</scalar>
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               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.1914999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,23,17,22,21,16,19,20,15,24,18,14,11,10,9,7,4,5,6,12,13,8,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s3s15;s1s2;s5s18;s6s16;s7s19;s9s21;s2s22;s3s8s20;s10s17;s11s23;s8;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s7;s9;s10;s11;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000165125</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Sep-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">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H25NO13)]</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="O"
                        id="a1"
                        x3="2.21157"
                        y3="-0.68471"
                        z3="-0.61974"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.01818"
                        y3="0.66357"
                        z3="0.01164"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.35867"
                        y3="-0.43334"
                        z3="0.41704"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.86709"
                        y3="2.21416"
                        z3="0.17972"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.90285"
                        y3="-3.03178"
                        z3="-0.31641"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.80185"
                        y3="3.12505"
                        z3="-0.62551"/>
                  <atom elementType="O"
                        id="a7"
                        x3="6.69512"
                        y3="-2.39525"
                        z3="-0.6985"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.83742"
                        y3="1.39277"
                        z3="0.52095"/>
                  <atom elementType="O"
                        id="a9"
                        x3="7.64759"
                        y3="-0.01944"
                        z3="0.75156"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-1.23879"
                        y3="-3.22221"
                        z3="-0.01229"/>
                  <atom elementType="O"
                        id="a11"
                        x3="4.71119"
                        y3="3.07378"
                        z3="1.68308"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-8.20652"
                        y3="-1.55374"
                        z3="-1.34635"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-9.04156"
                        y3="0.10049"
                        z3="-0.01322"/>
                  <atom elementType="N"
                        id="a14"
                        x3="-8.05931"
                        y3="-0.53211"
                        z3="-0.56761"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.03853"
                        y3="-0.11465"
                        z3="0.09713"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.82027"
                        y3="1.35592"
                        z3="-0.35517"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.15838"
                        y3="-1.01954"
                        z3="-0.23848"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.43339"
                        y3="-0.70776"
                        z3="0.10174"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.41383"
                        y3="-1.68501"
                        z3="-0.55529"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.53478"
                        y3="1.90107"
                        z3="0.12495"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.81219"
                        y3="-1.52426"
                        z3="0.07733"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.32506"
                        y3="-0.06839"
                        z3="0.09786"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.2776"
                        y3="0.83968"
                        z3="0.77702"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-1.66102"
                        y3="0.8826"
                        z3="-0.15073"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.04132"
                        y3="-2.44587"
                        z3="0.30831"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.58426"
                        y3="2.34168"
                        z3="0.76812"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.09372"
                        y3="0.84466"
                        z3="0.21096"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.28675"
                        y3="-0.28686"
                        z3="-0.62282"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.19602"
                        y3="1.51107"
                        z3="0.80201"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.59535"
                        y3="-0.73411"
                        z3="-0.88093"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.50072"
                        y3="1.06111"
                        z3="0.55071"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.68755"
                        y3="-0.05749"
                        z3="-0.29534"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.22776"
                        y3="-0.12867"
                        z3="1.19196"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.82811"
                        y3="1.36964"
                        z3="-1.46781"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.3177"
                        y3="-1.05388"
                        z3="-1.33816"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.27785"
                        y3="-0.95366"
                        z3="1.17767"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.47948"
                        y3="-1.45757"
                        z3="-1.63878"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.49132"
                        y3="2.08231"
                        z3="1.21844"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.75377"
                        y3="-1.88479"
                        z3="1.13332"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.52416"
                        y3="0.27965"
                        z3="-0.93028"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.10815"
                        y3="0.52121"
                        z3="1.83228"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.84587"
                        y3="0.79409"
                        z3="-1.2460"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.80294"
                        y3="-2.96195"
                        z3="-0.17413"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.13211"
                        y3="-2.40668"
                        z3="1.4054"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.51795"
                        y3="2.72315"
                        z3="-0.27213"/>
                  <atom elementType="H"
                        id="a46"
                        x3="6.60824"
                        y3="2.50595"
                        z3="1.14149"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.74645"
                        y3="1.76971"
                        z3="-0.03915"/>
                  <atom elementType="H"
                        id="a48"
                        x3="4.56216"
                        y3="-3.67326"
                        z3="-0.68732"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.54487"
                        y3="3.60877"
                        z3="-0.18371"/>
                  <atom elementType="H"
                        id="a50"
                        x3="7.63015"
                        y3="-2.21889"
                        z3="-0.41638"/>
                  <atom elementType="H"
                        id="a51"
                        x3="7.54281"
                        y3="-0.21199"
                        z3="1.72054"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.01229"
                        y3="-2.76572"
                        z3="0.40952"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.78153"
                        y3="3.10333"
                        z3="1.33477"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-3.43639"
                        y3="-0.82714"
                        z3="-1.04534"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.00776"
                        y3="2.3739"
                        z3="1.44679"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.78327"
                        y3="-1.60125"
                        z3="-1.51945"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.37173"
                        y3="1.55488"
                        z3="0.98854"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a47" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a48" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a49" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a51" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a54" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a55" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
               </bondArray>
               <formula concise="C 18 H 25 N 1 O 13"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">438.1914999999998</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/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,23,17,22,21,16,19,20,15,24,18,14,11,10,9,7,4,5,6,12,13,8,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s3s15;s1s2;s5s18;s6s16;s7s19;s9s21;s2s22;s3s8s20;s10s17;s11s23;s8;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s7;s9;s10;s11;s28;s29;s30;s31;/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-31503.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=000165125-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">000165125</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">16 16 16 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000425 0.000097 0.072680 0.022843</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.467385e-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">3407.3380602674</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">868</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">370</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">122</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H25NO13</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="O"
                                 id="a1"
                                 x3="-2.06613"
                                 y3="-0.796973"
                                 z3="0.585551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.880795"
                                 y3="0.654165"
                                 z3="0.300003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.45996"
                                 y3="-0.369369"
                                 z3="-0.540738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.719483"
                                 y3="2.199283"
                                 z3="0.333526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.797981"
                                 y3="-3.036969"
                                 z3="-0.081009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.992304"
                                 y3="2.929886"
                                 z3="1.178378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.563418"
                                 y3="-2.472212"
                                 z3="0.536541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.955749"
                                 y3="1.43704"
                                 z3="-0.362739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-7.546504"
                                 y3="0.139103"
                                 z3="-0.395607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.323412"
                                 y3="-3.188554"
                                 z3="-0.640906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-4.613593"
                                 y3="3.340027"
                                 z3="-0.854215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="8.361655"
                                 y3="-1.832611"
                                 z3="0.677191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="9.160254"
                                 y3="0.040351"
                                 z3="-0.354925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="8.194467"
                                 y3="-0.681478"
                                 z3="0.112592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.917397"
                                 y3="-0.106634"
                                 z3="-0.061548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.661813"
                                 y3="1.250852"
                                 z3="0.650281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.281199"
                                 y3="-1.063827"
                                 z3="0.044322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.317553"
                                 y3="-0.677851"
                                 z3="-0.072987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.281506"
                                 y3="-1.75753"
                                 z3="0.430063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.678449"
                                 y3="1.871147"
                                 z3="0.222754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.703228"
                                 y3="-1.473983"
                                 z3="-0.098846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.19824"
                                 y3="-0.038328"
                                 z3="0.178425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.169139"
                                 y3="0.977315"
                                 z3="-0.362346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.802496"
                                 y3="0.814076"
                                 z3="0.251479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.123279"
                                 y3="-2.360433"
                                 z3="-0.756293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.45631"
                                 y3="2.451812"
                                 z3="-0.056544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.217065"
                                 y3="0.834784"
                                 z3="-0.217251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.430976"
                                 y3="-0.434861"
                                 z3="0.378589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.301658"
                                 y3="1.596233"
                                 z3="-0.719613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.743613"
                                 y3="-0.928496"
                                 z3="0.489936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.610077"
                                 y3="1.101237"
                                 z3="-0.615292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.81847"
                                 y3="-0.158016"
                                 z3="-0.00471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.152899"
                                 y3="0.087544"
                                 z3="-1.129949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.622444"
                                 y3="1.053851"
                                 z3="1.744747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.486421"
                                 y3="-1.306282"
                                 z3="1.109666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.210719"
                                 y3="-0.71642"
                                 z3="-1.18176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.298445"
                                 y3="-1.738904"
                                 z3="1.538826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.591079"
                                 y3="2.256177"
                                 z3="-0.813862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.694017"
                                 y3="-1.628468"
                                 z3="-1.20544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.349333"
                                 y3="0.109768"
                                 z3="1.261509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.048442"
                                 y3="0.863515"
                                 z3="-1.465156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.032347"
                                 y3="0.519156"
                                 z3="1.301142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.706227"
                                 y3="-2.95482"
                                 z3="-0.343411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.095864"
                                 y3="-2.113644"
                                 z3="-1.817559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.341317"
                                 y3="2.629304"
                                 z3="1.033089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.493023"
                                 y3="2.688162"
                                 z3="-0.346891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.594301"
                                 y3="1.725236"
                                 z3="0.502895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.449006"
                                 y3="-3.734192"
                                 z3="0.190672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.721985"
                                 y3="3.485252"
                                 z3="0.803699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-7.507255"
                                 y3="-2.24164"
                                 z3="0.334099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.485198"
                                 y3="0.13291"
                                 z3="-1.387158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.084056"
                                 y3="-2.663839"
                                 z3="-1.00245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-3.669743"
                                 y3="3.299153"
                                 z3="-0.547723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.59254"
                                 y3="-1.041661"
                                 z3="0.728378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.097126"
                                 y3="2.566266"
                                 z3="-1.180986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.947488"
                                 y3="-1.901582"
                                 z3="0.944352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="7.467913"
                                 y3="1.66517"
                                 z3="-0.989797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a47" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a48" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a49" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a50" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a51" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a52" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a53" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a25 a43" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a54" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a55" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 25 N 1 O 13"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">438.1914999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H25NO13/c20-5-9-11(22)12(23)14(25)18(30-9)32-16-10(6-21)31-17(15(26)13(16)24)29-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,31,28,29,26,25,32,27,23,17,22,21,16,19,20,15,24,18,14,11,10,9,7,4,5,6,12,13,8,2,3,1/E:(1,2)(3,4)(27,28)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,27.1,28.1/rA:57OOOOOOOOOOOO1O1NCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12s13;s1;s4s15;s3s15;s1s2;s5s18;s6s16;s7s19;s9s21;s2s22;s3s8s20;s10s17;s11s23;s8;s27;s27;s28;s29;s14s30s31;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s26;s26;s4;s5;s6;s7;s9;s10;s11;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3308869 0.0460094 0.0412913</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= 29403 NPrTT= 151173 LenC2= 21239 LenP2D= 63342.</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= 370 RedAO= T EigKep= 5.54D-04 NBF= 370</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 327 327 327 327 327 MxSgAt= 57 MxSgA2= 57.</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">-1730.74077445967</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1730.86470864067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123934180997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1728.95398196021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.910726680457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.11573611393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.161754153715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.28429952701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168563413084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.08548857803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.198810948978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.31806128707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232572709040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.35815839038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040097103306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36638257800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008224187617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36947767676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003095098767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36953480519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057128424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36982098131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000286176124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36982029031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000691000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36982220590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001915595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36981242441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009781492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36982888187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016457456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36982933132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000449450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36982933715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36982933751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36982933760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1731.36982933761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1731.36982934</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">1.723818195740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.087274890817e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.010222822824e+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=      434416 IEndB=      434416 NGot=   939524096 MDV=   939243591</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939243591 LenY=   939106250</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111</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= 939523152 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= 590000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 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 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 3.03D-14 1.00D-09 XBig12= 6.70D+02 1.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 3.03D-14 1.00D-09 XBig12= 5.09D+02 4.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 3.03D-14 1.00D-09 XBig12= 1.37D+00 8.00D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 3.03D-14 1.00D-09 XBig12= 1.19D-03 3.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 3.03D-14 1.00D-09 XBig12= 2.46D-07 4.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 3.03D-14 1.00D-09 XBig12= 2.25D-11 6.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.03D-14 1.00D-09 XBig12= 7.67D-15 1.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 834 with 174 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 264.71 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">391.030 -9.642 243.736 -1.958 -19.676 159.378</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">591.821 -21.885 473.786 -14.070 -84.815 308.165</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">PT12634.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-11T17:45:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-18.83713 -18.82100 -18.81703 -18.80966 -18.80947 -18.79806 -18.79800 -18.79475 -18.78635 -18.78117 -18.77341 -18.76896 -18.76008 -14.20978 -10.04283 -10.03781 -10.00813 -9.99530 -9.99438 -9.99159 -9.99021 -9.98855 -9.98448 -9.98190 -9.97815 -9.97761 -9.96978 -9.95822 -9.94835 -9.94733 -9.94408 -9.94179 -1.10700 -1.03164 -1.02134 -0.98468 -0.97460 -0.96799 -0.96264 -0.95564 -0.95147 -0.94873 -0.93944 -0.93517 -0.93231 -0.82503 -0.76272 -0.75545 -0.75083 -0.72852 -0.72567 -0.71853 -0.66641 -0.66448 -0.63924 -0.62191 -0.60496 -0.59122 -0.58967 -0.57647 -0.57182 -0.55450 -0.55055 -0.52632 -0.51680 -0.51465 -0.50551 -0.50027 -0.49592 -0.49195 -0.48507 -0.47708 -0.47072 -0.46730 -0.46527 -0.46019 -0.45753 -0.44718 -0.43374 -0.43305 -0.43033 -0.42120 -0.41805 -0.41446 -0.40706 -0.40010 -0.39748 -0.39567 -0.39132 -0.38982 -0.38003 -0.37851 -0.37409 -0.36433 -0.35384 -0.34882 -0.33760 -0.33288 -0.32510 -0.32378 -0.32306 -0.31661 -0.31556 -0.30574 -0.29643 -0.29437 -0.29117 -0.28130 -0.27431 -0.27064 -0.26609 -0.26305 -0.25952 -0.25560 -0.25293 -0.24661 -0.24258 -0.24063 -0.23666 -0.23556 -0.23329 -0.22319</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="248">-0.13659 -0.07417 -0.04903 -0.02646 -0.01304 0.00301 0.01144 0.02212 0.03592 0.04218 0.04472 0.04803 0.05122 0.05622 0.06602 0.06935 0.07274 0.07786 0.07834 0.08105 0.08357 0.08706 0.09296 0.09418 0.10665 0.10888 0.11659 0.11890 0.11924 0.12490 0.12824 0.13135 0.13478 0.13661 0.14079 0.14404 0.14849 0.15133 0.15347 0.15648 0.16320 0.16700 0.16951 0.17355 0.18140 0.18347 0.18711 0.18919 0.19505 0.19967 0.20824 0.21169 0.21644 0.21975 0.22342 0.23101 0.23771 0.24642 0.24767 0.25644 0.26529 0.28543 0.28693 0.29305 0.29364 0.29776 0.30064 0.30453 0.30720 0.31303 0.31566 0.31987 0.32545 0.32640 0.33473 0.33864 0.34373 0.34805 0.35383 0.35918 0.36302 0.36562 0.36996 0.37207 0.37392 0.37999 0.38050 0.38362 0.38991 0.39370 0.39875 0.40185 0.40571 0.40968 0.41979 0.42736 0.43127 0.44000 0.44807 0.45758 0.46398 0.46926 0.47841 0.48466 0.49174 0.50433 0.50949 0.52118 0.52405 0.53424 0.53511 0.55153 0.55513 0.57105 0.58411 0.59203 0.60607 0.60954 0.62268 0.62748 0.62868 0.63437 0.64395 0.65497 0.66041 0.67313 0.67725 0.69096 0.69862 0.71219 0.73160 0.73507 0.74328 0.75035 0.75619 0.77374 0.78015 0.78602 0.79405 0.79640 0.80801 0.81420 0.81744 0.83202 0.83698 0.84225 0.84837 0.85563 0.86401 0.86970 0.87354 0.88108 0.88241 0.88917 0.89650 0.90412 0.90592 0.91865 0.93217 0.93671 0.94664 0.95333 0.96024 0.97174 0.97614 0.97941 0.98619 1.00877 1.01892 1.03501 1.04170 1.04460 1.05316 1.06987 1.08012 1.09147 1.09331 1.10090 1.12080 1.12427 1.13011 1.14005 1.14995 1.15578 1.18042 1.18317 1.19934 1.21130 1.21535 1.23165 1.25299 1.25856 1.28037 1.29147 1.29935 1.31120 1.33991 1.36739 1.40548 1.43648 1.43933 1.48154 1.51532 1.54247 1.60554 1.64970 1.66638 1.68490 1.70963 1.71922 1.73689 1.74430 1.75999 1.80765 1.84615 1.87082 22.23762 22.36512 22.40901 22.48528 22.49540 22.50852 22.51477 22.53873 22.55080 22.57507 22.58670 22.59663 22.60460 22.61769 22.63925 22.64469 22.67718 22.73969 31.34550 41.43311 41.44844 41.46872 41.47530 41.48135 41.49612 41.51049 41.51473 41.52545 41.54794 41.55632 41.56847 41.59118</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">O O O O O O O O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.259764 -0.356030 -0.267912 -0.462893 -0.450979 -0.416899 -0.451485 -0.266118 -0.427091 -0.431588 -0.438865 -0.211802 -0.213857 0.022583 -0.058999 -0.125554 -0.100012 0.033501 -0.099911 -0.169068 -0.144686 -0.200148 -0.025872 -0.045925 -0.380802 -0.382918 0.380458 -0.294389 -0.361786 -0.364740 -0.334771 0.380145 0.224994 0.228991 0.241766 0.208945 0.251213 0.250149 0.201987 0.274322 0.220237 0.225909 0.270191 0.189399 0.213445 0.240765 0.394690 0.372745 0.358323 0.367467 0.338579 0.355023 0.367555 0.285468 0.264716 0.290325 0.290974</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">O O O O O O O O O O O O O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.259764 -0.356030 -0.267912 -0.068203 -0.078234 -0.058576 -0.084018 -0.266118 -0.088513 -0.076565 -0.071310 -0.211802 -0.213857 0.022583 0.165995 0.103437 0.141754 0.242446 0.151302 0.081081 0.057302 0.074174 0.194364 0.179983 0.078787 0.071292 0.380458 -0.008920 -0.097070 -0.074415 -0.043797 0.380145</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">-3.36112079e+00 3.27525763e-01 -7.64129558e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.91030467e+02 -9.64205072e+00 2.43735891e+02 -1.95835872e+00 -1.96764916e+01 1.59378427e+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">-11.2096 -7.6018 -0.0009 -0.0006 -0.0002 1.4053 6.9495 16.6195 19.9803</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">-4.0543 16.4673 19.9743 35.3602 39.2009 45.4663 58.0618 70.6178 74.7027 86.9717 95.5952 98.4387 110.4375 122.4432 129.9190 146.7387 151.3186 177.6904 190.5329 199.4156 213.4467 214.1010 226.2070 244.3793 264.1249 279.0861 289.4661 297.0130 303.3272 321.4172 328.0699 332.5968 340.9162 355.2277 372.9129 384.5233 397.8343 403.6656 407.7536 415.2115 424.3302 432.6484 439.2929 451.2215 454.9641 476.0065 485.1948 498.4438 513.0834 529.3474 558.6184 568.1560 580.2218 588.5499 602.7547 619.6408 627.4077 639.3797 643.2328 663.6855 687.1894 731.0759 760.7249 816.0801 823.8311 846.4257 853.7700 855.9767 906.9788 914.0312 933.9181 959.0753 963.2457 967.3490 976.2158 984.5394 986.9440 987.9467 997.0076 1005.6521 1008.8910 1017.4765 1024.1120 1027.8187 1030.1491 1049.3275 1053.0048 1071.5344 1078.4220 1082.1201 1095.4858 1102.3745 1106.3346 1110.7561 1111.4438 1118.9031 1127.4409 1169.2881 1179.1331 1183.1200 1186.7501 1196.6973 1199.4944 1217.0216 1221.0815 1225.1570 1227.7860 1245.8876 1254.5732 1259.2330 1272.6387 1281.1475 1289.5558 1292.8837 1300.5425 1313.3620 1321.1160 1327.3536 1333.2800 1335.1963 1342.1650 1344.9923 1348.4554 1357.7171 1363.6235 1364.9911 1368.6439 1373.3100 1376.3471 1384.1716 1386.4199 1407.1827 1415.7165 1431.0627 1456.7962 1465.9383 1477.0560 1506.5571 1593.7643 1610.6146 2907.5468 2931.0577 2936.8983 2941.0003 2957.5295 2960.9795 2972.4001 2979.6199 2992.2753 3008.6891 3009.6199 3072.8984 3090.5472 3104.4612 3168.5618 3169.3981 3186.7793 3190.5082 3197.3089 3525.2900 3526.8964 3544.1690 3544.7429 3559.0888 3571.5362</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">7.2894 6.6186 8.5017 6.4856 7.1163 7.4235 7.0445 6.9026 6.0256 5.7948 6.2894 7.0460 7.0989 5.3440 5.4667 7.3570 4.9094 3.5188 3.7797 4.6263 5.2244 4.1682 5.1797 4.4657 4.1462 4.9289 1.9533 4.4926 4.1737 4.5247 3.5132 1.2571 4.1332 5.3365 2.2140 1.5754 2.2383 2.6515 2.8238 2.9323 4.0857 2.5279 2.9299 1.3848 1.6510 3.7690 4.9840 3.1297 5.9067 4.9806 3.5640 3.7128 4.4953 4.2542 4.0673 5.0859 3.8682 5.6959 5.6448 4.5206 1.1120 4.9358 8.5532 6.4250 1.2912 2.7694 1.7999 2.2754 7.2923 7.3051 5.1016 5.9726 6.4416 6.2347 1.3936 4.0251 1.5151 4.2321 2.9397 3.6937 4.4134 3.0744 3.1987 3.0163 4.0625 2.8664 2.5631 3.9315 4.6136 3.0685 3.1657 3.2105 2.8651 2.4652 1.3348 2.1300 2.7290 1.4487 1.2500 1.2932 1.2888 1.3045 1.2783 2.7680 1.2069 4.8626 1.3324 1.2107 1.2657 1.1732 1.2324 1.2001 1.2201 1.2834 1.2246 1.2602 1.3245 1.2933 1.3360 1.3746 1.4273 1.2117 1.2333 3.9372 1.5276 1.2692 1.4052 1.3111 1.4433 1.3741 1.3021 8.5474 1.6499 4.1666 1.0809 1.0801 2.4541 1.2399 7.7481 6.7583 1.0818 1.0834 1.0825 1.0835 1.0744 1.0802 1.0802 1.0674 1.0843 1.0849 1.0852 1.0860 1.0965 1.0952 1.0894 1.0890 1.0963 1.0972 1.0682 1.0660 1.0673 1.0657 1.0656 1.0657 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0001 0.0011 0.0020 0.0048 0.0064 0.0090 0.0140 0.0203 0.0198 0.0258 0.0339 0.0402 0.0510 0.0472 0.0544 0.0933 0.0662 0.0655 0.0808 0.1084 0.1402 0.1126 0.1562 0.1571 0.1704 0.2262 0.0964 0.2335 0.2263 0.2754 0.2228 0.0819 0.2830 0.3968 0.1814 0.1372 0.2087 0.2546 0.2766 0.2978 0.4334 0.2788 0.3331 0.1661 0.2014 0.5032 0.6913 0.4581 0.9162 0.8223 0.6553 0.7061 0.8916 0.8682 0.8706 1.1505 0.8971 1.3719 1.3761 1.1732 0.3094 1.5543 2.9163 2.5211 0.5163 1.1690 0.7730 0.9823 3.5344 3.5958 2.6216 3.2368 3.5214 3.4374 0.7825 2.2988 0.8695 2.4338 1.7216 2.2009 2.6467 1.8752 1.9766 1.8774 2.5401 1.8596 1.6745 2.6596 3.1613 2.1170 2.2383 2.2987 2.0662 1.7920 0.9715 1.5712 2.0438 1.1670 1.0240 1.0665 1.0694 1.1007 1.0836 2.4155 1.0603 4.3003 1.1834 1.1072 1.1737 1.0961 1.1760 1.1606 1.1955 1.2639 1.2203 1.2807 1.3620 1.3425 1.3993 1.4439 1.5148 1.2915 1.3213 4.2761 1.6735 1.3933 1.5508 1.4568 1.6109 1.5512 1.4747 9.9721 1.9483 5.0275 1.3516 1.3675 3.1545 1.6581 11.5956 10.3292 5.3885 5.4838 5.5013 5.5216 5.5371 5.5801 5.6230 5.5835 5.7200 5.7861 5.7911 6.0417 6.1708 6.2189 6.4442 6.4451 6.5597 6.5806 6.4341 7.8053 7.8221 7.8869 7.8892 7.9539 8.0125</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">0.1258 0.0435 0.1882 0.4219 1.3316 0.2723 1.1593 2.8456 0.1694 5.5125 5.2380 2.7442 1.9623 3.8121 1.2293 4.8501 0.9693 3.2526 0.9935 11.4245 2.3238 5.4842 11.9205 6.1927 5.3670 5.9108 73.2144 14.7693 28.2901 19.1332 35.4147 73.1808 38.6195 19.7062 52.9178 72.2738 66.3553 50.2896 35.2724 4.0965 8.1762 59.8215 52.7014 86.6909 238.5768 3.8292 2.1562 4.3099 5.5143 6.8518 14.7685 34.7344 4.7542 22.8792 14.2942 3.9934 44.9484 24.2839 22.8624 12.7890 243.5273 8.9851 3.6847 29.8173 4.6626 26.0355 55.0382 38.6980 219.5751 72.4498 260.7636 9.8858 222.3741 378.9822 13.5037 9.6014 0.7156 42.1365 2.5835 62.5539 243.7942 47.0328 33.1357 33.3880 146.2802 41.4192 62.3949 28.6527 3.9061 44.6805 34.1641 1.6527 20.8746 75.5142 39.1864 17.1238 73.1830 261.3871 9.6913 12.1722 9.0197 7.7641 35.2376 406.0222 97.3870 192.8017 15.3651 15.4473 9.1227 9.1839 9.8196 16.5380 35.5041 0.4663 10.8276 13.7112 14.2311 28.5377 1.9730 17.4361 15.8091 2.8280 9.1668 79.0068 27.8618 16.2078 13.0291 21.1131 1.4086 9.1065 10.2600 32.5241 18.6573 18.2788 7.8033 5.6686 87.1239 28.6493 51.1829 185.0019 26.8393 6.8820 57.7460 19.5129 33.9520 3.1767 23.4501 39.4983 41.9614 21.5086 54.7844 13.2076 16.9360 4.2073 1.0808 2.5975 1.5820 6.2370 698.0954 19.6046 58.6633 11.6463 20.9317 25.5157 12.8991</array>
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</module>
