<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000072000</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.9727"
                        y3="-0.7241"
                        z3="-1.9685"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.1805"
                        y3="-0.7921"
                        z3="2.3435"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.7935"
                        y3="-0.0972"
                        z3="0.5609"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.9756"
                        y3="-1.9891"
                        z3="-0.4127"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.7809"
                        y3="-1.4387"
                        z3="1.6366"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-0.9973"
                        y3="5.2757"
                        z3="0.5634"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.1745"
                        y3="-1.0303"
                        z3="-1.4117"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.5650"
                        y3="-1.3373"
                        z3="0.5128"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.4786"
                        y3="-1.3110"
                        z3="-0.3071"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.0186"
                        y3="-0.7384"
                        z3="0.2326"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9368"
                        y3="-1.9853"
                        z3="-0.6393"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.9163"
                        y3="0.5204"
                        z3="-0.9557"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.4655"
                        y3="-0.2322"
                        z3="0.2771"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6442"
                        y3="-2.0540"
                        z3="0.1904"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4399"
                        y3="-1.3140"
                        z3="1.2831"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9207"
                        y3="1.6113"
                        z3="-0.5263"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.0029"
                        y3="1.1566"
                        z3="-1.8285"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.7993"
                        y3="-0.8896"
                        z3="0.0906"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.6526"
                        y3="-1.0634"
                        z3="0.4725"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.7176"
                        y3="-0.2595"
                        z3="-0.2571"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.5249"
                        y3="1.2232"
                        z3="-0.0372"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.3357"
                        y3="2.0510"
                        z3="-1.1310"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.5412"
                        y3="1.7242"
                        z3="1.2539"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.9352"
                        y3="-0.6925"
                        z3="-0.6688"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.1575"
                        y3="3.4195"
                        z3="-0.9281"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.3632"
                        y3="3.0926"
                        z3="1.4570"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.1714"
                        y3="3.9404"
                        z3="0.3659"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.2964"
                        y3="-1.1205"
                        z3="-0.3966"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.8576"
                        y3="-1.6112"
                        z3="0.7361"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.2123"
                        y3="-1.8520"
                        z3="0.4047"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.3547"
                        y3="-1.4827"
                        z3="-0.9125"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.3855"
                        y3="-2.9496"
                        z3="-0.8936"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.4862"
                        y3="0.3992"
                        z3="1.1732"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.3699"
                        y3="-3.0735"
                        z3="0.4869"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.4258"
                        y3="2.3736"
                        z3="0.0785"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.4830"
                        y3="2.1234"
                        z3="-1.3915"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.0968"
                        y3="1.2171"
                        z3="0.0772"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.5690"
                        y3="1.7114"
                        z3="-2.6690"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.6000"
                        y3="1.8676"
                        z3="-1.2459"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.6885"
                        y3="0.4126"
                        z3="-2.2492"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.4926"
                        y3="-0.9458"
                        z3="-1.2565"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.6095"
                        y3="-0.4940"
                        z3="-1.3265"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.6758"
                        y3="-0.5103"
                        z3="0.4473"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.3224"
                        y3="1.6575"
                        z3="-2.1432"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.6974"
                        y3="1.0808"
                        z3="2.1145"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.7432"
                        y3="-0.3224"
                        z3="-1.6928"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.0083"
                        y3="4.0691"
                        z3="-1.7863"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.3765"
                        y3="3.4927"
                        z3="2.4672"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.3765"
                        y3="-1.7825"
                        z3="1.6885"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.8783"
                        y3="5.7090"
                        z3="-0.2993"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.9879"
                        y3="-2.2455"
                        z3="1.0457"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.1857"
                        y3="-1.4806"
                        z3="-1.6028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
               </bondArray>
               <formula concise="C 21 H 21 N 3 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.3061999999997</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/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,23,25,28H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,29,22,23,25,26,31,24,21,27,28,20,14,13,19,15,11,18,12,10,9,8,6,5,2,3,4,7,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.2,26.1,27.1,29.1/rA:52SO1OO1O1OONNN2CCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s10s19;s20;s21;s21;s10;s22;s23;s6s25s26;s7s24;s28;s29;s7s30;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s3;s22;s23;s24;s25;s26;s29;s6;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-7468.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=000072000.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000072000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">11 12 15 18 43 18 19 27 50 28 31 11 13 15 14 19 41 20 24 14 32 13 16 17 18 33 15 34 35 36 37 38 39 40 20 21 42 22 23 25 44 26 45 28 46 27 47 27 48 29 30 49 31 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8327 1.8614 1.21 1.3555 0.9808 1.222 1.2298 1.361 0.9727 1.3452 1.3589 1.4635 1.4449 1.3637 1.4691 1.396 1.0173 1.4703 1.2864 1.5375 1.0936 1.5453 1.5381 1.5321 1.4987 1.0964 1.541 1.0966 1.0964 1.0965 1.0947 1.0966 1.0961 1.0957 1.5208 1.5113 1.1001 1.3847 1.385 1.3949 1.0861 1.3948 1.0858 1.4526 1.1056 1.395 1.0866 1.395 1.0866 1.356 1.4153 1.0807 1.3754 1.0804 1.0803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">11 18 27 28 11 11 13 14 14 19 20 1 1 1 8 8 14 1 1 1 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 2 2 8 12 12 12 35 35 36 12 12 12 38 38 39 3 3 4 5 5 9 10 10 10 19 19 21 20 20 22 21 21 25 21 21 26 10 10 28 22 22 27 23 23 27 6 6 25 7 7 24 28 28 30 29 29 31 7 7 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 3 6 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">12 43 50 31 13 15 15 19 41 41 24 8 14 32 14 32 32 13 16 17 16 17 17 12 18 33 18 33 33 11 15 34 15 34 34 8 14 14 35 36 37 36 37 37 38 39 40 39 40 40 4 13 13 9 20 20 19 21 42 21 42 42 22 23 23 25 44 44 26 45 45 28 46 46 27 47 47 27 48 48 25 26 26 24 29 29 30 49 49 31 51 51 30 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">94.3243 111.9237 108.9045 105.5083 118.5383 95.6292 126.3881 122.924 119.1228 117.9478 112.6742 104.9419 116.015 115.4762 87.469 113.4141 115.5336 106.7756 107.3353 109.0984 110.6567 113.8704 108.8815 106.3284 103.8554 108.5963 115.5104 112.2272 109.7261 117.4964 114.013 111.3031 85.8189 113.4371 112.574 132.7847 135.8759 90.9895 110.4227 111.6747 112.6857 107.1242 107.0372 107.6215 111.4756 110.6655 112.3677 107.1429 107.2674 107.6781 124.2663 110.6802 125.0534 123.9894 122.8453 113.1606 106.7202 112.5773 109.9547 111.0706 106.5506 109.7577 119.2749 119.2777 121.4474 119.2786 121.4164 119.305 119.2833 121.749 118.9656 121.727 122.493 115.7791 120.0002 119.2857 120.714 119.9929 119.6727 120.3343 119.9796 120.0229 119.9975 116.7766 112.6093 130.6141 105.1959 127.5378 127.2663 106.1213 127.6034 126.2753 110.5653 115.6371 133.7976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="145">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">12 12 12 11 11 11 43 43 50 50 31 31 28 28 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 41 41 41 14 14 41 41 24 24 24 20 20 1 1 1 8 8 8 32 32 32 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 8 8 12 12 33 33 9 9 11 11 34 34 5 5 5 9 9 9 10 10 19 19 42 42 20 20 23 23 20 20 22 22 21 21 44 44 21 21 45 45 10 10 46 46 22 22 47 47 23 23 48 48 7 7 24 24 28 28 49 49 29 29 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">1 1 1 1 1 1 3 3 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">11 11 11 12 12 12 18 18 27 27 28 28 31 31 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 20 20 20 24 24 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">8 14 32 13 16 17 4 13 25 26 24 29 30 52 1 14 32 1 14 32 12 18 33 12 18 33 2 14 2 14 11 15 34 11 15 34 5 20 5 20 19 21 42 28 46 9 15 34 9 15 34 9 15 34 8 18 33 8 18 33 8 18 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 4 3 4 3 4 2 8 2 8 2 8 10 21 42 10 21 42 22 23 22 23 22 23 25 44 25 44 26 45 26 45 27 47 27 47 27 48 27 48 7 29 7 29 6 26 6 26 6 25 6 25 30 49 30 49 31 51 31 51 7 52 7 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">3.7467 98.3 -121.8959 13.4342 -105.2561 136.9148 0.1586 -179.9675 -0.0121 179.9633 179.986 -0.0009 0.0048 -179.9977 -23.2194 -139.4895 103.7003 113.8498 -2.4203 -119.2305 33.9599 -88.349 154.9215 -88.6875 149.0036 32.2741 -171.4266 2.4128 -39.4386 134.4008 -166.4224 -68.2649 60.4018 12.7063 110.8639 -120.4695 0.0025 179.2338 -179.1359 0.0954 -147.2369 90.6597 -32.0545 179.9657 -0.385 11.6907 -103.2665 143.9146 117.0942 2.1371 -110.6819 -128.0902 116.9526 4.1337 -26.8644 87.7364 -145.4645 89.6382 -155.761 -28.9619 -147.3352 -32.7344 94.0648 179.8725 -61.0441 60.2352 63.7169 -177.1997 -55.9204 -62.1575 56.9259 178.2053 63.0052 -177.8565 -57.4474 -177.8362 -58.698 61.7112 -53.8459 65.2924 -174.2985 -147.1417 32.731 96.8469 -83.2804 -31.2054 148.6673 52.9043 -120.6001 171.2128 -2.2916 -75.1152 111.3804 -34.5111 88.5366 -151.9638 146.2475 -90.7047 28.7948 -119.0395 60.9706 121.3502 -58.6396 3.7852 -176.2047 -179.9843 -0.0276 0.0053 179.962 179.9923 -0.5283 0.0027 179.4821 -0.0143 179.9559 -179.9719 -0.0017 -0.0017 179.8992 -179.4957 0.4052 -179.9798 0.0043 0.3487 -179.6672 179.9908 0.0154 0.021 -179.9544 -179.9827 -0.0073 0.117 -179.9076 -0.0032 -179.9947 -179.9877 0.0207 0.0058 -179.9942 179.9974 -0.0026 -0.0067 179.9964 179.9933 -0.0036</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">305</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 138263 LenC2= 21198 LenP2D= 63472.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 360 RedAO= T EigKep= 5.49D-04 NBF= 360</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 31 out of a maximum of 305</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00106 0.00280 0.00314 0.00327 0.00473 0.00580 0.00622 0.00768 0.00807 0.00960 0.01372 0.01439 0.01607 0.01901 0.02024 0.02052 0.02106 0.02141 0.02156 0.02159 0.02173 0.02185 0.02200 0.02216 0.02244 0.02247 0.02275 0.02286 0.02331 0.02373 0.02454 0.02642 0.03229 0.03560 0.03896 0.04065 0.04290 0.04450 0.04660 0.04831 0.05160 0.05406 0.05446 0.05562 0.05625 0.05689 0.06019 0.06238 0.06660 0.06903 0.07321 0.07523 0.07983 0.08659 0.09044 0.10950 0.12175 0.14231 0.14950 0.15795 0.15881 0.15955 0.15971 0.15989 0.15999 0.16000 0.16002 0.16011 0.16015 0.16025 0.16045 0.16083 0.16156 0.16374 0.16402 0.17027 0.17740 0.18902 0.19671 0.20223 0.21066 0.21713 0.21979 0.22318 0.22812 0.22896 0.23687 0.23870 0.24088 0.24568 0.24775 0.24881 0.24977 0.24998 0.25089 0.26179 0.26638 0.27455 0.27925 0.29282 0.29507 0.30290 0.30636 0.31038 0.31584 0.32400 0.33045 0.33794 0.33923 0.34067 0.34074 0.34085 0.34106 0.34149 0.34186 0.34339 0.34501 0.35200 0.35221 0.35260 0.35350 0.35907 0.35947 0.35981 0.36172 0.37671 0.38105 0.40196 0.41982 0.42465 0.42558 0.43391 0.44617 0.45499 0.46477 0.46703 0.47877 0.47979 0.49970 0.51143 0.51774 0.52650 0.52755 0.52905 0.53844 0.56145 0.73390 0.91858 0.93544 0.97696</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02220212D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00216688 0.00000110 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000035 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000020 0.000004 0.009240 0.002167</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.024072e-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 28 29 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">11 12 15 18 43 18 19 27 50 28 31 11 13 15 14 19 41 20 24 14 32 13 16 17 18 33 15 34 35 36 37 38 39 40 20 21 42 22 23 25 44 26 45 28 46 27 47 27 48 29 30 49 31 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.915 1.9602 1.2406 1.3981 0.9963 1.247 1.2596 1.4071 0.9894 1.4201 1.4004 1.4812 1.4603 1.4293 1.4396 1.3929 1.0241 1.4879 1.31 1.5775 1.0963 1.597 1.5441 1.5405 1.5278 1.103 1.5812 1.1043 1.1074 1.1035 1.1035 1.1038 1.106 1.103 1.5584 1.5235 1.1181 1.4133 1.4197 1.4127 1.0971 1.4064 1.0926 1.4506 1.1118 1.4148 1.0978 1.4149 1.0939 1.3939 1.4409 1.0875 1.3891 1.0881 1.0864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">11 18 27 28 11 11 13 14 14 19 20 1 1 1 8 8 14 1 1 1 13 13 16 8 8 8 12 12 18 9 9 9 11 11 15 2 2 8 12 12 12 35 35 36 12 12 12 38 38 39 3 3 4 5 5 9 10 10 10 19 19 21 20 20 22 21 21 25 21 21 26 10 10 28 22 22 27 23 23 27 6 6 25 7 7 24 28 28 30 29 29 31 7 7 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 3 6 7 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">12 43 50 31 13 15 15 19 41 41 24 8 14 32 14 32 32 13 16 17 16 17 17 12 18 33 18 33 33 11 15 34 15 34 34 8 14 14 35 36 37 36 37 37 38 39 40 39 40 40 4 13 13 9 20 20 19 21 42 21 42 42 22 23 23 25 44 44 26 45 45 28 46 46 27 47 47 27 48 48 25 26 26 24 29 29 30 49 49 31 51 51 30 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">93.0383 109.8251 110.7871 106.5073 117.8598 94.2774 129.4794 121.9763 117.4579 120.3335 117.4692 104.4539 117.0131 108.9321 88.7158 116.5749 119.0737 105.0209 108.764 107.8481 109.2764 114.1209 111.4868 107.233 110.1956 109.3775 112.5947 108.6067 108.7783 118.4574 118.1173 107.7846 84.9847 113.6573 112.6398 131.8562 137.6461 90.4392 110.004 110.4934 111.8645 108.1072 108.1056 108.1513 110.1027 110.1229 111.7245 107.9738 107.8277 108.9849 123.0473 110.3088 126.6383 122.696 123.909 113.382 106.4475 110.4917 111.9174 111.8436 107.8866 108.2582 120.0773 120.8071 119.1148 120.8882 119.9223 119.1891 120.5647 119.0655 120.3677 121.4362 123.5367 115.0249 119.2499 120.1817 120.5684 119.7119 121.4709 118.8171 122.7601 116.7702 120.4696 116.0343 109.1243 134.8414 107.2561 124.8317 127.9122 106.9793 126.9311 126.0896 110.133 115.7561 134.1109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="144">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">12 12 12 11 11 11 43 43 50 50 31 31 28 28 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 19 19 19 41 41 41 14 14 41 41 24 24 24 20 20 1 1 1 8 8 8 32 32 32 1 1 1 16 16 16 17 17 17 1 1 1 13 13 13 17 17 17 1 1 1 13 13 13 16 16 16 8 8 12 12 33 33 9 9 11 11 34 34 5 5 5 9 9 9 10 10 19 19 42 42 20 20 23 23 20 20 22 22 21 21 44 44 21 21 45 45 10 10 46 46 22 22 47 47 23 23 48 48 7 7 24 24 28 28 49 49 29 29 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">1 1 1 1 1 1 3 3 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">11 11 11 12 12 12 18 18 27 27 28 28 31 31 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 14 14 14 14 14 14 19 19 19 19 20 20 20 24 24 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">8 14 32 13 16 17 4 13 25 26 24 29 30 52 1 14 32 1 14 32 12 18 33 12 18 33 2 14 2 14 11 15 34 11 15 34 5 20 5 20 19 21 42 28 46 9 15 34 9 15 34 9 15 34 8 18 33 8 18 33 8 18 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 4 3 4 3 4 2 8 2 8 2 8 10 21 42 10 21 42 22 23 22 23 22 23 25 44 25 44 26 45 26 45 27 47 27 47 27 48 27 48 7 29 7 29 6 26 6 26 6 25 6 25 30 49 30 49 31 51 31 51 7 52 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">10.0388 106.0908 -115.1885 9.6125 -107.2695 131.6799 0.4592 -178.7326 -0.8054 179.3408 -179.9799 -0.0012 0.01 179.996 -31.8307 -149.4362 88.4055 107.6951 -9.9104 -132.0687 40.7125 -82.1564 158.3078 -82.292 154.8391 35.3034 -167.6555 9.8846 -35.6857 141.8544 134.2965 -125.5162 3.5152 -40.1796 60.0076 -170.961 2.0218 -176.7127 176.3423 -2.3922 -120.1084 118.2581 -2.4649 -179.5368 -0.1109 22.7423 -96.6341 150.8201 128.3357 8.9593 -103.5866 -111.6955 128.9281 16.3823 -27.3121 94.0594 -145.4096 89.2187 -149.4098 -28.8787 -145.2068 -23.8353 96.6957 -174.2931 -55.0076 65.5453 71.5781 -169.1364 -48.5836 -55.5027 63.7828 -175.6643 64.3879 -176.6607 -55.3989 -179.3487 -60.3973 60.8644 -54.9477 64.0037 -174.7346 -146.2539 34.5904 94.0772 -85.0785 -26.3552 154.4891 48.2954 -128.9849 167.9948 -9.2855 -78.4372 104.2825 -78.3004 42.4688 161.4187 100.4164 -138.8144 -19.8645 -127.6528 52.0277 113.9585 -66.361 -4.7713 174.9092 -179.9593 -0.1759 0.3548 -179.8618 -179.888 0.6411 -0.2044 -179.6753 -0.2942 179.8158 179.9208 0.0308 -0.0028 -179.8623 179.4612 -0.3983 179.6711 -0.3005 0.1992 -179.7724 -179.7669 0.0817 0.1226 179.9711 179.9224 0.065 -0.2144 179.9282 -0.0075 -179.9706 179.9654 0.0024 0.0135 -179.9763 179.975 -0.0148 -0.0146 -179.9971 179.9753</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="2.9727"
                                 y3="-0.7241"
                                 z3="-1.9685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.1805"
                                 y3="-0.7921"
                                 z3="2.3435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.7935"
                                 y3="-0.0972"
                                 z3="0.5609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.9756"
                                 y3="-1.9891"
                                 z3="-0.4127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.7809"
                                 y3="-1.4387"
                                 z3="1.6366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.9973"
                                 y3="5.2757"
                                 z3="0.5634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.1745"
                                 y3="-1.0303"
                                 z3="-1.4117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.5650"
                                 y3="-1.3373"
                                 z3="0.5128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.4786"
                                 y3="-1.3110"
                                 z3="-0.3071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.0186"
                                 y3="-0.7384"
                                 z3="0.2326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.9368"
                                 y3="-1.9853"
                                 z3="-0.6393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.9163"
                                 y3="0.5204"
                                 z3="-0.9557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.4655"
                                 y3="-0.2322"
                                 z3="0.2771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6442"
                                 y3="-2.0540"
                                 z3="0.1904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4399"
                                 y3="-1.3140"
                                 z3="1.2831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9207"
                                 y3="1.6113"
                                 z3="-0.5263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.0029"
                                 y3="1.1566"
                                 z3="-1.8285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.7993"
                                 y3="-0.8896"
                                 z3="0.0906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.6526"
                                 y3="-1.0634"
                                 z3="0.4725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.7176"
                                 y3="-0.2595"
                                 z3="-0.2571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.5249"
                                 y3="1.2232"
                                 z3="-0.0372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.3357"
                                 y3="2.0510"
                                 z3="-1.1310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.5412"
                                 y3="1.7242"
                                 z3="1.2539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.9352"
                                 y3="-0.6925"
                                 z3="-0.6688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.1575"
                                 y3="3.4195"
                                 z3="-0.9281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.3632"
                                 y3="3.0926"
                                 z3="1.4570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.1714"
                                 y3="3.9404"
                                 z3="0.3659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.2964"
                                 y3="-1.1205"
                                 z3="-0.3966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.8576"
                                 y3="-1.6112"
                                 z3="0.7361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.2123"
                                 y3="-1.8520"
                                 z3="0.4047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.3547"
                                 y3="-1.4827"
                                 z3="-0.9125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.3855"
                                 y3="-2.9496"
                                 z3="-0.8936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.4862"
                                 y3="0.3992"
                                 z3="1.1732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.3699"
                                 y3="-3.0735"
                                 z3="0.4869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.4258"
                                 y3="2.3736"
                                 z3="0.0785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.4830"
                                 y3="2.1234"
                                 z3="-1.3915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.0968"
                                 y3="1.2171"
                                 z3="0.0772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.5690"
                                 y3="1.7114"
                                 z3="-2.6690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.6000"
                                 y3="1.8676"
                                 z3="-1.2459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.6885"
                                 y3="0.4126"
                                 z3="-2.2492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.4926"
                                 y3="-0.9458"
                                 z3="-1.2565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.6095"
                                 y3="-0.4940"
                                 z3="-1.3265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.6758"
                                 y3="-0.5103"
                                 z3="0.4473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.3224"
                                 y3="1.6575"
                                 z3="-2.1432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.6974"
                                 y3="1.0808"
                                 z3="2.1145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.7432"
                                 y3="-0.3224"
                                 z3="-1.6928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.0083"
                                 y3="4.0691"
                                 z3="-1.7863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.3765"
                                 y3="3.4927"
                                 z3="2.4672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.3765"
                                 y3="-1.7825"
                                 z3="1.6885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.8783"
                                 y3="5.7090"
                                 z3="-0.2993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.9879"
                                 y3="-2.2455"
                                 z3="1.0457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.1857"
                                 y3="-1.4806"
                                 z3="-1.6028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.3061999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,23,25,28H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,29,22,23,25,26,31,24,21,27,28,20,14,13,19,15,11,18,12,10,9,8,6,5,2,3,4,7,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.2,26.1,27.1,29.1/rA:52SO1OO1O1OONNN2CCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s10s19;s20;s21;s21;s10;s22;s23;s6s25s26;s7s24;s28;s29;s7s30;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s3;s22;s23;s24;s25;s26;s29;s6;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2353567 0.0689534 0.0600769</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="111">-18.75465 -18.72541 -14.04708 -14.02810 -13.99453 -10.05554 -10.00486 -9.99066 -9.98261 -9.97982 -9.97549 -9.96743 -9.95950 -9.95594 -9.95549 -9.94206 -9.93708 -9.91063 -9.90955 -9.90921 -9.90871 -9.90831 -9.90311 -9.90189 -9.89953 -9.89888 -7.70125 -5.72435 -5.71965 -5.70984 -1.06535 -1.05979 -0.99697 -0.99637 -0.97447 -0.95755 -0.93840 -0.86347 -0.84876 -0.80095 -0.79217 -0.75299 -0.74855 -0.72518 -0.69786 -0.69493 -0.68945 -0.67008 -0.64880 -0.63880 -0.60171 -0.59288 -0.58190 -0.57076 -0.55934 -0.55494 -0.53463 -0.52943 -0.50997 -0.50537 -0.50307 -0.49709 -0.48502 -0.47942 -0.45942 -0.45339 -0.44741 -0.44172 -0.43480 -0.42772 -0.42292 -0.41458 -0.41003 -0.40645 -0.40126 -0.39973 -0.39588 -0.39064 -0.38522 -0.38157 -0.37080 -0.36849 -0.36588 -0.36368 -0.35982 -0.35493 -0.35159 -0.34823 -0.34351 -0.33960 -0.33337 -0.33006 -0.32757 -0.32438 -0.31767 -0.30617 -0.30209 -0.30184 -0.29746 -0.28773 -0.25922 -0.25745 -0.24508 -0.23790 -0.23373 -0.22211 -0.21234 -0.20759 -0.19871 -0.19653 -0.18780</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="244">-0.07565 -0.06769 -0.04403 -0.04052 -0.03047 -0.02098 -0.00798 -0.00128 0.00748 0.02299 0.03403 0.05450 0.06223 0.06967 0.07900 0.08323 0.08736 0.09304 0.09556 0.10103 0.10492 0.10728 0.10940 0.11632 0.12189 0.12538 0.12983 0.13229 0.13995 0.14336 0.14654 0.15130 0.15460 0.15568 0.16308 0.16472 0.16908 0.17545 0.17824 0.18195 0.18251 0.19330 0.19735 0.20023 0.20889 0.21628 0.21883 0.21946 0.22278 0.23218 0.23955 0.24375 0.24975 0.25679 0.26090 0.26444 0.26772 0.27277 0.27659 0.28118 0.28448 0.28648 0.29627 0.29848 0.30605 0.30905 0.31776 0.32139 0.32259 0.32697 0.33318 0.33508 0.33930 0.34310 0.34977 0.35230 0.35555 0.35836 0.36602 0.36650 0.36845 0.37327 0.37678 0.38115 0.38518 0.39174 0.39582 0.39632 0.40253 0.40749 0.41319 0.41598 0.42273 0.42778 0.43250 0.43747 0.43876 0.44684 0.45426 0.46156 0.46324 0.46507 0.46946 0.47217 0.48458 0.48884 0.49179 0.49955 0.50923 0.51569 0.51974 0.52589 0.53428 0.54596 0.55114 0.55664 0.57395 0.57849 0.58800 0.59166 0.60062 0.60608 0.61206 0.62388 0.63518 0.64274 0.65004 0.65252 0.66098 0.66785 0.67366 0.67595 0.68818 0.69390 0.69740 0.70509 0.71210 0.71508 0.71924 0.73448 0.74260 0.75362 0.75740 0.77829 0.78651 0.79216 0.80074 0.81003 0.82448 0.83124 0.83859 0.84321 0.85800 0.87367 0.89000 0.89108 0.89732 0.90150 0.90861 0.91755 0.92192 0.92952 0.93315 0.95014 0.95880 0.96624 0.97381 0.97746 0.99305 1.00902 1.01265 1.02363 1.03487 1.04256 1.05617 1.05936 1.07291 1.08054 1.09090 1.10788 1.11649 1.12510 1.13138 1.13466 1.14944 1.16142 1.16733 1.19819 1.20181 1.21680 1.23046 1.23318 1.26764 1.27848 1.33972 1.37037 1.37957 1.38900 1.42045 1.47720 1.54423 1.56268 1.57712 1.63489 1.72077 1.72705 1.73809 1.75223 1.77399 5.15768 5.18869 5.26824 7.50004 22.28147 22.35236 22.37024 22.43822 22.45414 22.50112 22.51107 22.53149 22.55556 22.57103 22.58195 22.59543 22.62701 22.64473 22.65221 22.66045 22.66325 22.69303 22.72334 22.74228 22.80718 31.50848 31.52654 31.54558 41.45375 41.50925 41.52203 41.52808 41.55712 41.59232 191.75907</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="360">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2791 2.7647 -6.1971</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1583</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-143.4315 -180.2892 -194.1145</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.8925 2.0256 -8.1387</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">29.1802 -7.6774 -21.5028 12.8925 2.0256 -8.1387</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-42.0808 37.4528 41.4475 -37.2445 -27.4604 37.6535 -65.5555 23.9723 -37.7987 -7.2852</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12960.0710 -3894.3387 -1575.3560 729.3019 387.1546 -13.0547 -357.2960 130.7228 4.2620 -3708.6181 -3082.4390 -934.0105 -168.8074 96.1107 36.1275</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.181887"
                                 y3="-1.526966"
                                 z3="-1.466407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.691128"
                                 y3="1.732966"
                                 z3="1.037686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.886165"
                                 y3="-2.018423"
                                 z3="-0.786838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.140523"
                                 y3="-3.189988"
                                 z3="0.208825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.503296"
                                 y3="0.557318"
                                 z3="2.58482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.313064"
                                 y3="5.638469"
                                 z3="3.187366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.94337"
                                 y3="-1.569325"
                                 z3="-2.613579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.81972"
                                 y3="-0.638897"
                                 z3="0.484422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.67162"
                                 y3="0.444764"
                                 z3="0.577612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.5823"
                                 y3="0.169457"
                                 z3="0.294255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.527409"
                                 y3="-1.358781"
                                 z3="0.409596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.976349"
                                 y3="-0.910291"
                                 z3="-1.958249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.789114"
                                 y3="-0.863922"
                                 z3="-0.584318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.849311"
                                 y3="-0.146446"
                                 z3="1.157158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.234598"
                                 y3="0.583689"
                                 z3="0.937957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.869835"
                                 y3="0.517678"
                                 z3="-2.535931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.547215"
                                 y3="-1.897048"
                                 z3="-2.994423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.573764"
                                 y3="-2.148496"
                                 z3="-0.322831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.4542"
                                 y3="0.745956"
                                 z3="1.340426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.640939"
                                 y3="1.303528"
                                 z3="0.498113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.341997"
                                 y3="2.458699"
                                 z3="1.201734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.291343"
                                 y3="3.759187"
                                 z3="0.650741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.057714"
                                 y3="2.247596"
                                 z3="2.409503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.835353"
                                 y3="-0.191521"
                                 z3="-0.939303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.934493"
                                 y3="4.842908"
                                 z3="1.289233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.705011"
                                 y3="3.317286"
                                 z3="3.053561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.64224"
                                 y3="4.614898"
                                 z3="2.492924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.747408"
                                 y3="-1.279472"
                                 z3="-1.237257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.517561"
                                 y3="-2.153938"
                                 z3="-0.472231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.218444"
                                 y3="-3.01855"
                                 z3="-1.387296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.847643"
                                 y3="-2.637072"
                                 z3="-2.670514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.493089"
                                 y3="-2.353989"
                                 z3="0.868227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.495618"
                                 y3="-0.017682"
                                 z3="-0.621733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.637495"
                                 y3="-0.345302"
                                 z3="2.22259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.856564"
                                 y3="0.847414"
                                 z3="-2.915338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.153894"
                                 y3="0.542457"
                                 z3="-3.375319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.534224"
                                 y3="1.244345"
                                 z3="-1.77627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.944729"
                                 y3="-1.867224"
                                 z3="-3.918789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.585208"
                                 y3="-1.617537"
                                 z3="-3.254429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.538234"
                                 y3="-2.934039"
                                 z3="-2.618809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.653054"
                                 y3="0.560261"
                                 z3="-0.439743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.227445"
                                 y3="1.681812"
                                 z3="-0.469449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.385142"
                                 y3="-2.86663"
                                 z3="-0.631391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.743935"
                                 y3="3.93687"
                                 z3="-0.283252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.091864"
                                 y3="1.242901"
                                 z3="2.837608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.387648"
                                 y3="0.303689"
                                 z3="-1.828324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.885135"
                                 y3="5.848958"
                                 z3="0.852562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.258631"
                                 y3="3.171872"
                                 z3="3.985709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.559698"
                                 y3="-2.156283"
                                 z3="0.614408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.203224"
                                 y3="6.506497"
                                 z3="2.725503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.908507"
                                 y3="-3.819852"
                                 z3="-1.131081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.106128"
                                 y3="-2.984199"
                                 z3="-3.667036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.3061999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,23,25,28H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,29,22,23,25,26,31,24,21,27,28,20,14,13,19,15,11,18,12,10,9,8,6,5,2,3,4,7,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.2,26.1,27.1,29.1/rA:52SO1OO1O1OONNN2CCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s10s19;s20;s21;s21;s10;s22;s23;s6s25s26;s7s24;s28;s29;s7s30;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s3;s22;s23;s24;s25;s26;s29;s6;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1672805 0.0688175 0.0537300</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= 326 328 328 330 330 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 138263 LenC2= 20445 LenP2D= 60331.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 360 RedAO= T EigKep= 6.63D-04 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 335 335 335 335 335 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1823.91804804501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1823.05148471037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.866563334648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.05768486868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.006200158316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.45523763666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397552767981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.48674232159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031504684925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.52936284017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042620518584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53188435770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002521517529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53284033289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000955975194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53291189234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071559449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53292206806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010175714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53283767309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000084394967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53283442376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003249332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53283922667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004802908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53283922685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53283934987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53283935602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53283935645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53283935662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.53283935666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1824.53283936</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.819357485708e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.075927467182e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.875626617245e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2135167944.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      412494 IEndB=      412494 NGot=  4160749568 MDV=  2049104385</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2049104385 LenY=  2048974344</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  64980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">8.96673946e-01 1.08770050e+00 -2.43813123e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003100935 -0.010771730 -0.039584916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005313411 0.022596552 0.046305534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013847150 0.022215503 0.011797716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009698186 -0.036858741 -0.017550856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000627335 -0.015333037 0.036958490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002377986 0.025332951 0.020133789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007918271 0.009117377 -0.036678963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027689781 0.004932039 0.000591855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002242829 -0.006729590 0.004901961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008096262 0.003348143 0.011661318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000864072 -0.010199942 -0.001336261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002416984 0.029974961 -0.003078345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003333815 -0.012466253 0.009729437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037167281 -0.013765833 0.005015278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025598016 -0.009768269 -0.009328648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000683746 0.003636742 0.007621488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006102065 -0.001219426 -0.002510027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004859577 0.021661221 -0.000054947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015125026 0.001635531 -0.021501261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003860803 -0.006747413 0.000111545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003318218 -0.032029700 -0.007056385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002122238 0.009222201 -0.010817135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001123358 0.011791821 0.017698195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024039566 -0.002090488 -0.012836191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001106024 -0.002093708 -0.013392300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000977865 0.001214480 0.016331142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001478307 -0.013608838 -0.004855588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071976605 0.017101517 0.007092152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006560954 -0.010796975 0.029749157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018423442 -0.006909244 0.007202905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040514228 -0.007531113 -0.008887921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001782783 0.000942719 -0.008873868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000082919 0.005369024 0.000858815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004354001 -0.004719035 0.000308656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004280989 0.005182841 0.003654974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001620727 -0.000380061 -0.005010117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004388401 -0.003205910 0.002600948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003832161 0.001404963 -0.003089853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002430060 0.003980860 0.004627086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002672544 -0.004834162 -0.001807406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006351360 0.002095747 -0.005730665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000408381 0.003840296 -0.011023937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011655274 -0.005597770 -0.001283701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000435997 -0.003749652 -0.005530207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000120993 -0.006332125 0.002016358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002125671 -0.000255895 -0.005133558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001061306 0.006390571 -0.005918177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000384746 0.004705673 0.003770983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004573133 0.000595741 0.001646208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002160384 0.012115050 -0.010588464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003881407 -0.001763282 0.002492630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004345853 -0.000646332 -0.001418921</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071976605</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013990835</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58618776284</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58624454219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056779349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58649674351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252201324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58649242817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004315339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58649858933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006161160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58649855070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58649880004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58649881204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58649881253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58649881260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58649881265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</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">-1824.58649881</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.816943644959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.047672026768e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.735764510764e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2135167944.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      412494 IEndB=      412494 NGot=  4160749568 MDV=  2049104385</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2049104385 LenY=  2048974344</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  64980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="360">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string" dictRef="x:label" size="360">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="360">-88.098203 -18.841004 -18.837485 -18.793463 -18.788833 -18.775179 -18.743625 -14.058773 -14.043022 -14.007964 -10.064176 -10.025071 -10.009845 -9.990801 -9.986118 -9.984791 -9.971038 -9.969689 -9.968079 -9.964195 -9.957371 -9.953190 -9.922107 -9.919848 -9.913278 -9.913199 -9.909286 -9.908750 -9.906478 -9.897336 -9.896467 -7.698886 -5.721935 -5.717967 -5.708033 -1.043883 -1.028451 -0.986664 -0.965961 -0.964825 -0.959876 -0.923610 -0.862779 -0.855740 -0.787041 -0.774744 -0.742316 -0.737842 -0.721545 -0.689491 -0.682078 -0.675197 -0.667424 -0.649435 -0.634682 -0.598989 -0.586913 -0.579155 -0.562449 -0.556527 -0.548124 -0.539852 -0.526615 -0.506868 -0.503054 -0.495257 -0.488471 -0.475528 -0.468055 -0.460449 -0.453284 -0.443393 -0.439827 -0.433999 -0.429248 -0.421156 -0.410441 -0.406195 -0.404238 -0.401283 -0.396724 -0.393460 -0.388296 -0.384393 -0.375776 -0.373066 -0.369292 -0.367235 -0.365777 -0.359338 -0.357174 -0.352440 -0.349342 -0.347653 -0.341976 -0.332397 -0.330194 -0.326684 -0.324321 -0.316534 -0.302899 -0.300253 -0.298207 -0.290427 -0.283038 -0.261719 -0.260304 -0.254984 -0.238645 -0.229566 -0.223873 -0.220898 -0.215866 -0.211462 -0.202924 -0.191043 -0.090351 -0.082375 -0.063985 -0.042296 -0.038420 -0.032930 -0.019581 -0.011748 -0.010716 0.014977 0.035593 0.041012 0.049539 0.063433 0.066021 0.069650 0.082470 0.087654 0.090835 0.092483 0.094975 0.102040 0.104474 0.108666 0.110871 0.113639 0.117873 0.121528 0.125956 0.133920 0.136108 0.142591 0.143366 0.146508 0.148537 0.153799 0.156993 0.164264 0.168518 0.170051 0.177518 0.183516 0.186071 0.191815 0.193172 0.201550 0.212687 0.214598 0.215644 0.220671 0.223666 0.229460 0.232571 0.244210 0.247932 0.252837 0.256594 0.261312 0.265282 0.268120 0.270485 0.275828 0.281520 0.285036 0.292036 0.298476 0.301663 0.306944 0.314118 0.320250 0.322972 0.326383 0.328815 0.331208 0.336367 0.340403 0.344281 0.348424 0.353836 0.355375 0.357439 0.363608 0.366102 0.373492 0.375814 0.377065 0.378950 0.385437 0.389150 0.394601 0.395499 0.403004 0.412680 0.416068 0.419108 0.421868 0.426287 0.431803 0.435566 0.436482 0.436778 0.444504 0.451059 0.466699 0.469295 0.472838 0.476584 0.479984 0.487377 0.496136 0.507747 0.512641 0.513298 0.517955 0.524314 0.535593 0.547348 0.557506 0.572723 0.577060 0.580640 0.588706 0.595136 0.601999 0.614034 0.622888 0.628854 0.635339 0.640235 0.651657 0.659167 0.674093 0.676626 0.681697 0.686649 0.693833 0.703296 0.711271 0.718479 0.722750 0.733532 0.737166 0.758219 0.760950 0.766505 0.782444 0.797320 0.801135 0.811958 0.815238 0.821158 0.842838 0.848268 0.857773 0.862105 0.873854 0.878449 0.887049 0.891395 0.897530 0.907327 0.915769 0.921248 0.933470 0.942063 0.950940 0.970301 0.978261 0.982755 0.994575 1.006935 1.011012 1.023696 1.036177 1.055358 1.057769 1.061795 1.070627 1.077148 1.089602 1.111799 1.114109 1.122811 1.125798 1.137467 1.142665 1.149634 1.173470 1.184210 1.195962 1.202321 1.229806 1.239470 1.254624 1.280258 1.355266 1.366591 1.376793 1.389933 1.476310 1.488458 1.536672 1.568562 1.627095 1.697746 1.706168 1.717981 1.721868 1.725670 5.151316 5.173579 5.252670 7.449117 22.286688 22.338230 22.359003 22.423073 22.428920 22.472457 22.497144 22.512269 22.537431 22.555370 22.581209 22.582185 22.609990 22.624642 22.630946 22.636961 22.642640 22.677966 22.702281 22.714971 22.784932 31.476980 31.495445 31.531325 41.446026 41.497084 41.517196 41.522131 41.529332 41.553828 191.692260</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="360">121.096117 29.115900 29.115767 29.116686 29.116965 29.116726 29.117165 22.044214 22.044788 22.046560 15.956326 15.956065 15.956741 15.956717 15.957783 15.961477 15.956645 15.955234 15.956698 15.957462 15.954263 15.955960 15.955705 15.954933 15.955757 15.956053 15.954635 15.955043 15.954867 15.954509 15.954505 18.393208 17.454315 17.459732 17.473002 2.509296 2.491937 2.449659 2.582633 2.847333 2.458564 2.034383 2.088059 1.944942 1.502949 1.555247 1.799830 1.715003 1.677413 1.807575 1.822765 1.610851 1.718244 1.401723 1.777286 1.781445 1.893724 1.643583 1.575890 1.584206 1.612241 1.557835 1.657115 1.662363 1.511170 1.482093 1.445605 1.286851 1.297103 1.477089 1.307378 1.756094 1.701201 1.768972 1.782289 1.520546 1.295471 1.520643 1.646927 1.556065 1.550320 1.530116 1.364263 1.450512 1.384216 1.269358 1.903140 1.444355 1.429204 1.781922 1.758919 1.504068 1.400554 1.745439 1.708225 2.214878 1.355007 1.670865 1.718982 1.794515 2.160704 1.746404 1.719353 1.732955 1.535346 2.395370 1.551930 2.237666 2.068731 1.815298 1.757894 1.651536 1.772360 1.887398 1.845727 1.706178 1.798671 2.347453 2.190539 2.020615 1.956382 1.461114 1.769973 2.096342 1.839641 1.613277 1.469190 1.541818 1.525524 1.643193 1.845738 2.101575 1.544468 1.433680 1.572294 1.434886 1.496893 1.761847 1.336806 1.498681 1.288563 1.469727 1.430050 1.570946 1.343193 1.172241 1.854323 1.349826 1.837900 1.881314 1.794215 1.799125 1.390553 1.412598 1.458675 1.409192 1.419582 1.735257 1.367446 1.544181 1.452969 1.617141 1.435055 1.738052 1.300417 1.656449 1.760597 1.531744 1.957079 1.811474 1.768761 1.415623 1.336387 1.896993 1.510037 1.700281 1.735591 1.820252 1.804983 1.630216 1.507253 1.685084 1.684973 1.643917 1.765057 1.510043 1.531550 1.531454 1.725661 2.092551 1.810407 1.437421 1.576169 2.118956 1.845195 1.847348 1.963311 2.027308 1.875784 1.867961 1.949790 1.759318 1.740698 2.123439 2.036700 1.614635 1.675385 2.170311 2.083326 2.000066 2.165832 1.847869 1.902445 2.215143 1.971141 2.071780 2.174992 2.047195 2.878957 2.010540 2.086116 2.211245 1.996407 2.213604 2.026587 2.251860 2.379401 2.093546 2.388003 2.247234 2.414386 3.057415 2.386370 2.300346 2.353122 2.143137 2.414847 2.396867 2.436156 2.558732 2.374676 2.349637 3.303622 2.385119 2.323932 2.517823 2.616165 2.223384 2.451478 2.473160 2.569464 2.313345 2.365433 2.460346 2.243703 2.440196 2.520108 2.589326 2.310851 2.450736 2.602770 2.789451 2.619947 2.683565 2.710265 2.700249 2.757293 2.839705 2.750383 2.836263 2.784995 2.729387 2.786851 2.780946 2.815198 2.849132 2.840763 2.847173 2.824685 2.836923 2.803303 2.965100 2.881693 2.854268 2.897477 2.946662 2.953857 2.957903 2.987817 2.922208 2.835351 2.755613 3.035785 2.869081 2.887858 2.862739 2.916711 2.778017 2.690933 2.718490 2.686823 2.738459 2.775482 2.852607 2.771030 2.659998 2.811977 2.849315 3.012293 2.880358 3.025571 2.823577 3.033957 2.834540 3.209082 3.153804 3.474509 4.020899 4.099298 4.820845 5.143058 5.149492 5.085845 5.309537 5.082875 13.891635 13.841938 13.857047 29.740354 57.409229 57.406902 57.410659 57.403393 57.405921 57.400639 57.401832 57.410019 57.404336 57.404877 57.397040 57.403560 57.393097 57.393872 57.372238 57.397595 57.392490 57.391870 57.385613 57.398062 57.383449 80.074329 80.074366 80.068191 105.852601 105.844127 105.841205 105.845667 105.843373 105.844488 495.251276</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.816943644959D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT29558.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 05:00:36 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="360">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="360">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        x3="4.85656405"
                        y3="0.84741406"
                        z3="-2.9153375"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.15389368"
                        y3="0.54245694"
                        z3="-3.3753192"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.53422355"
                        y3="1.24434531"
                        z3="-1.77626955"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.94472921"
                        y3="-1.86722365"
                        z3="-3.91878875"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.58520791"
                        y3="-1.61753693"
                        z3="-3.25442922"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.53823378"
                        y3="-2.93403921"
                        z3="-2.61880856"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.65305421"
                        y3="0.56026107"
                        z3="-0.43974326"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.22744455"
                        y3="1.68181236"
                        z3="-0.46944894"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.38514245"
                        y3="-2.86663041"
                        z3="-0.63139055"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.74393543"
                        y3="3.93687033"
                        z3="-0.28325162"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.09186382"
                        y3="1.24290067"
                        z3="2.83760828"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.38764757"
                        y3="0.30368852"
                        z3="-1.82832366"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.88513543"
                        y3="5.84895797"
                        z3="0.8525621"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.25863113"
                        y3="3.17187211"
                        z3="3.98570901"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.55969817"
                        y3="-2.15628329"
                        z3="0.6144077"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.20322427"
                        y3="6.50649661"
                        z3="2.72550349"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.90850732"
                        y3="-3.81985153"
                        z3="-1.13108144"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.10612827"
                        y3="-2.98419928"
                        z3="-3.6670356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.3061999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,23,25,28H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,29,22,23,25,26,31,24,21,27,28,20,14,13,19,15,11,18,12,10,9,8,6,5,2,3,4,7,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.2,26.1,27.1,29.1/rA:52SO1OO1O1OONNN2CCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s10s19;s20;s21;s21;s10;s22;s23;s6s25s26;s7s24;s28;s29;s7s30;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s3;s22;s23;s24;s25;s26;s29;s6;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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000072000</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H21N3O6S)]</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="S"
                        id="a1"
                        x3="2.18189"
                        y3="-1.52697"
                        z3="-1.46641"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.69113"
                        y3="1.73297"
                        z3="1.03769"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.88617"
                        y3="-2.01842"
                        z3="-0.78684"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.14052"
                        y3="-3.18999"
                        z3="0.20883"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.5033"
                        y3="0.55732"
                        z3="2.58482"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.31306"
                        y3="5.63847"
                        z3="3.18737"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.94337"
                        y3="-1.56933"
                        z3="-2.61358"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.81972"
                        y3="-0.6389"
                        z3="0.48442"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.67162"
                        y3="0.44476"
                        z3="0.57761"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.5823"
                        y3="0.16946"
                        z3="0.29426"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.52741"
                        y3="-1.35878"
                        z3="0.4096"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.97635"
                        y3="-0.91029"
                        z3="-1.95825"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.78911"
                        y3="-0.86392"
                        z3="-0.58432"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.84931"
                        y3="-0.14645"
                        z3="1.15716"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2346"
                        y3="0.58369"
                        z3="0.93796"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.86984"
                        y3="0.51768"
                        z3="-2.53593"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.54722"
                        y3="-1.89705"
                        z3="-2.99442"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.57376"
                        y3="-2.1485"
                        z3="-0.32283"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.4542"
                        y3="0.74596"
                        z3="1.34043"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.64094"
                        y3="1.30353"
                        z3="0.49811"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.3420"
                        y3="2.4587"
                        z3="1.20173"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.29134"
                        y3="3.75919"
                        z3="0.65074"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.05771"
                        y3="2.2476"
                        z3="2.4095"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.83535"
                        y3="-0.19152"
                        z3="-0.9393"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.93449"
                        y3="4.84291"
                        z3="1.28923"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.70501"
                        y3="3.31729"
                        z3="3.05356"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.64224"
                        y3="4.6149"
                        z3="2.49292"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.74741"
                        y3="-1.27947"
                        z3="-1.23726"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.51756"
                        y3="-2.15394"
                        z3="-0.47223"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.21844"
                        y3="-3.01855"
                        z3="-1.3873"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.84764"
                        y3="-2.63707"
                        z3="-2.67051"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.49309"
                        y3="-2.35399"
                        z3="0.86823"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.49562"
                        y3="-0.01768"
                        z3="-0.62173"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.6375"
                        y3="-0.3453"
                        z3="2.22259"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.85656"
                        y3="0.84741"
                        z3="-2.91534"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.15389"
                        y3="0.54246"
                        z3="-3.37532"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.53422"
                        y3="1.24435"
                        z3="-1.77627"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.94473"
                        y3="-1.86722"
                        z3="-3.91879"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.58521"
                        y3="-1.61754"
                        z3="-3.25443"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.53823"
                        y3="-2.93404"
                        z3="-2.61881"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.65305"
                        y3="0.56026"
                        z3="-0.43974"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.22745"
                        y3="1.68181"
                        z3="-0.46945"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.38514"
                        y3="-2.86663"
                        z3="-0.63139"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.74394"
                        y3="3.93687"
                        z3="-0.28325"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.09186"
                        y3="1.2429"
                        z3="2.83761"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.38765"
                        y3="0.30369"
                        z3="-1.82832"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.88514"
                        y3="5.84896"
                        z3="0.85256"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.25863"
                        y3="3.17187"
                        z3="3.98571"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.5597"
                        y3="-2.15628"
                        z3="0.61441"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.20322"
                        y3="6.5065"
                        z3="2.7255"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.90851"
                        y3="-3.81985"
                        z3="-1.13108"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.10613"
                        y3="-2.9842"
                        z3="-3.66704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
               </bondArray>
               <formula concise="C 21 H 21 N 3 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.3061999999997</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/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,23,25,28H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,29,22,23,25,26,31,24,21,27,28,20,14,13,19,15,11,18,12,10,9,8,6,5,2,3,4,7,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.2,26.1,27.1,29.1/rA:52SO1OO1O1OONNN2CCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s10s19;s20;s21;s21;s10;s22;s23;s6s25s26;s7s24;s28;s29;s7s30;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s3;s22;s23;s24;s25;s26;s29;s6;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-28079.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=000072000-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000072000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000191 0.000054 0.073278 0.023986</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">-9.389552e-06</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">3099.4256472373</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">840</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">116</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H21N3O6S</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="S"
                                 id="a1"
                                 x3="2.730254"
                                 y3="1.174411"
                                 z3="0.35624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.350454"
                                 y3="-3.185028"
                                 z3="0.193479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="7.021523"
                                 y3="-0.826917"
                                 z3="-0.286624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.67245"
                                 y3="0.257155"
                                 z3="-1.840962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.325599"
                                 y3="-1.343324"
                                 z3="-1.919274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.791831"
                                 y3="-3.776487"
                                 z3="0.293305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.547356"
                                 y3="4.420437"
                                 z3="1.024609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.468553"
                                 y3="-1.202772"
                                 z3="-0.683382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.199853"
                                 y3="-0.707095"
                                 z3="-0.279094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.577897"
                                 y3="1.032156"
                                 z3="-0.335536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.585403"
                                 y3="-0.082271"
                                 z3="-1.081407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.22475"
                                 y3="0.213433"
                                 z3="1.184065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.653077"
                                 y3="-0.88907"
                                 z3="0.11101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.362923"
                                 y3="-1.078461"
                                 z3="-1.041798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.388045"
                                 y3="-2.091705"
                                 z3="-0.391699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.716717"
                                 y3="-0.489126"
                                 z3="2.461746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.326764"
                                 y3="1.240868"
                                 z3="1.505278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.786751"
                                 y3="-0.415197"
                                 z3="-0.79696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.090159"
                                 y3="-0.849463"
                                 z3="-0.784734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.193622"
                                 y3="-0.311435"
                                 z3="0.175278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.406269"
                                 y3="-1.232659"
                                 z3="0.217912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.7303"
                                 y3="-1.922398"
                                 z3="1.408161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.227952"
                                 y3="-1.406448"
                                 z3="-0.926708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.412521"
                                 y3="2.053876"
                                 z3="0.467424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.850258"
                                 y3="-2.781495"
                                 z3="1.466577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.347588"
                                 y3="-2.256369"
                                 z3="-0.880971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.65757"
                                 y3="-2.944091"
                                 z3="0.316109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.767763"
                                 y3="3.40044"
                                 z3="0.061434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.297893"
                                 y3="3.970895"
                                 z3="-1.094695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.416034"
                                 y3="5.387128"
                                 z3="-0.857078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.953763"
                                 y3="5.622194"
                                 z3="0.43161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.829614"
                                 y3="0.424236"
                                 z3="-2.022561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.983325"
                                 y3="-1.793822"
                                 z3="0.648626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.021881"
                                 y3="-1.401392"
                                 z3="-2.041278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.564894"
                                 y3="-0.953416"
                                 z3="3.001505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.236973"
                                 y3="0.238895"
                                 z3="3.1382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.982495"
                                 y3="-1.280122"
                                 z3="2.231511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.965508"
                                 y3="1.961429"
                                 z3="2.259344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.214922"
                                 y3="0.728973"
                                 z3="1.920366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.626918"
                                 y3="1.810944"
                                 z3="0.610047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.353754"
                                 y3="-0.24979"
                                 z3="0.624168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.757918"
                                 y3="-0.258042"
                                 z3="1.203658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.756423"
                                 y3="-0.496817"
                                 z3="-0.872757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.10575"
                                 y3="-1.796041"
                                 z3="2.301212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.97363"
                                 y3="-0.876993"
                                 z3="-1.848039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.006071"
                                 y3="1.965325"
                                 z3="1.498438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.089544"
                                 y3="-3.313933"
                                 z3="2.396365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.989412"
                                 y3="-2.402867"
                                 z3="-1.754549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.563452"
                                 y3="3.419765"
                                 z3="-1.99375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.919638"
                                 y3="-4.219857"
                                 z3="1.168487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.794188"
                                 y3="6.136841"
                                 z3="-1.549067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.84828"
                                 y3="6.511514"
                                 z3="1.046713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a50" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a31 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 21 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">422.3061999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,23,25,28H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,29,22,23,25,26,31,24,21,27,28,20,14,13,19,15,11,18,12,10,9,8,6,5,2,3,4,7,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.2,26.1,27.1,29.1/rA:52SO1OO1O1OONNN2CCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s10s19;s20;s21;s21;s10;s22;s23;s6s25s26;s7s24;s28;s29;s7s30;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s3;s22;s23;s24;s25;s26;s29;s6;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1672805 0.0688175 0.0537300</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 138263 LenC2= 20445 LenP2D= 60331.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 360 RedAO= T EigKep= 6.63D-04 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 335 335 335 335 335 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1823.99591090607</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1823.10945906379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.886451842279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.07635617739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.966897113601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.50386049029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.427504312904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.55121999698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047359506690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58232933486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031109337881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58498181116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002652476292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58596151301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000979701850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58604359491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082081900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58606086529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017270383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58645018700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389321713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58644371231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006474695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58645219701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008484699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58645215434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58645231624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58645232383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58645232424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58645232451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1824.58645232457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-1824.58645232</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.816943998699e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.047672154142e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.735765443158e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=2135168536.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      413086 IEndB=      413086 NGot=  4160749568 MDV=  2049103793</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2049103793 LenY=  2048973752</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  64980 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160748684 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=2134771066.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 64980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 2.83D-14 1.00D-09 XBig12= 7.41D+02 1.80D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 2.83D-14 1.00D-09 XBig12= 2.77D+02 2.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 2.83D-14 1.00D-09 XBig12= 1.04D+00 9.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 2.83D-14 1.00D-09 XBig12= 7.29D-04 2.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 4 Test12= 2.83D-14 1.00D-09 XBig12= 1.47D-07 4.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.83D-14 1.00D-09 XBig12= 1.06D-11 2.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.83D-14 1.00D-09 XBig12= 2.53D-15 4.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 773 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 300.01 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">326.530 25.739 336.104 23.751 -9.719 237.387</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">488.676 44.927 624.360 79.028 -19.892 517.506</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">PT6310.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 05:14:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-88.09819 -18.84100 -18.83747 -18.79345 -18.78882 -18.77518 -18.74362 -14.05878 -14.04300 -14.00796 -10.06418 -10.02507 -10.00983 -9.99081 -9.98612 -9.98481 -9.97103 -9.96969 -9.96807 -9.96418 -9.95737 -9.95318 -9.92209 -9.91985 -9.91328 -9.91320 -9.90927 -9.90874 -9.90647 -9.89733 -9.89646 -7.69887 -5.72192 -5.71796 -5.70802 -1.04388 -1.02845 -0.98666 -0.96595 -0.96482 -0.95987 -0.92361 -0.86277 -0.85574 -0.78705 -0.77473 -0.74231 -0.73784 -0.72154 -0.68949 -0.68208 -0.67519 -0.66742 -0.64944 -0.63468 -0.59899 -0.58691 -0.57915 -0.56244 -0.55652 -0.54812 -0.53985 -0.52661 -0.50687 -0.50305 -0.49526 -0.48846 -0.47552 -0.46806 -0.46045 -0.45328 -0.44339 -0.43983 -0.43400 -0.42925 -0.42115 -0.41044 -0.40619 -0.40423 -0.40128 -0.39672 -0.39346 -0.38829 -0.38439 -0.37577 -0.37306 -0.36929 -0.36723 -0.36578 -0.35933 -0.35717 -0.35244 -0.34933 -0.34765 -0.34197 -0.33239 -0.33019 -0.32668 -0.32432 -0.31653 -0.30289 -0.30025 -0.29821 -0.29042 -0.28303 -0.26171 -0.26030 -0.25498 -0.23865 -0.22956 -0.22387 -0.22089 -0.21586 -0.21145 -0.20292 -0.19104</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="244">-0.09036 -0.08237 -0.06398 -0.04229 -0.03842 -0.03293 -0.01958 -0.01175 -0.01071 0.01499 0.03560 0.04101 0.04954 0.06343 0.06603 0.06966 0.08247 0.08767 0.09084 0.09249 0.09498 0.10204 0.10449 0.10867 0.11088 0.11364 0.11787 0.12153 0.12596 0.13393 0.13611 0.14258 0.14337 0.14651 0.14854 0.15381 0.15700 0.16426 0.16852 0.17006 0.17752 0.18352 0.18608 0.19182 0.19318 0.20155 0.21270 0.21460 0.21566 0.22068 0.22368 0.22947 0.23258 0.24422 0.24793 0.25284 0.25661 0.26131 0.26532 0.26814 0.27050 0.27585 0.28151 0.28505 0.29210 0.29849 0.30167 0.30695 0.31413 0.32027 0.32297 0.32637 0.32882 0.33121 0.33638 0.34044 0.34431 0.34844 0.35384 0.35540 0.35745 0.36360 0.36617 0.37352 0.37580 0.37712 0.37899 0.38546 0.38919 0.39463 0.39552 0.40303 0.41273 0.41612 0.41914 0.42190 0.42633 0.43182 0.43558 0.43646 0.43679 0.44450 0.45107 0.46668 0.46930 0.47283 0.47658 0.47998 0.48739 0.49616 0.50777 0.51263 0.51329 0.51796 0.52433 0.53560 0.54734 0.55751 0.57273 0.57705 0.58064 0.58871 0.59512 0.60201 0.61406 0.62289 0.62888 0.63535 0.64025 0.65167 0.65918 0.67409 0.67663 0.68171 0.68666 0.69385 0.70332 0.71128 0.71849 0.72275 0.73353 0.73719 0.75824 0.76097 0.76652 0.78245 0.79731 0.80112 0.81195 0.81523 0.82113 0.84283 0.84828 0.85778 0.86209 0.87385 0.87847 0.88706 0.89138 0.89754 0.90733 0.91577 0.92125 0.93347 0.94207 0.95094 0.97031 0.97826 0.98277 0.99459 1.00694 1.01100 1.02370 1.03619 1.05535 1.05778 1.06184 1.07062 1.07714 1.08963 1.11179 1.11411 1.12281 1.12581 1.13748 1.14267 1.14963 1.17349 1.18422 1.19599 1.20233 1.22979 1.23946 1.25463 1.28026 1.35527 1.36659 1.37682 1.38994 1.47634 1.48847 1.53669 1.56858 1.62711 1.69774 1.70619 1.71799 1.72189 1.72571 5.15134 5.17359 5.25266 7.44913 22.28669 22.33824 22.35900 22.42308 22.42892 22.47247 22.49714 22.51226 22.53744 22.55537 22.58121 22.58219 22.60999 22.62464 22.63093 22.63697 22.64264 22.67798 22.70228 22.71498 22.78494 31.47700 31.49544 31.53133 41.44604 41.49709 41.51721 41.52214 41.52933 41.55384 191.69227</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">S O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.173141 -0.166713 -0.413754 -0.200272 -0.232426 -0.433161 -0.239377 -0.081987 -0.356872 -0.023848 -0.471734 -0.118997 -0.177565 -0.148083 0.104914 -0.675553 -0.672306 0.176728 0.259559 -0.454676 0.523151 -0.431315 -0.307016 -0.296086 -0.385251 -0.356615 0.283861 0.310461 -0.354425 -0.252402 -0.159902 0.332786 0.303098 0.312510 0.222364 0.234666 0.258459 0.233941 0.230562 0.252048 0.312808 0.162944 0.387123 0.224504 0.272409 0.216588 0.217180 0.249404 0.282932 0.351689 0.257650 0.262857</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O O O O O O N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.173141 -0.166713 -0.026630 -0.200272 -0.232426 -0.081472 -0.239377 -0.081987 -0.044065 -0.023848 -0.138949 -0.118997 0.125533 0.164427 0.104914 0.039936 0.044244 0.176728 0.259559 -0.291732 0.523151 -0.206811 -0.034607 -0.079497 -0.168071 -0.107211 0.283861 0.310461 -0.071493 0.005248 0.102955</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.56698148e+00 1.59298960e+00 2.00971520e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.26530478e+02 2.57393336e+01 3.36104055e+02 2.37509615e+01 -9.71851693e+00 2.37387268e+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">-7.0355 -2.1586 -0.0014 -0.0012 -0.0011 3.4701 9.5248 15.8484 23.3708</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="150">6.2173 15.6037 22.8189 25.6860 34.0171 39.1840 44.8808 57.4346 59.8374 67.2652 79.4260 100.3350 108.7799 119.3921 138.5095 141.4437 166.6080 194.5832 202.9889 225.2785 245.4712 247.8988 265.5152 277.5356 287.5597 299.9918 307.0423 318.7799 333.2561 341.9580 354.7661 360.3738 372.1555 382.4555 401.3812 410.4016 426.5817 467.3027 474.5789 489.3994 510.5194 528.9759 557.8598 573.2106 583.7438 588.1826 616.5840 617.3421 630.4007 634.7558 642.1565 682.2014 689.2352 712.0655 732.8683 737.2514 739.3367 753.2731 770.7997 794.9949 801.8482 827.8322 832.1676 838.7057 861.1905 862.8418 870.2382 894.3109 897.7422 904.9734 915.1245 924.7214 937.2144 944.9137 955.0827 958.2010 967.0034 978.2634 985.7297 1004.8809 1010.6987 1011.3059 1035.8746 1053.2029 1071.2233 1104.3862 1115.3745 1127.6279 1136.0211 1142.8435 1166.5905 1171.2543 1177.1088 1179.2374 1189.3059 1197.2379 1200.9958 1217.4351 1231.8804 1237.2973 1244.2210 1246.9932 1265.5710 1276.6769 1280.4501 1298.1996 1314.4075 1337.1131 1355.5280 1360.6715 1379.1029 1387.4315 1399.5716 1405.4255 1429.7507 1458.1111 1466.5567 1467.0067 1473.7353 1476.8975 1487.4533 1502.7731 1569.9881 1597.6170 1611.8209 1625.3461 1636.0708 1668.8703 1728.1667 2877.2187 2949.6171 2979.0844 2988.1771 3048.6512 3067.8855 3075.0372 3084.6462 3098.3177 3102.3485 3109.1737 3126.0017 3133.0501 3162.7283 3187.1456 3224.8695 3244.9300 3268.0041 3506.8295 3507.7828 3581.3550</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">7.4005 6.2689 6.0269 6.3175 4.3485 4.7303 7.7419 5.7372 10.0237 6.8471 7.9852 7.0181 7.5543 4.9720 6.4222 5.8451 6.5505 5.9284 4.7717 6.6391 3.3000 2.4816 1.5836 5.1960 2.5715 1.6558 2.9395 3.9724 4.4402 3.9287 1.1276 5.4004 6.7449 3.7710 4.0436 2.9364 6.1198 6.1365 6.3265 4.4190 3.1287 4.1406 3.6067 4.5271 3.2504 3.0951 1.7198 1.5592 6.5919 3.4241 4.4027 3.8860 3.6503 6.0953 4.5990 1.5769 3.3528 5.1938 6.9693 1.6665 3.4710 2.1550 1.3236 2.7013 4.2608 4.3686 6.4882 1.5009 3.4453 3.4465 1.8847 2.1523 2.3585 1.5156 2.2882 1.7247 4.5419 1.9889 3.3932 2.7401 1.5087 1.5478 2.6214 3.0952 2.5634 1.4451 1.7761 2.5913 1.5890 1.3684 1.5950 2.5963 2.1786 1.1405 1.6464 2.2958 2.0553 1.7432 1.6420 1.6814 1.5878 2.8975 1.6884 1.9290 1.4588 1.5595 1.7830 1.4327 2.1365 1.9375 1.9973 1.1927 5.8917 1.1903 2.6156 1.0494 1.1916 3.0964 1.6017 1.1340 1.0472 2.7312 6.4389 6.5581 7.5000 6.5129 7.2408 8.9878 12.7523 1.0822 1.0855 1.0375 1.0365 1.0839 1.0862 1.0964 1.0986 1.1006 1.1003 1.0870 1.0910 1.0967 1.0893 1.0966 1.0915 1.0994 1.1083 1.0642 1.0774 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0002 0.0009 0.0018 0.0025 0.0030 0.0043 0.0092 0.0112 0.0211 0.0183 0.0297 0.0416 0.0527 0.0418 0.0726 0.0689 0.1071 0.1323 0.1158 0.1985 0.1172 0.0899 0.0658 0.2358 0.1253 0.0878 0.1633 0.2378 0.2905 0.2707 0.0836 0.4132 0.5504 0.3250 0.3838 0.2914 0.6561 0.7895 0.8395 0.6236 0.4804 0.6826 0.6613 0.8764 0.6526 0.6309 0.3852 0.3501 1.5434 0.8129 1.0697 1.0656 1.0217 1.8209 1.4554 0.5050 1.0798 1.7364 2.4396 0.6206 1.3149 0.8701 0.5401 1.1195 1.8618 1.9162 2.8950 0.7072 1.6360 1.6630 0.9299 1.0844 1.2206 0.7973 1.2298 0.9330 2.5023 1.1214 1.9426 1.6302 0.9080 0.9327 1.6573 2.0229 1.7331 1.0385 1.3018 1.9414 1.2083 1.0531 1.2789 2.0985 1.7785 0.9344 1.3721 1.9389 1.7466 1.5222 1.4681 1.5166 1.4482 2.6546 1.5933 1.8524 1.4092 1.5485 1.8149 1.5092 2.3130 2.1135 2.2382 1.3527 6.7996 1.3852 3.1502 1.3146 1.5100 3.9262 2.0496 1.4574 1.3650 3.6341 9.3510 9.8621 11.4801 10.1372 11.4193 14.7486 22.4393 5.2782 5.5644 5.4253 5.4531 5.9354 6.0234 6.1084 6.1591 6.2250 6.2393 6.1909 6.2815 6.3427 6.4197 6.5630 6.6880 6.8207 6.9740 7.7108 7.8109 8.0555</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.6296 0.7966 0.3082 0.6693 0.3924 0.3576 0.2082 0.4730 1.3306 1.1764 3.4696 5.5259 4.7093 2.6359 1.2980 2.2178 0.8428 9.2661 1.6056 0.9768 2.2065 4.1412 0.0371 0.2635 6.9019 11.9817 3.6321 28.5011 4.7197 0.2461 139.2193 11.9426 0.3146 1.1549 14.1724 1.6337 3.6504 2.3334 1.6357 51.7740 22.1565 10.9623 64.5285 1.9796 46.9870 8.5523 15.7310 99.9808 8.3405 23.4625 1.2316 63.3019 5.6356 24.7781 1.6360 97.3176 17.0310 10.7911 11.7175 25.8625 12.7588 7.2920 31.7154 17.7829 7.8463 25.3276 5.2686 0.0605 18.2848 3.9488 8.6504 6.4131 13.0592 3.3900 3.0732 6.4033 16.0271 5.3481 9.9184 7.6634 19.7216 21.3825 90.9679 29.9143 270.9386 54.0352 118.8310 0.8147 3.1808 253.6752 24.3010 7.1772 21.6519 13.2098 14.3104 17.1261 12.7316 51.6487 12.6480 8.2384 2.2846 36.5307 99.8250 150.7318 26.6541 10.6611 41.2974 33.6683 15.0348 30.6391 12.4399 20.8924 23.6138 14.9117 18.7195 6.3064 24.1581 35.2380 367.3210 98.2354 13.9649 58.3136 1.0152 10.7516 151.5234 72.7618 155.2248 174.7877 339.2085 74.9346 41.3749 16.2987 22.1780 34.3746 0.5921 15.5275 17.3371 7.4729 20.5077 19.9261 3.1027 18.6033 6.8052 1.2592 4.2171 0.4291 0.0814 40.8594 40.3161 44.8078</array>
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                        x3="3.976349"
                        y3="-0.910291"
                        z3="-1.958249"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.789114"
                        y3="-0.863922"
                        z3="-0.584318"/>
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                        id="a14"
                        x3="1.849311"
                        y3="-0.146446"
                        z3="1.157158"/>
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                        id="a15"
                        x3="3.234598"
                        y3="0.583689"
                        z3="0.937957"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.869835"
                        y3="0.517678"
                        z3="-2.535931"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.547215"
                        y3="-1.897048"
                        z3="-2.994423"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.573764"
                        y3="-2.148496"
                        z3="-0.322831"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.4542"
                        y3="0.745956"
                        z3="1.340426"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.640939"
                        y3="1.303528"
                        z3="0.498113"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.341997"
                        y3="2.458699"
                        z3="1.201734"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.291343"
                        y3="3.759187"
                        z3="0.650741"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.057714"
                        y3="2.247596"
                        z3="2.409503"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.835353"
                        y3="-0.191521"
                        z3="-0.939303"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.934493"
                        y3="4.842908"
                        z3="1.289233"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.705011"
                        y3="3.317286"
                        z3="3.053561"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.64224"
                        y3="4.614898"
                        z3="2.492924"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.747408"
                        y3="-1.279472"
                        z3="-1.237257"/>
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                        id="a29"
                        x3="-4.517561"
                        y3="-2.153938"
                        z3="-0.472231"/>
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                        id="a30"
                        x3="-5.218444"
                        y3="-3.01855"
                        z3="-1.387296"/>
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                        id="a31"
                        x3="-4.847643"
                        y3="-2.637072"
                        z3="-2.670514"/>
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                        id="a32"
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                        y3="-2.353989"
                        z3="0.868227"/>
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                        id="a33"
                        x3="5.495618"
                        y3="-0.017682"
                        z3="-0.621733"/>
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                        id="a34"
                        x3="1.637495"
                        y3="-0.345302"
                        z3="2.22259"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.856564"
                        y3="0.847414"
                        z3="-2.915338"/>
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                        id="a36"
                        x3="3.153894"
                        y3="0.542457"
                        z3="-3.375319"/>
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                        id="a37"
                        x3="3.534224"
                        y3="1.244345"
                        z3="-1.77627"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.944729"
                        y3="-1.867224"
                        z3="-3.918789"/>
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                        id="a39"
                        x3="5.585208"
                        y3="-1.617537"
                        z3="-3.254429"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.538234"
                        y3="-2.934039"
                        z3="-2.618809"/>
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                        id="a41"
                        x3="0.653054"
                        y3="0.560261"
                        z3="-0.439743"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.227445"
                        y3="1.681812"
                        z3="-0.469449"/>
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                        id="a43"
                        x3="7.385142"
                        y3="-2.86663"
                        z3="-0.631391"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.743935"
                        y3="3.93687"
                        z3="-0.283252"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.091864"
                        y3="1.242901"
                        z3="2.837608"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.387648"
                        y3="0.303689"
                        z3="-1.828324"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.885135"
                        y3="5.848958"
                        z3="0.852562"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.258631"
                        y3="3.171872"
                        z3="3.985709"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.559698"
                        y3="-2.156283"
                        z3="0.614408"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.203224"
                        y3="6.506497"
                        z3="2.725503"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.908507"
                        y3="-3.819852"
                        z3="-1.131081"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.106128"
                        y3="-2.984199"
                        z3="-3.667036"/>
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               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a50" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">422.3061999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H21N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-10,14-16,19,23,25,28H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,30,29,22,23,25,26,31,24,21,27,28,20,14,13,19,15,11,18,12,10,9,8,6,5,2,3,4,7,1/E:(1,2)(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.3,22.2,26.1,27.1,29.1/rA:52SO1OO1O1OONNN2CCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s8;s1;s8s12;s9s11;s2s8s14;s12;s12;s3s4s13;s5s9;s10s19;s20;s21;s21;s10;s22;s23;s6s25s26;s7s24;s28;s29;s7s30;s11;s13;s14;s16;s16;s16;s17;s17;s17;s9;s20;s3;s22;s23;s24;s25;s26;s29;s6;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
