<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000174616</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.8875"
                        y3="-3.4936"
                        z3="1.1862"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7907"
                        y3="2.6365"
                        z3="0.3394"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.0346"
                        y3="-2.1236"
                        z3="-0.5826"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.2126"
                        y3="-4.1183"
                        z3="-0.2872"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.1531"
                        y3="-3.0677"
                        z3="1.7602"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.0210"
                        y3="-4.4206"
                        z3="1.8931"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.5066"
                        y3="-0.4354"
                        z3="-1.8897"/>
                  <atom elementType="N" id="a8" x3="0.4562" y3="1.5781" z3="1.1392"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.9213"
                        y3="-3.4190"
                        z3="0.1616"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.8862"
                        y3="1.1072"
                        z3="-0.7689"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.5151"
                        y3="0.2832"
                        z3="0.3910"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.1006"
                        y3="-0.9615"
                        z3="0.1500"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2024"
                        y3="0.3559"
                        z3="0.8722"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.3732"
                        y3="-2.1334"
                        z3="0.3899"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.0652"
                        y3="-2.0564"
                        z3="0.8692"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6554"
                        y3="1.4364"
                        z3="-0.3652"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.2411"
                        y3="0.1917"
                        z3="-0.6059"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2710"
                        y3="1.5276"
                        z3="0.1416"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.4850"
                        y3="-1.0527"
                        z3="-0.3573"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.5189"
                        y3="-0.8145"
                        z3="1.1098"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.3829"
                        y3="2.6083"
                        z3="-0.6049"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.5541"
                        y3="0.1189"
                        z3="-1.0865"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.8084"
                        y3="1.9600"
                        z3="1.0884"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.6910"
                        y3="2.5313"
                        z3="-1.0837"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.2753"
                        y3="1.2893"
                        z3="-1.3242"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.6782"
                        y3="1.3451"
                        z3="0.1843"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.2890"
                        y3="2.9555"
                        z3="1.9429"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.0201"
                        y3="1.7233"
                        z3="0.1351"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.6306"
                        y3="3.3336"
                        z3="1.8937"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.4961"
                        y3="2.7177"
                        z3="0.9897"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.5952"
                        y3="0.0971"
                        z3="-1.6997"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.8333"
                        y3="-0.2924"
                        z3="-2.4934"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.5662"
                        y3="-1.4077"
                        z3="-3.4881"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.5251"
                        y3="-0.7587"
                        z3="1.5137"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.1628"
                        y3="2.3108"
                        z3="1.4730"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.9523"
                        y3="3.5900"
                        z3="-0.4265"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.0348"
                        y3="-0.8357"
                        z3="-1.2826"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.3764"
                        y3="-4.2562"
                        z3="0.3090"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.8647"
                        y3="-3.5180"
                        z3="-0.1855"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.2548"
                        y3="3.4409"
                        z3="-1.2695"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.2939"
                        y3="1.2323"
                        z3="-1.6970"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.2577"
                        y3="0.6076"
                        z3="-0.4831"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.6253"
                        y3="3.4427"
                        z3="2.6528"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.0014"
                        y3="4.1075"
                        z3="2.5594"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.5392"
                        y3="3.0224"
                        z3="0.9625"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.7401"
                        y3="-3.5385"
                        z3="-0.8856"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.8480"
                        y3="1.4394"
                        z3="-0.7423"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.1962"
                        y3="0.5948"
                        z3="-3.0247"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.6116"
                        y3="-0.6086"
                        z3="-1.7895"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.2122"
                        y3="-2.3109"
                        z3="-2.9802"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.4807"
                        y3="-1.6584"
                        z3="-4.0343"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.8036"
                        y3="-1.1112"
                        z3="-4.2159"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
               </bondArray>
               <formula concise="C 23 H 19 N 3 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3275999999997</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/C23H19N3O6S/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29/h3-11,25-26,30H,2,24H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,24,25,29,27,30,21,22,26,20,23,28,16,17,13,15,31,11,12,14,18,19,9,8,10,7,2,3,4,5,6,1/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,31.1,32.1/rA:52SO1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s11;s8s11;s9s12;s1s14;;s16;s2s11s16;s3s12s17;s13s15;s16;s17;s8;s21;s22s24;s23;s23;s10s26;s27;s28s29;s7s10;s31;s32;s20;s8;s21;s22;s9;s9;s24;s25;s26;s27;s29;s30;s4;s10;s32;s32;s33;s33;s33;/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-30059.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=000174616.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000174616</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 12 12 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 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</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 0 0 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 1 1 2 3 4 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 16 16 16 17 17 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 29 29 30 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">4 5 6 15 18 19 46 31 13 23 35 14 38 39 28 31 47 12 13 18 14 19 20 15 20 17 18 21 19 22 34 24 36 25 37 26 27 25 40 41 28 42 29 43 30 30 44 45 32 33 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.633 1.4535 1.4525 1.7532 1.2245 1.2246 0.9862 1.2267 1.4138 1.406 1.0156 1.4161 1.0097 1.0101 1.3953 1.4041 1.0179 1.3965 1.4 1.4772 1.4 1.4772 1.3952 1.3952 1.3933 1.3965 1.4771 1.4 1.4772 1.4001 1.0857 1.3951 1.0867 1.3952 1.0866 1.3972 1.3972 1.3935 1.0862 1.0862 1.395 1.0799 1.3947 1.0871 1.3949 1.3949 1.0861 1.087 1.5214 1.5181 1.0959 1.096 1.095 1.0943 1.0951</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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">4 4 4 5 5 6 1 13 13 23 14 14 38 28 28 31 12 12 13 11 11 14 8 8 11 9 9 12 1 1 14 17 17 18 16 16 19 2 2 11 3 3 12 13 13 15 16 16 24 17 17 25 8 8 26 21 21 25 22 22 24 23 23 28 23 23 29 10 10 26 27 27 30 28 28 29 7 7 10 31 31 31 33 33 48 32 32 32 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">5 6 15 6 15 15 46 23 35 35 38 39 39 31 47 47 13 18 18 14 19 19 11 20 20 12 15 15 14 20 20 18 21 21 19 22 22 11 16 16 12 17 17 15 34 34 24 36 36 25 37 37 26 27 27 25 40 40 24 41 41 28 42 42 29 43 43 26 30 30 30 44 44 29 45 45 10 32 32 33 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">107.1608 108.2832 104.9889 120.947 107.72 106.6782 115.4077 132.5315 113.6923 113.7085 121.3541 120.3896 118.224 128.2075 115.1806 116.6119 119.9155 120.4751 119.6095 119.9125 120.4781 119.6094 123.1334 116.885 119.9816 122.0872 117.9277 119.9851 121.7577 118.141 120.1013 120.4814 119.9085 119.6101 120.475 119.9221 119.6029 122.3356 118.6176 119.0468 122.5314 118.4249 119.0437 120.1041 119.9593 119.9058 119.9861 121.477 118.5369 119.9762 121.4989 118.5249 120.1696 120.1483 119.6821 120.1049 119.9464 119.9488 120.1023 119.9486 119.9491 120.155 117.2632 122.5415 120.1622 120.576 119.2618 120.0142 119.9924 119.9934 120.0011 119.997 120.0019 120.0063 120.7935 119.2002 126.7922 122.0233 111.1845 112.7515 108.3689 108.4641 109.5936 109.4997 108.0448 111.0351 110.3844 111.0438 108.2228 107.8465 108.1963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="132">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">5 6 15 4 4 5 5 6 6 23 23 35 35 13 13 35 35 38 38 39 39 31 31 47 47 28 28 47 47 13 13 18 18 12 12 18 18 12 12 13 13 11 11 19 19 11 11 14 14 8 8 11 11 9 9 12 12 1 1 14 14 18 18 21 21 17 17 21 21 17 17 18 18 16 16 22 22 16 16 19 19 16 16 36 36 17 17 37 37 8 8 27 27 8 8 26 26 21 21 40 40 23 23 42 42 23 23 43 43 10 10 26 26 27 27 44 44 7 7 7 10 10 10 31 31 31 48 48 48 49 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">4 4 4 15 15 15 15 15 15 13 13 13 13 23 23 23 23 14 14 14 14 28 28 28 28 31 31 31 31 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">46 46 46 14 20 14 20 14 20 11 20 11 20 26 27 26 27 12 15 12 15 26 30 26 30 7 32 7 32 14 19 14 19 8 20 8 20 2 16 2 16 9 15 9 15 3 17 3 17 15 34 15 34 1 20 1 20 13 34 13 34 19 22 19 22 2 11 2 11 24 36 24 36 3 12 3 12 25 37 25 37 25 40 25 40 24 41 24 41 28 42 28 42 29 43 29 43 22 41 22 41 10 30 10 30 30 44 30 44 29 45 29 45 28 45 28 45 33 48 49 33 48 49 50 51 52 50 51 52 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-52.5334 175.4885 61.8252 70.0269 -109.9996 -176.0061 3.9675 -44.7599 135.2137 -149.9135 30.0561 33.3311 -146.6993 29.8809 -150.0562 -153.3641 26.6988 177.9276 -2.0741 0.0295 -179.9722 0.0139 -179.9784 179.9949 0.0026 0.0257 -179.9911 -179.9551 0.0281 -0.0166 179.9789 179.9712 -0.0333 179.9901 0.0213 0.0022 -179.9666 -179.9064 0.0537 0.0814 -179.9585 -179.9974 0.0043 0.007 -179.9913 179.9367 -0.0035 -0.0678 179.992 -179.9843 2.0349 -0.0137 -177.9945 -0.0219 -179.995 179.9765 0.0034 -179.9727 -1.9908 0.0013 177.9832 0.0006 -179.9895 -179.9978 0.0121 179.9246 -0.037 -0.077 179.9614 -0.0075 -179.9993 179.9941 0.0023 -179.9225 0.0202 0.0677 -179.9896 -0.0003 179.9997 -179.9905 0.0095 -0.009 -179.9962 179.983 -0.0041 -0.0162 -179.9971 179.9838 0.0029 -179.9345 2.3172 0.003 -177.7453 179.9343 0.0118 -0.0032 -179.9257 0.0208 -179.9983 -179.992 -0.0111 179.996 -0.0117 -2.3784 177.6139 0.012 -179.979 179.9356 -0.0554 -179.9871 -0.0154 0.0206 179.9923 -0.0207 -179.9929 179.9702 -0.0019 -1.4312 120.0632 -122.8733 178.5847 -59.9208 57.1426 -59.8195 -179.8409 60.1654 179.3831 59.3617 -60.632 61.0331 -58.9882 -178.9819</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">288</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= 28920 NPrTT= 148989 LenC2= 22677 LenP2D= 67495.</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= 376 RedAO= T EigKep= 1.05D-04 NBF= 376</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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 33 out of a maximum of 288</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">0.00072 0.00461 0.00657 0.00792 0.01127 0.01266 0.01383 0.01602 0.01638 0.01650 0.01712 0.01735 0.01760 0.01776 0.01818 0.01848 0.01875 0.01941 0.01975 0.01995 0.02067 0.02095 0.02113 0.02119 0.02122 0.02129 0.02141 0.02150 0.02154 0.02158 0.02161 0.02162 0.02166 0.02189 0.02396 0.02440 0.03213 0.03540 0.03843 0.04256 0.04877 0.05549 0.05622 0.05741 0.05813 0.06124 0.09220 0.10963 0.11297 0.12853 0.14216 0.15334 0.15515 0.15933 0.15968 0.15988 0.15992 0.15999 0.16000 0.16000 0.16006 0.16013 0.16025 0.16062 0.16117 0.16240 0.16530 0.17246 0.19750 0.21182 0.21399 0.22000 0.22182 0.22263 0.22591 0.23524 0.23638 0.23712 0.24037 0.24206 0.24494 0.24550 0.24702 0.24963 0.24991 0.25104 0.25231 0.25720 0.26508 0.27410 0.28089 0.29939 0.30820 0.30966 0.31924 0.34129 0.34199 0.34243 0.34286 0.34346 0.34395 0.34883 0.35079 0.35152 0.35178 0.35199 0.35229 0.35259 0.35267 0.35349 0.35488 0.36611 0.37711 0.38805 0.40273 0.40611 0.41003 0.41915 0.42057 0.42941 0.43254 0.43817 0.44434 0.44666 0.44865 0.44967 0.45240 0.45506 0.45754 0.46009 0.46062 0.46154 0.46210 0.46367 0.46438 0.46539 0.47216 0.47614 0.48522 0.49779 0.53967 0.60525 0.65992 0.81299 0.87372 0.92045 0.93492 0.94450 0.95280 3.88596</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.75047060D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00096661 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000061 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="278">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000050 0.000010 0.007518 0.000967</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">-1.002029e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 1 1 2 3 4 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 16 16 16 17 17 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 29 29 30 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">4 5 6 15 18 19 46 31 13 23 35 14 38 39 28 31 47 12 13 18 14 19 20 15 20 17 18 21 19 22 34 24 36 25 37 26 27 25 40 41 28 42 29 43 30 30 44 45 32 33 48 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8022 1.6194 1.6214 1.9007 1.2987 1.2954 1.0364 1.2766 1.3936 1.4143 1.049 1.3623 1.0292 1.0356 1.4331 1.3842 1.0229 1.4455 1.4384 1.4754 1.4506 1.4715 1.4311 1.4405 1.3801 1.4238 1.4787 1.4195 1.4862 1.4182 1.0934 1.4066 1.094 1.4074 1.094 1.4185 1.4211 1.4206 1.0952 1.0953 1.4101 1.087 1.4107 1.0948 1.4195 1.4122 1.095 1.0965 1.5266 1.5474 1.1082 1.1068 1.1038 1.1034 1.1029</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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">4 4 4 5 5 6 1 13 13 23 14 14 38 28 28 31 12 12 13 11 11 14 8 8 11 9 9 12 1 1 14 17 17 18 16 16 19 2 2 11 3 3 12 13 13 15 16 16 24 17 17 25 8 8 26 21 21 25 22 22 24 23 23 28 23 23 29 10 10 26 27 27 30 28 28 29 7 7 10 31 31 31 33 33 48 32 32 32 50 50 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">5 6 15 6 15 15 46 23 35 35 38 39 39 31 47 47 13 18 18 14 19 19 11 20 20 12 15 15 14 20 20 18 21 21 19 22 22 11 16 16 12 17 17 15 34 34 24 36 36 25 37 37 26 27 27 25 40 40 24 41 41 28 42 42 29 43 43 26 30 30 30 44 44 29 45 45 10 32 32 33 48 49 48 49 49 50 51 52 51 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">109.5596 104.7883 102.6454 121.1796 108.0993 109.0113 109.0234 126.2941 112.0127 121.0315 119.5127 115.624 124.5952 128.2506 115.5423 115.9572 120.3534 120.4852 119.1582 120.9917 120.4566 118.5351 121.4057 120.5535 118.0244 122.4267 122.0872 115.4662 122.331 113.5092 124.1146 120.5022 119.8389 119.6581 121.0202 119.6316 119.3482 121.5641 119.4987 118.9332 122.4024 119.0174 118.5773 120.6805 120.4947 118.8059 120.1463 118.1553 121.6984 120.2105 118.0277 121.7618 120.715 119.7528 119.5051 120.0308 120.0443 119.9249 120.1418 119.9661 119.8921 120.3196 120.8384 118.842 119.3926 119.976 120.6185 121.2049 118.5889 120.2041 121.3231 119.3634 119.2817 118.9445 120.8141 120.237 122.0604 121.7243 116.2142 111.7844 107.4796 110.8417 109.1242 110.5283 106.8989 111.3974 110.0544 110.8022 108.388 107.8831 108.2124</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="131">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">5 6 15 4 4 5 5 6 6 23 23 35 35 13 13 35 35 38 38 39 39 31 31 47 47 28 28 47 47 13 13 18 18 12 12 18 18 12 12 13 13 11 11 19 19 11 11 14 14 8 8 11 11 9 9 12 12 1 1 14 14 18 18 21 21 17 17 21 21 17 17 18 18 16 16 22 22 16 16 19 19 16 16 36 36 17 17 37 37 8 8 27 27 8 8 26 26 21 21 40 40 23 23 42 42 23 23 43 43 10 10 26 26 27 27 44 44 7 7 7 10 10 10 31 31 31 48 48 48 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 31 31 32 32 32 32 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">4 4 4 15 15 15 15 15 15 13 13 13 13 23 23 23 23 14 14 14 14 28 28 28 28 31 31 31 31 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 32 32 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">46 46 46 14 20 14 20 14 20 11 20 11 20 26 27 26 27 12 15 12 15 26 30 26 30 7 32 7 32 14 19 14 19 8 20 8 20 2 16 2 16 9 15 9 15 3 17 3 17 15 34 15 34 1 20 1 20 13 34 13 34 19 22 19 22 2 11 2 11 24 36 24 36 3 12 3 12 25 37 25 37 25 40 25 40 24 41 24 41 28 42 28 42 29 43 29 43 22 41 22 41 10 30 10 30 30 44 30 44 29 45 29 45 28 45 28 45 33 48 49 33 48 49 50 51 52 50 51 52 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">-38.06 -169.516 76.623 92.4191 -85.229 -151.8402 30.5117 -18.3123 164.0396 -160.7583 20.7427 9.9225 -168.5764 25.6318 -156.2677 -144.2776 33.8228 -174.2178 4.0846 0.107 178.4095 -14.5283 164.9438 171.499 -9.029 4.6453 -175.733 178.5969 -1.7814 -0.2564 -178.7549 -179.6024 1.8992 176.449 -5.0153 -4.1964 174.3393 177.6375 -1.6247 -1.7162 179.0216 -177.8705 3.7225 0.6562 -177.7508 178.0562 -1.327 -0.4786 -179.8619 -174.6661 6.9364 6.7852 -171.6123 2.1694 179.5644 -179.4176 -2.0226 174.2969 -7.279 -3.3028 175.1214 -0.2776 179.7665 -179.9554 0.0887 -178.4651 0.8126 1.2133 -179.509 -0.1189 179.8663 -179.7995 0.1857 -178.887 0.5176 1.0691 -179.5264 -0.0124 179.9837 -179.9691 0.0271 0.0723 -179.923 -179.9123 0.0923 -0.0344 179.992 179.9696 -0.004 -175.6749 4.2805 6.22 -173.8246 179.5101 0.8109 -2.3664 178.9344 0.0045 179.9782 -180.0001 -0.0265 173.7941 -5.6695 -6.1622 174.3742 -2.0619 -179.9962 176.6287 -1.3055 -178.2388 0.9941 1.2387 -179.5284 2.6373 -176.6002 -179.4268 1.3358 -44.9682 74.7507 -168.7634 135.4087 -104.8724 11.6135 -62.7978 176.9562 57.3129 178.4552 58.2093 -61.434 61.1735 -59.0724</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.8875"
                                 y3="-3.4936"
                                 z3="1.1862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.7907"
                                 y3="2.6365"
                                 z3="0.3394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.0346"
                                 y3="-2.1236"
                                 z3="-0.5826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.2126"
                                 y3="-4.1183"
                                 z3="-0.2872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.1531"
                                 y3="-3.0677"
                                 z3="1.7602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.0210"
                                 y3="-4.4206"
                                 z3="1.8931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.5066"
                                 y3="-0.4354"
                                 z3="-1.8897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="0.4562" y3="1.5781" z3="1.1392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.9213"
                                 y3="-3.4190"
                                 z3="0.1616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.8862"
                                 y3="1.1072"
                                 z3="-0.7689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.5151"
                                 y3="0.2832"
                                 z3="0.3910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.1006"
                                 y3="-0.9615"
                                 z3="0.1500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.2024"
                                 y3="0.3559"
                                 z3="0.8722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.3732"
                                 y3="-2.1334"
                                 z3="0.3899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.0652"
                                 y3="-2.0564"
                                 z3="0.8692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6554"
                                 y3="1.4364"
                                 z3="-0.3652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.2411"
                                 y3="0.1917"
                                 z3="-0.6059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.2710"
                                 y3="1.5276"
                                 z3="0.1416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.4850"
                                 y3="-1.0527"
                                 z3="-0.3573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.5189"
                                 y3="-0.8145"
                                 z3="1.1098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.3829"
                                 y3="2.6083"
                                 z3="-0.6049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.5541"
                                 y3="0.1189"
                                 z3="-1.0865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.8084"
                                 y3="1.9600"
                                 z3="1.0884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.6910"
                                 y3="2.5313"
                                 z3="-1.0837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.2753"
                                 y3="1.2893"
                                 z3="-1.3242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.6782"
                                 y3="1.3451"
                                 z3="0.1843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.2890"
                                 y3="2.9555"
                                 z3="1.9429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.0201"
                                 y3="1.7233"
                                 z3="0.1351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.6306"
                                 y3="3.3336"
                                 z3="1.8937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.4961"
                                 y3="2.7177"
                                 z3="0.9897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.5952"
                                 y3="0.0971"
                                 z3="-1.6997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.8333"
                                 y3="-0.2924"
                                 z3="-2.4934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.5662"
                                 y3="-1.4077"
                                 z3="-3.4881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.5251"
                                 y3="-0.7587"
                                 z3="1.5137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.1628"
                                 y3="2.3108"
                                 z3="1.4730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.9523"
                                 y3="3.5900"
                                 z3="-0.4265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.0348"
                                 y3="-0.8357"
                                 z3="-1.2826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.3764"
                                 y3="-4.2562"
                                 z3="0.3090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.8647"
                                 y3="-3.5180"
                                 z3="-0.1855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.2548"
                                 y3="3.4409"
                                 z3="-1.2695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.2939"
                                 y3="1.2323"
                                 z3="-1.6970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.2577"
                                 y3="0.6076"
                                 z3="-0.4831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.6253"
                                 y3="3.4427"
                                 z3="2.6528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.0014"
                                 y3="4.1075"
                                 z3="2.5594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.5392"
                                 y3="3.0224"
                                 z3="0.9625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.7401"
                                 y3="-3.5385"
                                 z3="-0.8856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.8480"
                                 y3="1.4394"
                                 z3="-0.7423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.1962"
                                 y3="0.5948"
                                 z3="-3.0247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.6116"
                                 y3="-0.6086"
                                 z3="-1.7895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.2122"
                                 y3="-2.3109"
                                 z3="-2.9802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.4807"
                                 y3="-1.6584"
                                 z3="-4.0343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.8036"
                                 y3="-1.1112"
                                 z3="-4.2159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 19 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3275999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H19N3O6S/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29/h3-11,25-26,30H,2,24H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,24,25,29,27,30,21,22,26,20,23,28,16,17,13,15,31,11,12,14,18,19,9,8,10,7,2,3,4,5,6,1/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,31.1,32.1/rA:52SO1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s11;s8s11;s9s12;s1s14;;s16;s2s11s16;s3s12s17;s13s15;s16;s17;s8;s21;s22s24;s23;s23;s10s26;s27;s28s29;s7s10;s31;s32;s20;s8;s21;s22;s9;s9;s24;s25;s26;s27;s29;s30;s4;s10;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1556300 0.0814809 0.0642356</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-18.76199 -18.75688 -14.05052 -14.03246 -14.01242 -10.01799 -9.99736 -9.99620 -9.98835 -9.97575 -9.96025 -9.95809 -9.95637 -9.94437 -9.94039 -9.93681 -9.92856 -9.92814 -9.92238 -9.92199 -9.91928 -9.91892 -9.91626 -9.91531 -9.90984 -9.90609 -9.89895 -9.89011 -7.96356 -5.98289 -5.98166 -5.97859 -1.12872 -0.99587 -0.99129 -0.98944 -0.98732 -0.98658 -0.89057 -0.88435 -0.86476 -0.81645 -0.80617 -0.78374 -0.76740 -0.73100 -0.72309 -0.70982 -0.70412 -0.68949 -0.68109 -0.67066 -0.62899 -0.62215 -0.61437 -0.60247 -0.58628 -0.57589 -0.56528 -0.55574 -0.53681 -0.52771 -0.52398 -0.51351 -0.49657 -0.48715 -0.47031 -0.46852 -0.45677 -0.45321 -0.44875 -0.44540 -0.43952 -0.43911 -0.43634 -0.42878 -0.42066 -0.41920 -0.40675 -0.40049 -0.39751 -0.39327 -0.38624 -0.38373 -0.38154 -0.37942 -0.37776 -0.37687 -0.37276 -0.36903 -0.35152 -0.34666 -0.33800 -0.33623 -0.33395 -0.32967 -0.32801 -0.32676 -0.31959 -0.31820 -0.31397 -0.31202 -0.29535 -0.28684 -0.28050 -0.27473 -0.26580 -0.26461 -0.25214 -0.24607 -0.23028 -0.22204 -0.22133 -0.21360 -0.20720 -0.17755</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.13630 -0.08979 -0.07325 -0.05583 -0.05079 -0.04065 -0.02797 -0.00621 -0.00181 0.01481 0.01980 0.03957 0.04194 0.05907 0.06772 0.08266 0.08929 0.09222 0.09548 0.09748 0.10822 0.11197 0.11527 0.12020 0.12398 0.12817 0.13112 0.14203 0.14827 0.15050 0.15083 0.15567 0.15719 0.16568 0.16660 0.17125 0.18219 0.18453 0.18692 0.18832 0.19113 0.19647 0.19936 0.20260 0.20792 0.21105 0.21452 0.22082 0.22646 0.23557 0.24139 0.24879 0.25369 0.25689 0.25897 0.26181 0.27151 0.27344 0.27665 0.27851 0.28361 0.28517 0.29077 0.29368 0.29653 0.29993 0.30672 0.31004 0.31431 0.32318 0.32415 0.32674 0.33542 0.33769 0.34018 0.34797 0.35152 0.35382 0.35738 0.36047 0.36436 0.36705 0.37135 0.37384 0.37458 0.37997 0.38118 0.38416 0.38505 0.39085 0.39454 0.39832 0.40125 0.40357 0.40808 0.41297 0.41602 0.42031 0.42342 0.43177 0.43532 0.44501 0.45318 0.46144 0.46515 0.46987 0.48106 0.48675 0.49305 0.50586 0.51011 0.51457 0.51900 0.52351 0.52883 0.54030 0.54327 0.54633 0.55098 0.55793 0.56253 0.56426 0.57283 0.57694 0.58876 0.59373 0.60134 0.60412 0.61112 0.61663 0.62440 0.63258 0.63704 0.63889 0.64388 0.64791 0.66621 0.66877 0.68165 0.68895 0.69885 0.70638 0.71655 0.72888 0.73475 0.74416 0.75252 0.76126 0.76796 0.77154 0.78911 0.80235 0.81193 0.82072 0.82935 0.83693 0.84099 0.85362 0.86780 0.87245 0.87385 0.88246 0.89353 0.90363 0.91242 0.91879 0.92654 0.93453 0.94546 0.95564 0.95900 0.96530 0.97278 0.98550 0.98679 1.00708 1.01759 1.02305 1.03791 1.04761 1.05284 1.06534 1.07011 1.08470 1.09219 1.09712 1.10096 1.11553 1.12355 1.12965 1.14629 1.15255 1.15951 1.16516 1.18554 1.19889 1.20309 1.22101 1.22564 1.24354 1.25697 1.28129 1.29503 1.31432 1.32223 1.38521 1.40764 1.43214 1.43502 1.45722 1.48618 1.49958 1.51314 1.56116 1.66439 1.70808 1.72214 1.77303 5.01351 5.04680 5.16501 7.36669 22.23194 22.30921 22.42169 22.42875 22.50797 22.55695 22.56719 22.56808 22.57559 22.58633 22.59195 22.63573 22.65347 22.65909 22.66060 22.70235 22.71386 22.73227 22.74064 22.75686 22.80069 22.80647 22.84065 31.49688 31.50107 31.55497 41.40427 41.50035 41.53375 41.53775 41.54264 41.57847 191.62873</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3519 -5.5938 15.8390</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">40.1381 -25.2058 -14.9323 4.3519 -5.5938 15.8390</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">63.4434 195.7914 -20.4754 -35.2920 156.3437 -111.2202 -11.6672 75.2839 -41.0488 39.1480</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11592.5867 -6633.6223 -2295.6157 71.1612 31.7668 176.1624 349.1562 -23.3374 149.8219 -3178.4236 -2673.9924 -1482.4445 -0.0411 75.1259 79.4900</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="1.317708"
                                 y3="-3.218447"
                                 z3="-0.025159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.054402"
                                 y3="2.758882"
                                 z3="0.800394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.120429"
                                 y3="-2.051151"
                                 z3="-0.991307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.060314"
                                 y3="-2.956087"
                                 z3="-1.646137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.428192"
                                 y3="-2.968743"
                                 z3="1.126748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.541968"
                                 y3="-4.636766"
                                 z3="-0.149976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.53716"
                                 y3="-0.806179"
                                 z3="-1.435107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.321038"
                                 y3="1.788064"
                                 z3="0.903643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.804152"
                                 y3="-3.192362"
                                 z3="-0.78468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.89228"
                                 y3="0.962868"
                                 z3="-0.759887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.637025"
                                 y3="0.441476"
                                 z3="0.230561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.179639"
                                 y3="-0.8252"
                                 z3="-0.206024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.240016"
                                 y3="0.562007"
                                 z3="0.551187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.332727"
                                 y3="-1.99569"
                                 z3="-0.335621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.03601"
                                 y3="-1.818573"
                                 z3="0.07686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.941229"
                                 y3="1.498984"
                                 z3="0.015049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.470664"
                                 y3="0.254968"
                                 z3="-0.431311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.510362"
                                 y3="1.622775"
                                 z3="0.366864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.602766"
                                 y3="-0.944497"
                                 z3="-0.560772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.559616"
                                 y3="-0.624698"
                                 z3="0.52977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.793167"
                                 y3="2.628494"
                                 z3="0.130407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.846932"
                                 y3="0.155783"
                                 z3="-0.75914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.695224"
                                 y3="2.120774"
                                 z3="0.869033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.156785"
                                 y3="2.521208"
                                 z3="-0.197477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.6852"
                                 y3="1.280365"
                                 z3="-0.643833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.581544"
                                 y3="1.448335"
                                 z3="-0.010953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.188561"
                                 y3="3.166876"
                                 z3="1.69472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.964321"
                                 y3="1.722115"
                                 z3="0.02512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.562451"
                                 y3="3.485478"
                                 z3="1.661824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.465861"
                                 y3="2.757451"
                                 z3="0.856684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.683048"
                                 y3="-0.244222"
                                 z3="-1.404196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.899973"
                                 y3="-0.864562"
                                 z3="-2.085877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.008895"
                                 y3="-2.380985"
                                 z3="-1.797509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.589332"
                                 y3="-0.60659"
                                 z3="0.896914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.409654"
                                 y3="2.523829"
                                 z3="1.061944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.3579"
                                 y3="3.570027"
                                 z3="0.478134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.225816"
                                 y3="-0.812405"
                                 z3="-1.099555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.187389"
                                 y3="-4.016187"
                                 z3="-0.774846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.809914"
                                 y3="-3.21371"
                                 z3="-1.030643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.812337"
                                 y3="3.394087"
                                 z3="-0.109057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.747452"
                                 y3="1.199289"
                                 z3="-0.898205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.210571"
                                 y3="0.714969"
                                 z3="-0.722424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.507739"
                                 y3="3.702767"
                                 z3="2.364029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.942078"
                                 y3="4.291574"
                                 z3="2.298283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.538336"
                                 y3="2.983954"
                                 z3="0.886683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.718564"
                                 y3="-2.157531"
                                 z3="-1.590896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.85154"
                                 y3="1.317649"
                                 z3="-0.774239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.785084"
                                 y3="-0.709858"
                                 z3="-3.177162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.828763"
                                 y3="-0.344227"
                                 z3="-1.783186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.152428"
                                 y3="-2.576849"
                                 z3="-0.720787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.864562"
                                 y3="-2.810032"
                                 z3="-2.346443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.094497"
                                 y3="-2.907395"
                                 z3="-2.11854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 19 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3275999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H19N3O6S/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29/h3-11,25-26,30H,2,24H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,24,25,29,27,30,21,22,26,20,23,28,16,17,13,15,31,11,12,14,18,19,9,8,10,7,2,3,4,5,6,1/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,31.1,32.1/rA:52SO1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s11;s8s11;s9s12;s1s14;;s16;s2s11s16;s3s12s17;s13s15;s16;s17;s8;s21;s22s24;s23;s23;s10s26;s27;s28s29;s7s10;s31;s32;s20;s8;s21;s22;s9;s9;s24;s25;s26;s27;s29;s30;s4;s10;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1855068 0.0803434 0.0601141</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= 356 357 357 357 357 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="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= 28920 NPrTT= 148989 LenC2= 22650 LenP2D= 67545.</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= 376 RedAO= T EigKep= 1.13D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 354 355 356 356 356 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">-1898.46038089252</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.72793406860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267553176071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.95782195412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229887885524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1896.18246403547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.775357918654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.95505894778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.772594912317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1897.49801844846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.457040499320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.28601923662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.788000788162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.34115643189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055137195262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.34977652202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008620090136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35330425557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003527733551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35392701706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000622761485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35398220139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055184336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35398475554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002554141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35398769172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002936184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35399149405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003802335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35398207606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009417994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35397421666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007859398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35413962673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165410066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35417858386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038957138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35417823702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000346846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35417861193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35417861949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35417862389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35417862422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35417862427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.35417862424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-1899.35417862</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.894499609015e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.147115776251e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.167204840196e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      447294 IEndB=      447294 NGot=   983040000 MDV=   982751099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982751099 LenY=   982609282</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.03636691e+00 2.04700091e+00 -1.07669113e+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 6 6 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">-0.030443340 0.067432544 -0.044703953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032604177 0.073357363 0.019188165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035817126 -0.074482308 -0.015093158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004967453 -0.040448930 -0.075871864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.147453291 0.047819668 0.068509362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.092341447 -0.119515846 0.074903138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049967261 -0.019737014 -0.002105057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013095651 0.004195239 0.010647521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012438419 0.028125059 -0.001118603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004081404 -0.006029137 -0.008587796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008032641 0.019786632 0.000582633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022889206 0.001060720 -0.004517753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033907723 0.026539574 0.003382676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031449781 -0.072364392 -0.012940074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005435669 0.052227025 -0.006251954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007518552 0.002296722 -0.000353561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001937144 -0.006877795 0.000613400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027685896 -0.052863422 -0.012351172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027940181 0.055132565 0.011953602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006034617 -0.021354289 -0.000267012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002816496 0.012759968 -0.000474599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010960256 -0.005400655 -0.003890081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006189854 -0.018515363 -0.000163562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000487749 0.012666217 0.000162635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009686583 -0.006928737 -0.003691058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012645681 -0.006441919 -0.002581749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006909622 0.014450278 0.013935484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008683459 -0.008654589 -0.004664006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000349325 0.003139727 0.000215386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015313667 0.009719032 0.005747321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049181987 0.020640954 0.005588004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001793141 -0.000982332 -0.001140700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001007638 -0.003587660 -0.003879253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005502030 -0.000483731 0.001549180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007841765 0.007682433 -0.006028571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006965759 0.001652900 0.002504784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002977027 -0.007002695 0.001004702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004759569 -0.005776919 0.006731411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011576667 0.007827903 -0.004082714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002908919 0.005441224 -0.001002079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005812211 -0.000747113 -0.002151424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003517204 -0.005269125 -0.007051200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004700388 0.001479324 0.004183356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001865928 0.004000471 0.003516802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007039471 0.000833651 -0.001105584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005293860 0.003087258 -0.003933886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004431385 -0.000757268 -0.002226610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005054786 0.006508685 -0.002472197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007303536 -0.000024190 0.004429328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002365253 -0.004412827 0.001804447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005576874 -0.001772241 -0.003427183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004230642 0.000567361 -0.003024924</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.147453291</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027374021</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48152691320</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153407872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007165522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153246192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001616801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153417770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001715780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153420059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153422166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153422503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153422514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153422515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153422515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1899.48153423</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.891369223362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.145389812000e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.160872524011e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      447294 IEndB=      447294 NGot=   983040000 MDV=   982751099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   982751099 LenY=   982609282</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string" dictRef="x:label" size="376">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="376">-88.322635 -18.784735 -18.781784 -18.779296 -18.778992 -18.765074 -18.756405 -14.081219 -14.042673 -14.016354 -10.047684 -9.998632 -9.993477 -9.992721 -9.984397 -9.982214 -9.974728 -9.973514 -9.947791 -9.945335 -9.941177 -9.940707 -9.933461 -9.932919 -9.932893 -9.932208 -9.925867 -9.925843 -9.925455 -9.922115 -9.921687 -9.920078 -9.906291 -7.912245 -5.931926 -5.930856 -5.929560 -1.002552 -0.992596 -0.955523 -0.947071 -0.906069 -0.898695 -0.897224 -0.892557 -0.865837 -0.808151 -0.799917 -0.786907 -0.751323 -0.738838 -0.717364 -0.702941 -0.700185 -0.698978 -0.680160 -0.656293 -0.629220 -0.622353 -0.610700 -0.590758 -0.587552 -0.576570 -0.565689 -0.550793 -0.534351 -0.531182 -0.521647 -0.500614 -0.488258 -0.486791 -0.477870 -0.471067 -0.466573 -0.454593 -0.447377 -0.445479 -0.442320 -0.437711 -0.426479 -0.425482 -0.417622 -0.414980 -0.406674 -0.404016 -0.400674 -0.398510 -0.395012 -0.392131 -0.377378 -0.377048 -0.370493 -0.367757 -0.362056 -0.359806 -0.352759 -0.348881 -0.345996 -0.341555 -0.335351 -0.330350 -0.329345 -0.323135 -0.321697 -0.314019 -0.301367 -0.278317 -0.272490 -0.268633 -0.264338 -0.257070 -0.255233 -0.251077 -0.248621 -0.245379 -0.241850 -0.235081 -0.229073 -0.222060 -0.213539 -0.182398 -0.141394 -0.105804 -0.090933 -0.084921 -0.074271 -0.060318 -0.044792 -0.035236 -0.027522 -0.016810 0.002217 0.008780 0.015785 0.019444 0.067670 0.074234 0.077476 0.085840 0.092161 0.097560 0.099473 0.104369 0.112292 0.117841 0.120938 0.124197 0.126112 0.131984 0.135572 0.140714 0.145718 0.147684 0.153375 0.155166 0.162253 0.163701 0.169234 0.173426 0.178176 0.181593 0.183523 0.192810 0.193844 0.199829 0.201766 0.209037 0.210309 0.219264 0.229487 0.232416 0.236609 0.242284 0.248097 0.248970 0.253786 0.258423 0.264330 0.266026 0.268843 0.271308 0.276434 0.279970 0.283639 0.285033 0.291065 0.292952 0.297597 0.299953 0.305903 0.308528 0.316439 0.324292 0.326850 0.329367 0.335255 0.336804 0.341658 0.345340 0.348008 0.350864 0.352132 0.355087 0.358744 0.361354 0.364386 0.368752 0.370964 0.376517 0.378973 0.381653 0.384134 0.387450 0.392358 0.396718 0.399737 0.404335 0.406285 0.411484 0.417502 0.423788 0.430029 0.438641 0.440913 0.450786 0.450966 0.453984 0.467318 0.472226 0.476825 0.481582 0.486288 0.491518 0.498418 0.505042 0.509515 0.525734 0.526670 0.531828 0.540339 0.550162 0.553189 0.561231 0.564726 0.571386 0.576644 0.591147 0.596467 0.601514 0.605938 0.612335 0.615188 0.620902 0.625621 0.633337 0.637754 0.643240 0.649192 0.665927 0.666796 0.675332 0.677601 0.699169 0.705841 0.718462 0.727481 0.749198 0.761735 0.765207 0.773748 0.777112 0.797919 0.802518 0.804370 0.816401 0.827191 0.836868 0.841347 0.851064 0.866785 0.880660 0.886916 0.897620 0.901685 0.908414 0.920694 0.924240 0.933160 0.941342 0.952077 0.960531 0.965354 0.970583 0.981854 0.991519 1.005401 1.015259 1.031505 1.041622 1.049278 1.051940 1.062794 1.064465 1.071894 1.085471 1.094771 1.104684 1.116975 1.118510 1.128905 1.138531 1.144083 1.156391 1.162888 1.181240 1.197502 1.201665 1.219718 1.225542 1.227857 1.238086 1.246559 1.273336 1.295809 1.304851 1.330271 1.356068 1.395089 1.422638 1.448685 1.450442 1.473507 1.477725 1.486621 1.555915 1.655327 1.669833 1.735384 1.743049 5.035579 5.057616 5.107970 7.365729 22.232110 22.297763 22.391652 22.432507 22.500887 22.535823 22.541030 22.556844 22.562815 22.575872 22.586210 22.617591 22.622434 22.631877 22.651813 22.676496 22.702795 22.716881 22.719821 22.738307 22.759146 22.779995 22.797140 31.460175 31.501997 31.542302 41.410082 41.434880 41.493611 41.536527 41.538159 41.568875 191.603849</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="376">121.098516 29.117202 29.116640 29.118154 29.118330 29.117282 29.117361 22.044643 22.044039 22.044512 15.958248 15.954257 15.955101 15.954406 15.954541 15.956468 15.951695 15.956224 15.951564 15.952205 15.952599 15.956751 15.951661 15.955778 15.951890 15.954995 15.955409 15.954538 15.955647 15.952079 15.953831 15.953790 15.957569 18.409392 17.471515 17.477377 17.479139 2.559849 2.468145 2.496037 2.525267 2.593320 2.661853 2.406210 1.968068 1.935515 1.622002 1.558251 1.649919 1.695438 1.514960 1.701134 1.666397 1.680410 1.678936 1.815257 2.235530 1.715785 1.775725 1.658710 1.510524 1.807700 1.551899 1.630939 1.642837 1.423124 1.539830 1.523618 1.652870 1.581463 1.579171 1.661307 1.481391 1.341110 1.693381 1.687034 1.647113 1.462539 1.524123 1.532578 1.857169 1.452603 1.846560 1.493003 1.733906 1.237156 1.347756 1.662574 1.253222 2.011734 1.733933 1.335798 1.252054 1.651660 1.503473 1.534039 1.368046 1.333950 1.437519 1.964498 1.500865 1.403850 1.301833 1.466188 1.591188 1.638765 1.504320 2.217385 1.909155 2.058890 2.239247 2.228798 2.209750 1.993797 1.737564 1.302860 1.669377 1.865435 1.957131 2.385716 1.709229 1.885987 3.401409 1.670809 1.844562 1.916636 1.542522 2.180480 1.997175 2.158592 2.658829 2.333701 2.007593 2.477692 1.444852 1.588601 1.552684 1.536799 1.836855 1.318431 1.389509 1.449507 1.660518 1.238086 1.610760 1.772208 1.393694 1.661331 1.629241 1.154250 1.668659 2.017283 1.548972 1.339962 1.468888 1.253778 1.717694 1.366943 1.635932 1.809005 1.717131 1.545139 1.511203 1.487237 1.590619 1.580710 1.574547 1.412941 1.357469 1.415053 1.790290 1.230919 1.484190 1.430667 1.414271 1.618149 1.725000 1.549036 1.951031 1.635173 1.560432 1.501492 1.685548 1.419734 1.815387 1.752597 1.859738 1.411102 1.635157 1.875489 1.577161 1.950854 1.623775 1.813669 1.686450 1.884848 1.580030 2.107253 2.089591 1.737071 1.706459 1.923090 1.692765 1.612863 2.173933 1.955590 1.781402 1.901181 1.887111 1.971700 1.746199 1.760673 2.060770 2.150320 1.891724 1.969436 2.261644 2.352456 2.070709 1.973617 2.030580 2.181846 2.104525 2.240609 2.330694 1.901336 2.584477 2.255483 2.616568 2.621919 2.091424 2.358726 1.731457 2.374697 2.213801 2.250632 2.051597 2.172760 2.296504 2.151327 2.495530 2.298783 2.230339 2.419974 1.939090 2.169505 2.536188 2.545965 2.846540 2.123122 3.053759 2.421760 2.368027 2.450381 2.525569 2.570752 2.244016 2.194817 2.538700 2.615908 2.609260 2.640310 2.651462 2.621318 2.610791 2.471926 2.572388 2.503040 2.617722 2.534424 2.572475 2.399890 2.559904 2.611138 2.584463 2.617964 2.603204 2.513097 2.724227 2.705940 2.773720 2.716895 2.825678 2.880919 2.855090 2.676363 2.960122 2.791005 2.785441 2.721438 2.749909 2.847534 2.747941 2.848727 2.893842 2.870648 2.909857 2.664228 2.838683 2.866912 2.839267 2.889217 2.878215 2.756114 2.905615 2.756352 2.830756 2.963238 2.952893 2.887270 2.652646 3.005247 2.835800 2.987249 3.193010 3.029791 2.968503 2.994900 3.107996 2.777979 3.038219 3.268467 2.891465 2.726091 2.920460 2.856070 3.547957 3.123007 3.453700 3.913206 3.986582 3.358271 3.363211 3.967929 4.056722 4.987133 5.136862 5.207763 5.232575 13.808704 13.862142 13.874331 29.741258 57.414744 57.409614 57.406273 57.408494 57.413993 57.405408 57.408184 57.404602 57.404266 57.410539 57.412313 57.381983 57.396887 57.407594 57.400768 57.399090 57.400325 57.402083 57.393008 57.396862 57.383978 57.383831 57.381567 80.071894 80.071978 80.070323 105.855376 105.852944 105.848892 105.844788 105.844118 105.840304 495.395212</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.891369223362D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT44916.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-23T00:38:23.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="376">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="376">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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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                        z3="0.89691433"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.40965428"
                        y3="2.52382901"
                        z3="1.06194361"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.35790021"
                        y3="3.5700269"
                        z3="0.47813363"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.2258156"
                        y3="-0.81240523"
                        z3="-1.09955523"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.18738944"
                        y3="-4.0161874"
                        z3="-0.77484585"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.80991426"
                        y3="-3.21371013"
                        z3="-1.03064331"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.81233701"
                        y3="3.39408666"
                        z3="-0.10905722"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.7474515"
                        y3="1.19928944"
                        z3="-0.89820506"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.21057102"
                        y3="0.71496891"
                        z3="-0.72242352"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.50773877"
                        y3="3.70276741"
                        z3="2.36402942"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.94207778"
                        y3="4.29157414"
                        z3="2.29828285"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.53833612"
                        y3="2.98395386"
                        z3="0.88668289"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.71856425"
                        y3="-2.15753147"
                        z3="-1.5908957"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.85153988"
                        y3="1.317649"
                        z3="-0.77423937"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.7850835"
                        y3="-0.70985798"
                        z3="-3.17716239"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.82876339"
                        y3="-0.3442267"
                        z3="-1.78318649"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.15242825"
                        y3="-2.57684931"
                        z3="-0.72078731"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.86456241"
                        y3="-2.8100318"
                        z3="-2.34644291"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.09449694"
                        y3="-2.90739509"
                        z3="-2.11853952"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3275999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H19N3O6S/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29/h3-11,25-26,30H,2,24H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,24,25,29,27,30,21,22,26,20,23,28,16,17,13,15,31,11,12,14,18,19,9,8,10,7,2,3,4,5,6,1/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,31.1,32.1/rA:52SO1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s11;s8s11;s9s12;s1s14;;s16;s2s11s16;s3s12s17;s13s15;s16;s17;s8;s21;s22s24;s23;s23;s10s26;s27;s28s29;s7s10;s31;s32;s20;s8;s21;s22;s9;s9;s24;s25;s26;s27;s29;s30;s4;s10;s32;s32;s33;s33;s33;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000174616</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H19N3O6S)]</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="1.31771"
                        y3="-3.21845"
                        z3="-0.02516"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.0544"
                        y3="2.75888"
                        z3="0.80039"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.12043"
                        y3="-2.05115"
                        z3="-0.99131"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.06031"
                        y3="-2.95609"
                        z3="-1.64614"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.42819"
                        y3="-2.96874"
                        z3="1.12675"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.54197"
                        y3="-4.63677"
                        z3="-0.14998"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.53716"
                        y3="-0.80618"
                        z3="-1.43511"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.32104"
                        y3="1.78806"
                        z3="0.90364"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-1.80415"
                        y3="-3.19236"
                        z3="-0.78468"/>
                  <atom elementType="N"
                        id="a10"
                        x3="4.89228"
                        y3="0.96287"
                        z3="-0.75989"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.63703"
                        y3="0.44148"
                        z3="0.23056"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.17964"
                        y3="-0.8252"
                        z3="-0.20602"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.24002"
                        y3="0.56201"
                        z3="0.55119"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.33273"
                        y3="-1.99569"
                        z3="-0.33562"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.03601"
                        y3="-1.81857"
                        z3="0.07686"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.94123"
                        y3="1.49898"
                        z3="0.01505"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.47066"
                        y3="0.25497"
                        z3="-0.43131"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.51036"
                        y3="1.62278"
                        z3="0.36686"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.60277"
                        y3="-0.9445"
                        z3="-0.56077"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.55962"
                        y3="-0.6247"
                        z3="0.52977"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.79317"
                        y3="2.62849"
                        z3="0.13041"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.84693"
                        y3="0.15578"
                        z3="-0.75914"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.69522"
                        y3="2.12077"
                        z3="0.86903"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.15679"
                        y3="2.52121"
                        z3="-0.19748"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-6.6852"
                        y3="1.28037"
                        z3="-0.64383"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.58154"
                        y3="1.44834"
                        z3="-0.01095"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.18856"
                        y3="3.16688"
                        z3="1.69472"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.96432"
                        y3="1.72212"
                        z3="0.02512"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.56245"
                        y3="3.48548"
                        z3="1.66182"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.46586"
                        y3="2.75745"
                        z3="0.85668"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.68305"
                        y3="-0.24422"
                        z3="-1.4042"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.89997"
                        y3="-0.86456"
                        z3="-2.08588"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.00889"
                        y3="-2.38098"
                        z3="-1.79751"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.58933"
                        y3="-0.60659"
                        z3="0.89691"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.40965"
                        y3="2.52383"
                        z3="1.06194"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.3579"
                        y3="3.57003"
                        z3="0.47813"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.22582"
                        y3="-0.81241"
                        z3="-1.09956"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.18739"
                        y3="-4.01619"
                        z3="-0.77485"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.80991"
                        y3="-3.21371"
                        z3="-1.03064"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.81234"
                        y3="3.39409"
                        z3="-0.10906"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.74745"
                        y3="1.19929"
                        z3="-0.89821"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.21057"
                        y3="0.71497"
                        z3="-0.72242"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.50774"
                        y3="3.70277"
                        z3="2.36403"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.94208"
                        y3="4.29157"
                        z3="2.29828"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.53834"
                        y3="2.98395"
                        z3="0.88668"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.71856"
                        y3="-2.15753"
                        z3="-1.5909"/>
                  <atom elementType="H"
                        id="a47"
                        x3="5.85154"
                        y3="1.31765"
                        z3="-0.77424"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.78508"
                        y3="-0.70986"
                        z3="-3.17716"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.82876"
                        y3="-0.34423"
                        z3="-1.78319"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.15243"
                        y3="-2.57685"
                        z3="-0.72079"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.86456"
                        y3="-2.81003"
                        z3="-2.34644"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.0945"
                        y3="-2.9074"
                        z3="-2.11854"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a46" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a47" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
               </bondArray>
               <formula concise="C 23 H 19 N 3 O 6 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3275999999997</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/C23H19N3O6S/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29/h3-11,25-26,30H,2,24H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,24,25,29,27,30,21,22,26,20,23,28,16,17,13,15,31,11,12,14,18,19,9,8,10,7,2,3,4,5,6,1/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,31.1,32.1/rA:52SO1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s11;s8s11;s9s12;s1s14;;s16;s2s11s16;s3s12s17;s13s15;s16;s17;s8;s21;s22s24;s23;s23;s10s26;s27;s28s29;s7s10;s31;s32;s20;s8;s21;s22;s9;s9;s24;s25;s26;s27;s29;s30;s4;s10;s32;s32;s33;s33;s33;/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-31867.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=000174616-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000174616</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 12 12 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 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</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 0 0 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">0.000123 0.000033 0.051265 0.014416</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.140336e-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">3502.1748406496</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">880</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">121</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">C23H19N3O6S</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="1.536941"
                                 y3="-2.744398"
                                 z3="0.862406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.637753"
                                 y3="2.729971"
                                 z3="0.242458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.966833"
                                 y3="-2.604242"
                                 z3="-0.385867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.300275"
                                 y3="-2.76257"
                                 z3="-0.770033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.557931"
                                 y3="-2.082471"
                                 z3="1.930979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.964383"
                                 y3="-4.247317"
                                 z3="1.068301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.465319"
                                 y3="-0.437292"
                                 z3="-1.058942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.159228"
                                 y3="2.151283"
                                 z3="0.585816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.528019"
                                 y3="-3.331371"
                                 z3="0.097525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.542906"
                                 y3="1.61154"
                                 z3="-0.808154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.890696"
                                 y3="0.425385"
                                 z3="0.234185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.240633"
                                 y3="-0.970981"
                                 z3="0.102992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.536169"
                                 y3="0.81089"
                                 z3="0.526771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.239647"
                                 y3="-2.009479"
                                 z3="0.256781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.075691"
                                 y3="-1.552216"
                                 z3="0.625221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.305956"
                                 y3="1.071557"
                                 z3="-0.238155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.645508"
                                 y3="-0.303407"
                                 z3="-0.384074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.919561"
                                 y3="1.472145"
                                 z3="0.084209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.619853"
                                 y3="-1.366837"
                                 z3="-0.223226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.415956"
                                 y3="-0.22483"
                                 z3="0.789217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.305853"
                                 y3="2.066605"
                                 z3="-0.396218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.982086"
                                 y3="-0.667125"
                                 z3="-0.688528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.158051"
                                 y3="2.65579"
                                 z3="0.4832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.628814"
                                 y3="1.696844"
                                 z3="-0.698745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.967783"
                                 y3="0.325078"
                                 z3="-0.845397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.16041"
                                 y3="1.928916"
                                 z3="-0.20893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.473651"
                                 y3="3.922815"
                                 z3="1.044014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.491357"
                                 y3="2.394221"
                                 z3="-0.228968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.792466"
                                 y3="4.414094"
                                 z3="0.946367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.816297"
                                 y3="3.653386"
                                 z3="0.340135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.523171"
                                 y3="0.271158"
                                 z3="-1.153066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.838131"
                                 y3="-0.313492"
                                 z3="-1.662461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.138574"
                                 y3="-1.691667"
                                 z3="-1.026122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.418759"
                                 y3="0.021449"
                                 z3="1.148622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.987818"
                                 y3="2.794102"
                                 z3="0.562545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.015026"
                                 y3="3.114368"
                                 z3="-0.27593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.213787"
                                 y3="-1.730977"
                                 z3="-0.795094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.806965"
                                 y3="-4.036051"
                                 z3="0.304135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.511401"
                                 y3="-3.549414"
                                 z3="-0.143159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-7.398707"
                                 y3="2.466038"
                                 z3="-0.821585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.99874"
                                 y3="0.039685"
                                 z3="-1.080631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.919466"
                                 y3="1.006508"
                                 z3="-0.731182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.701351"
                                 y3="4.498264"
                                 z3="1.564671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.035131"
                                 y3="5.390402"
                                 z3="1.378714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.84659"
                                 y3="4.028375"
                                 z3="0.32324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.842534"
                                 y3="-1.888884"
                                 z3="-0.899126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.445586"
                                 y3="2.083957"
                                 z3="-0.898959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.746198"
                                 y3="-0.432811"
                                 z3="-2.760343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.676002"
                                 y3="0.387335"
                                 z3="-1.484043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.26497"
                                 y3="-1.611337"
                                 z3="0.067434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.064932"
                                 y3="-2.111973"
                                 z3="-1.453648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.316485"
                                 y3="-2.400569"
                                 z3="-1.220852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a46" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a47" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a43" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a33 a51" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 19 N 3 O 6 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">446.3275999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H19N3O6S/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29/h3-11,25-26,30H,2,24H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,24,25,29,27,30,21,22,26,20,23,28,16,17,13,15,31,11,12,14,18,19,9,8,10,7,2,3,4,5,6,1/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,31.1,32.1/rA:52SO1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s11;s8s11;s9s12;s1s14;;s16;s2s11s16;s3s12s17;s13s15;s16;s17;s8;s21;s22s24;s23;s23;s10s26;s27;s28s29;s7s10;s31;s32;s20;s8;s21;s22;s9;s9;s24;s25;s26;s27;s29;s30;s4;s10;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1855068 0.0803434 0.0601141</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= 28920 NPrTT= 148989 LenC2= 22650 LenP2D= 67545.</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= 376 RedAO= T EigKep= 1.13D-04 NBF= 376</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376</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= 354 355 356 356 356 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">-1898.57529516702</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.70218062463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126885457616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.06175137723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.640429247397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1896.57003035273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.491721024508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1896.57006166425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031311526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1894.51102502487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.059036639385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.62273073251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.888294292363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1882.02655215449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.596178578014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1896.87374165738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-14.847189502888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1891.92243499584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.951306661543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.18999809339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.267563097553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.18773645728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002261636112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.36682188506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179085427784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.45783984330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091017958241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.47474205034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016902207039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.47948147313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004739422786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48090936899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001427895867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48132094676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411577770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48145533348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134386717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48151165601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056322530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48152961415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017958134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153310722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003493077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153357864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000471422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153365875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153370932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153371291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153371354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153371360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1899.48153371350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000099</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">-1899.48153371</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">29</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.891369294277e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.145389869942e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.160873030779e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      447910 IEndB=      447910 NGot=   939524096 MDV=   939234579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939234579 LenY=   939092762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523196 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 3.09D-14 1.00D-09 XBig12= 4.98D+03 6.38D+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= 3.09D-14 1.00D-09 XBig12= 1.36D+03 4.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 3.09D-14 1.00D-09 XBig12= 4.68D+00 1.38D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 3.09D-14 1.00D-09 XBig12= 3.52D-03 4.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 4 Test12= 3.09D-14 1.00D-09 XBig12= 1.11D-06 7.61D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 5 Test12= 3.09D-14 1.00D-09 XBig12= 1.63D-10 8.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.09D-14 1.00D-09 XBig12= 2.62D-14 1.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 792 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 398.74 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">620.403 15.728 405.776 32.353 24.409 170.045</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1423.355 79.315 984.643 141.525 96.222 351.322</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">PT15017.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-23T01:41:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-88.32264 -18.78473 -18.78178 -18.77931 -18.77899 -18.76507 -18.75640 -14.08122 -14.04268 -14.01635 -10.04767 -9.99862 -9.99347 -9.99271 -9.98439 -9.98222 -9.97474 -9.97352 -9.94779 -9.94532 -9.94117 -9.94070 -9.93345 -9.93293 -9.93288 -9.93221 -9.92586 -9.92585 -9.92545 -9.92212 -9.92168 -9.92007 -9.90629 -7.91225 -5.93193 -5.93086 -5.92957 -1.00255 -0.99259 -0.95552 -0.94707 -0.90607 -0.89870 -0.89722 -0.89256 -0.86583 -0.80815 -0.79991 -0.78691 -0.75132 -0.73884 -0.71736 -0.70294 -0.70018 -0.69897 -0.68016 -0.65629 -0.62922 -0.62235 -0.61070 -0.59076 -0.58755 -0.57657 -0.56569 -0.55079 -0.53435 -0.53118 -0.52164 -0.50061 -0.48826 -0.48679 -0.47787 -0.47107 -0.46657 -0.45459 -0.44738 -0.44548 -0.44232 -0.43771 -0.42648 -0.42548 -0.41762 -0.41498 -0.40667 -0.40401 -0.40067 -0.39851 -0.39501 -0.39213 -0.37737 -0.37705 -0.37049 -0.36775 -0.36205 -0.35980 -0.35276 -0.34888 -0.34599 -0.34155 -0.33535 -0.33035 -0.32934 -0.32313 -0.32169 -0.31401 -0.30137 -0.27832 -0.27249 -0.26863 -0.26433 -0.25707 -0.25523 -0.25107 -0.24862 -0.24537 -0.24185 -0.23508 -0.22907 -0.22206 -0.21354 -0.18240</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="255">-0.14139 -0.10580 -0.09093 -0.08492 -0.07427 -0.06032 -0.04479 -0.03524 -0.02752 -0.01680 0.00221 0.00879 0.01577 0.01944 0.06767 0.07424 0.07748 0.08585 0.09218 0.09759 0.09948 0.10438 0.11229 0.11786 0.12095 0.12420 0.12611 0.13199 0.13557 0.14072 0.14573 0.14770 0.15338 0.15517 0.16226 0.16371 0.16926 0.17344 0.17818 0.18162 0.18355 0.19283 0.19390 0.19986 0.20180 0.20906 0.21032 0.21931 0.22955 0.23245 0.23666 0.24233 0.24816 0.24898 0.25383 0.25847 0.26437 0.26605 0.26885 0.27134 0.27647 0.27999 0.28365 0.28507 0.29108 0.29298 0.29760 0.29997 0.30590 0.30853 0.31646 0.32429 0.32688 0.32938 0.33527 0.33682 0.34167 0.34535 0.34803 0.35086 0.35214 0.35509 0.35880 0.36135 0.36439 0.36877 0.37095 0.37652 0.37898 0.38168 0.38416 0.38742 0.39236 0.39675 0.39972 0.40434 0.40628 0.41151 0.41752 0.42382 0.43007 0.43865 0.44091 0.45081 0.45098 0.45400 0.46731 0.47221 0.47685 0.48156 0.48628 0.49152 0.49843 0.50504 0.50948 0.52573 0.52667 0.53180 0.54036 0.55015 0.55317 0.56126 0.56472 0.57138 0.57669 0.59115 0.59647 0.60151 0.60596 0.61233 0.61520 0.62092 0.62561 0.63334 0.63775 0.64323 0.64920 0.66591 0.66679 0.67531 0.67758 0.69920 0.70585 0.71847 0.72747 0.74920 0.76172 0.76524 0.77375 0.77712 0.79793 0.80253 0.80437 0.81639 0.82720 0.83687 0.84134 0.85108 0.86680 0.88066 0.88692 0.89762 0.90169 0.90844 0.92068 0.92424 0.93317 0.94137 0.95207 0.96053 0.96537 0.97057 0.98189 0.99158 1.00545 1.01525 1.03152 1.04166 1.04937 1.05196 1.06285 1.06452 1.07190 1.08557 1.09478 1.10475 1.11704 1.11855 1.12893 1.13855 1.14413 1.15642 1.16292 1.18125 1.19753 1.20168 1.21976 1.22555 1.22786 1.23817 1.24663 1.27336 1.29584 1.30498 1.33027 1.35611 1.39510 1.42262 1.44870 1.45045 1.47349 1.47771 1.48661 1.55589 1.65535 1.66985 1.73541 1.74305 5.03558 5.05762 5.10798 7.36572 22.23212 22.29776 22.39166 22.43252 22.50090 22.53582 22.54103 22.55685 22.56282 22.57588 22.58622 22.61759 22.62243 22.63188 22.65182 22.67649 22.70281 22.71689 22.71984 22.73831 22.75914 22.78001 22.79715 31.46018 31.50200 31.54230 41.41009 41.43487 41.49361 41.53653 41.53816 41.56888 191.60384</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 C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">1.011476 -0.306479 -0.296163 -0.567400 -0.509017 -0.528759 -0.350720 -0.485000 -0.664792 -0.459252 0.104403 0.190210 0.273266 0.367790 -0.426141 0.298835 0.275713 -0.143828 -0.168940 -0.404261 -0.387552 -0.382278 0.445822 -0.229277 -0.228313 -0.494744 -0.460535 0.512402 -0.165370 -0.481530 0.311989 -0.513365 -0.657661 0.351381 0.379260 0.291797 0.295321 0.371952 0.388801 0.238210 0.238733 0.345414 0.256254 0.232261 0.231344 0.409733 0.317965 0.250992 0.212160 0.231236 0.225475 0.251181</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">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 C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">1.011476 -0.306479 -0.296163 -0.157667 -0.509017 -0.528759 -0.350720 -0.105740 0.095961 -0.141287 0.104403 0.190210 0.273266 0.367790 -0.426141 0.298835 0.275713 -0.143828 -0.168940 -0.052880 -0.095754 -0.086957 0.445822 0.008933 0.010419 -0.149330 -0.204281 0.512402 0.066891 -0.250186 0.311989 -0.050213 0.050231</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">1.62468572e+00 2.96814478e+00 -1.02235131e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.20402538e+02 1.57275468e+01 4.05775834e+02 3.23528996e+01 2.44089103e+01 1.70044599e+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">-5.6378 0.0006 0.0013 0.0019 2.1633 4.7284 17.0141 28.2432 30.5474</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">16.9192 28.1819 30.5447 37.5479 43.6680 74.8049 80.1248 97.9299 101.7724 112.5070 118.1599 139.8227 147.6633 153.6978 160.3700 182.4690 201.8092 214.9323 224.8853 231.7621 245.2158 256.8511 272.2157 285.6493 303.6215 317.1925 322.2853 333.4618 346.9261 363.6608 383.6975 393.2014 400.1900 406.9020 424.8590 427.1933 442.6809 456.2320 462.7809 481.7766 514.2059 519.7205 526.2090 550.7233 582.1310 591.0918 601.4981 623.5504 632.8690 651.9048 659.7160 660.9887 674.7458 688.8587 699.4656 712.5488 734.8494 756.2057 757.3124 768.8454 781.9300 793.4034 798.5264 801.0904 808.6323 823.2488 858.4050 861.5308 872.1498 873.7699 883.9275 886.4296 892.0599 910.1319 934.5725 944.5282 963.6418 968.7957 973.1584 984.9855 996.9292 997.9096 1013.9280 1018.9381 1026.6258 1057.8892 1075.7221 1079.1228 1088.3217 1091.6412 1138.2177 1168.8459 1178.6922 1181.8774 1182.8304 1221.3359 1247.2797 1260.3736 1268.3542 1274.3908 1282.2623 1292.9274 1309.0441 1318.4875 1335.3548 1349.5668 1370.0117 1384.3906 1394.7890 1403.3817 1405.2830 1431.1355 1441.5560 1450.3103 1451.1407 1452.3072 1468.7426 1478.9291 1483.3226 1487.4729 1512.6080 1517.2778 1527.7986 1561.4177 1577.1426 1590.6084 1597.0455 1602.8826 1608.4182 1620.0677 1636.3320 2833.9303 2984.9269 3001.7327 3039.4244 3070.5614 3101.1936 3107.6356 3126.6865 3136.5253 3145.6088 3153.3134 3157.8590 3166.3224 3166.4800 3174.1521 3223.2115 3244.4956 3437.0476 3532.8425</array>
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                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">446.3275999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H19N3O6S/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29/h3-11,25-26,30H,2,24H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,32,24,25,29,27,30,21,22,26,20,23,28,16,17,13,15,31,11,12,14,18,19,9,8,10,7,2,3,4,5,6,1/E:(31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,31.1,32.1/rA:52SO1O1OO1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;;s11;s8s11;s9s12;s1s14;;s16;s2s11s16;s3s12s17;s13s15;s16;s17;s8;s21;s22s24;s23;s23;s10s26;s27;s28s29;s7s10;s31;s32;s20;s8;s21;s22;s9;s9;s24;s25;s26;s27;s29;s30;s4;s10;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
