<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274174</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.40865"
                        y3="-1.08048"
                        z3="2.04898"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.39679"
                        y3="2.20493"
                        z3="-2.17298"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-6.48607"
                        y3="1.77934"
                        z3="-2.52722"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-6.50773"
                        y3="-1.49295"
                        z3="1.73482"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-8.01566"
                        y3="-0.0609"
                        z3="-0.56027"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.21956"
                        y3="0.67926"
                        z3="-0.04469"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.7802"
                        y3="-1.98863"
                        z3="0.72593"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.15339"
                        y3="1.5047"
                        z3="2.08451"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.98091"
                        y3="-0.26628"
                        z3="2.24041"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.31927"
                        y3="-0.27968"
                        z3="0.59517"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.05607"
                        y3="1.13095"
                        z3="0.80106"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.21978"
                        y3="2.03469"
                        z3="-0.4139"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.64592"
                        y3="1.98316"
                        z3="-0.89099"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.56173"
                        y3="1.14619"
                        z3="1.11362"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.71845"
                        y3="1.99675"
                        z3="0.0126"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.90172"
                        y3="1.94627"
                        z3="-2.27079"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.44232"
                        y3="-0.77239"
                        z3="1.27685"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.03246"
                        y3="1.96629"
                        z3="-0.46194"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.21814"
                        y3="1.92242"
                        z3="-2.73886"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.28624"
                        y3="1.93098"
                        z3="-1.83658"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.59269"
                        y3="0.53683"
                        z3="-0.07817"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.88134"
                        y3="-2.71411"
                        z3="1.37061"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.19714"
                        y3="-2.21624"
                        z3="0.84731"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.27493"
                        y3="-0.30397"
                        z3="0.81637"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.26837"
                        y3="1.19609"
                        z3="-1.1189"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.81949"
                        y3="-2.86277"
                        z3="-0.22982"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.8098"
                        y3="-1.10381"
                        z3="1.44389"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.64688"
                        y3="1.00049"
                        z3="-1.26896"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.65639"
                        y3="-0.48333"
                        z3="0.66333"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.33922"
                        y3="0.16563"
                        z3="-0.37734"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.05614"
                        y3="-2.40716"
                        z3="-0.69626"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.04633"
                        y3="-0.65367"
                        z3="0.97558"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.67165"
                        y3="-1.30603"
                        z3="-0.09253"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.47718"
                        y3="1.53043"
                        z3="1.71992"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.47863"
                        y3="1.76978"
                        z3="-1.24254"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.0326"
                        y3="3.08793"
                        z3="-0.15417"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.05154"
                        y3="-0.7015"
                        z3="-0.29858"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.53877"
                        y3="2.01647"
                        z3="1.08826"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.07814"
                        y3="1.93563"
                        z3="-2.98198"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.86147"
                        y3="1.96306"
                        z3="0.24526"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.41107"
                        y3="1.89376"
                        z3="-3.81032"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.31062"
                        y3="1.90547"
                        z3="-2.20219"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.64304"
                        y3="-3.75084"
                        z3="1.06355"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.78791"
                        y3="-2.60852"
                        z3="2.46838"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.34086"
                        y3="-3.71612"
                        z3="-0.7078"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.30712"
                        y3="-0.5853"
                        z3="2.26631"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.53925"
                        y3="-2.91062"
                        z3="-1.53186"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.52447"
                        y3="0.20426"
                        z3="1.44514"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.63685"
                        y3="-0.95603"
                        z3="-0.45454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
               </bondArray>
               <formula concise="C23H16Cl5NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">531.5153999999998</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/C23H16Cl5NO4/c24-16-17(25)19(27)21(20(28)18(16)26)33-22(30)15(11-13-7-3-1-4-8-13)29-23(31)32-12-14-9-5-2-6-10-14/h1-10,15,29H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,33,18,19,31,32,15,16,26,27,12,22,13,23,11,30,28,29,25,24,21,14,17,5,3,4,2,1,10,8,9,7,6/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,30.1,31.1/rA:49ClClClClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s6s8s11;s13;s13;s7s9s10;s15;s16;s18s19;s6;s7;s22;s1s21;s2s21;s23;s23;s3s25;s4s24;s5s28s29;s26;s27;s31s32;s11;s12;s12;s10;s15;s16;s18;s19;s20;s22;s22;s26;s27;s31;s32;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-26839.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=000274174.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000274174</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">35 35 35 35 35 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">3 3 3 3 3 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 18 18 19 19 20 21 21 22 22 22 23 23 24 25 26 26 27 27 28 29 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">24 25 28 29 30 14 21 17 22 14 17 11 17 37 12 14 34 13 35 36 15 16 18 38 19 39 20 40 20 41 42 24 25 23 43 44 26 27 29 28 31 45 32 46 30 30 33 47 33 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.6949 1.6996 1.7012 1.7007 1.7015 1.4115 1.3809 1.3773 1.4678 1.1921 1.2144 1.4742 1.4031 1.0239 1.5391 1.5378 1.135 1.5047 1.1156 1.1138 1.4025 1.4038 1.3974 1.0907 1.3974 1.0882 1.3983 1.0897 1.3982 1.0891 1.088 1.4045 1.4051 1.501 1.1072 1.1068 1.402 1.4031 1.4014 1.4004 1.398 1.0889 1.3968 1.0945 1.404 1.4037 1.3985 1.0886 1.3991 1.0886 1.0886</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">14 17 11 11 17 10 10 10 12 12 14 11 11 11 13 13 35 12 12 15 6 6 8 13 13 18 13 13 19 7 7 9 15 15 20 16 16 20 18 18 19 6 6 24 7 7 7 23 23 43 22 22 26 1 1 21 2 2 21 23 23 31 23 23 32 3 3 25 4 4 24 5 5 28 26 26 33 27 27 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">6 7 10 10 10 11 11 11 11 11 11 12 12 12 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 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 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">21 22 17 37 37 12 14 34 14 34 34 13 35 36 35 36 36 15 16 16 8 11 11 18 38 38 19 39 39 9 10 10 20 40 40 20 41 41 19 42 42 24 25 25 23 43 44 43 44 44 26 27 27 21 29 29 21 28 28 31 45 45 32 46 46 25 30 30 24 30 30 28 29 29 33 47 47 33 48 48 32 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">121.16 116.4122 118.1618 116.7153 119.2548 113.9524 106.6877 109.2832 109.2743 110.3766 106.9758 113.5804 109.5541 109.3032 110.4694 108.729 104.8274 121.3456 119.0288 119.6145 122.4448 106.6321 130.8754 120.0068 120.6346 119.3527 120.0897 120.3127 119.5976 125.2133 108.1872 126.4512 120.3341 119.6733 119.9912 120.2247 119.7943 119.9807 119.7289 120.1212 120.1493 121.9593 116.5989 121.2685 109.911 100.3429 108.975 113.7387 112.8389 110.2571 120.2667 119.835 119.8973 119.2874 121.6413 119.0709 119.4247 121.4174 119.1568 119.9155 120.2324 119.8515 119.9671 119.6396 120.3878 120.0593 119.9129 120.0273 120.0423 119.8707 120.0866 119.7837 119.8299 120.3864 120.1248 119.8637 120.0115 120.0909 119.8799 120.029 119.9986 119.9863 120.015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="118">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="118">21 21 14 14 22 22 17 17 17 17 17 17 37 37 37 11 11 37 37 10 10 10 14 14 14 34 34 34 10 10 12 12 34 34 11 11 35 35 36 36 12 12 16 16 12 12 15 15 13 13 38 38 13 13 39 39 15 15 40 40 16 16 41 41 6 6 25 25 6 6 24 24 7 7 43 43 44 44 22 22 27 27 22 22 26 26 1 1 21 21 2 2 21 21 23 23 45 45 23 23 46 46 3 3 25 25 4 4 24 24 26 26 47 47 27 27 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="118">6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="118">14 14 21 21 17 17 22 22 22 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 23 23 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 31 31 31 31 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="118">8 11 24 25 9 10 23 43 44 12 14 34 12 14 34 7 9 7 9 13 35 36 13 35 36 13 35 36 6 8 6 8 6 8 15 16 15 16 15 16 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 1 29 1 29 2 28 2 28 26 27 26 27 26 27 31 45 31 45 32 46 32 46 4 30 4 30 3 30 3 30 33 47 33 47 33 48 33 48 5 29 5 29 5 28 5 28 32 49 32 49 31 49 31 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="118">-4.0709 178.1899 -59.1657 125.5642 0.0187 -175.7858 -83.8723 156.0391 40.2585 108.4246 -130.895 -15.5667 -44.4466 76.2338 -168.4379 -166.9777 17.2839 -14.8084 169.4531 -54.9694 69.0831 -176.5768 -174.1928 -50.1403 64.1998 68.4305 -167.517 -53.1768 -64.5304 117.9931 59.0994 -118.3772 178.599 1.1225 -42.8419 138.3716 -166.3965 14.817 79.0851 -99.7014 -179.1265 1.7615 -0.3469 -179.4589 178.8486 -1.1776 0.0407 -179.9856 0.4172 -179.1533 179.5406 -0.0299 0.198 179.9958 -179.7759 0.0218 -0.1782 -179.8866 179.391 -0.3175 -0.1299 179.5785 -179.9273 -0.2189 4.6455 -175.1233 179.697 -0.0719 -4.7973 174.8455 179.8976 -0.4596 -93.6617 86.6977 17.9241 -161.7164 144.4815 -35.1591 -178.8842 1.4019 0.7562 -178.9578 178.7869 -2.0522 -0.8551 178.3059 0.3845 -179.3723 -179.8523 0.3909 0.0328 -179.6932 -179.6026 0.6714 -0.1534 179.9208 179.5617 -0.3641 0.3505 -179.4686 -178.8041 1.3768 -0.0607 179.9134 179.6656 -0.3603 0.0382 -179.9359 179.7954 -0.1787 -0.3525 179.7123 179.5732 -0.3619 0.2536 -179.8113 -179.9276 0.0075</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="118">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">262</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 31375 NPrTT= 155582 LenC2= 22654 LenP2D= 65920.</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= 402 RedAO= T EigKep= 1.48D-04 NBF= 402</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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 38 out of a maximum of 262</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00137 0.00193 0.00223 0.00326 0.00492 0.00546 0.00746 0.01018 0.01558 0.01637 0.01835 0.01902 0.02001 0.02029 0.02041 0.02043 0.02049 0.02054 0.02057 0.02067 0.02068 0.02074 0.02101 0.02103 0.02105 0.02108 0.02110 0.02112 0.02114 0.02116 0.02126 0.02140 0.02143 0.02175 0.02184 0.02411 0.02664 0.03030 0.04541 0.04678 0.05083 0.05457 0.05867 0.06454 0.06935 0.07187 0.08243 0.09134 0.11784 0.13065 0.13975 0.15402 0.15692 0.15921 0.15981 0.15995 0.16000 0.16002 0.16005 0.16008 0.16023 0.16090 0.16650 0.18689 0.20424 0.21897 0.21968 0.22001 0.22047 0.22471 0.23039 0.23425 0.23554 0.23668 0.24239 0.24675 0.24800 0.24982 0.25001 0.25002 0.25008 0.25015 0.25070 0.25285 0.25689 0.26627 0.26763 0.27786 0.28287 0.28481 0.29572 0.30656 0.31637 0.32020 0.32180 0.32745 0.32912 0.33002 0.33259 0.34008 0.34453 0.34837 0.34873 0.34929 0.34952 0.34970 0.34976 0.34997 0.35060 0.35119 0.35718 0.35779 0.35803 0.35962 0.36404 0.39517 0.41432 0.41671 0.41742 0.41846 0.41926 0.42507 0.42782 0.43782 0.44889 0.45061 0.45195 0.45372 0.45396 0.45469 0.45602 0.45847 0.45868 0.46095 0.47136 0.47922 0.48308 0.49510 0.52485 0.94745 1.05961</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.50338477D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165635 0.00000170 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000054 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="252">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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</array>
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                  </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">0.000038 0.000005 0.007822 0.001656</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">-2.355604e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 2 3 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 16 18 18 19 19 20 21 21 22 22 22 23 23 24 25 26 26 27 27 28 29 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">24 25 28 29 30 14 21 17 22 14 17 11 17 37 12 14 34 13 35 36 15 16 18 38 19 39 20 40 20 41 42 24 25 23 43 44 26 27 29 28 31 45 32 46 30 30 33 47 33 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.7955 1.7972 1.7951 1.7949 1.7955 1.4486 1.4081 1.4051 1.5029 1.2346 1.2583 1.46 1.3803 1.0211 1.5738 1.5268 1.1033 1.519 1.1056 1.1065 1.4189 1.4178 1.412 1.0975 1.413 1.0965 1.4146 1.0958 1.4137 1.0957 1.0959 1.4122 1.412 1.5134 1.1013 1.104 1.4174 1.4199 1.4123 1.4123 1.4133 1.0972 1.4117 1.0961 1.4165 1.4164 1.4142 1.0958 1.4155 1.0959 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">14 17 11 11 17 10 10 10 12 12 14 11 11 11 13 13 35 12 12 15 6 6 8 13 13 18 13 13 19 7 7 9 15 15 20 16 16 20 18 18 19 6 6 24 7 7 7 23 23 43 22 22 26 1 1 21 2 2 21 23 23 31 23 23 32 3 3 25 4 4 24 5 5 28 26 26 33 27 27 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">6 7 10 10 10 11 11 11 11 11 11 12 12 12 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 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 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">21 22 17 37 37 12 14 34 14 34 34 13 35 36 35 36 36 15 16 16 8 11 11 18 38 38 19 39 39 9 10 10 20 40 40 20 41 41 19 42 42 24 25 25 23 43 44 43 44 44 26 27 27 21 29 29 21 28 28 31 45 45 32 46 46 25 30 30 24 30 30 28 29 29 33 47 47 33 48 48 32 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">118.427 115.4404 121.7371 119.5662 118.6499 112.992 111.2873 107.4068 108.6984 108.9889 107.2845 111.7809 107.9945 107.7372 111.3298 110.4051 107.4136 120.3291 120.9517 118.704 122.6532 108.6781 128.5855 120.7545 119.5812 119.6641 120.7252 119.6157 119.659 125.222 108.8018 125.9747 120.0691 119.8858 120.045 120.1015 119.7542 120.144 119.6452 120.1354 120.219 119.4551 120.4895 119.9694 111.2911 103.456 107.4482 111.8357 111.8719 110.5424 120.4704 120.3305 119.1991 118.4802 121.3268 120.193 118.7121 121.0666 120.2199 120.5827 119.5654 119.8518 120.241 119.2943 120.4625 119.9945 120.2682 119.7371 119.949 120.2956 119.7554 119.9459 119.9294 120.1247 119.9327 119.9964 120.0708 120.2624 119.6747 120.0613 119.7804 120.0552 120.1642</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">21 21 14 14 22 22 17 17 17 17 17 17 37 37 37 11 11 37 37 10 10 10 14 14 14 34 34 34 10 10 12 12 34 34 11 11 35 35 36 36 12 12 16 16 12 12 15 15 13 13 38 38 13 13 39 39 15 15 40 40 16 16 41 41 6 6 25 25 6 6 24 24 7 7 43 43 44 44 22 22 27 27 22 22 26 26 1 1 21 21 2 2 21 21 23 23 45 45 23 23 46 46 3 3 25 25 4 4 24 24 26 26 47 47 27 27 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">14 14 21 21 17 17 22 22 22 11 11 11 11 11 11 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 23 23 23 23 23 23 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 31 31 31 31 32 32 32 32 30 30 30 30 30 30 30 30 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">8 11 24 25 9 10 23 43 44 12 14 34 12 14 34 7 9 7 9 13 35 36 13 35 36 13 35 36 6 8 6 8 6 8 15 16 15 16 15 16 18 38 18 38 19 39 19 39 20 40 20 40 20 41 20 41 19 42 19 42 18 42 18 42 1 29 1 29 2 28 2 28 26 27 26 27 26 27 31 45 31 45 32 46 32 46 4 30 4 30 3 30 3 30 33 47 33 47 33 48 33 48 5 29 5 29 5 28 5 28 32 49 32 49 31 49 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-2.0969 -179.0411 -97.8574 85.5139 -3.6794 176.7552 -95.427 144.3277 27.365 112.728 -124.6513 -7.5007 -69.797 52.8237 169.9743 179.4041 -0.1572 1.9067 -177.6546 -67.2566 55.5383 171.2763 168.6905 -68.5145 47.2235 52.063 174.8579 -69.4041 -44.5765 138.7152 80.4835 -96.2249 -161.8013 21.4904 -88.942 89.6234 150.1828 -31.2517 30.9708 -150.4637 178.6059 -1.5411 0.0086 179.8616 -178.4127 1.569 0.1755 -179.8427 -0.1564 179.786 179.9907 -0.0669 -0.2121 179.6065 179.8061 -0.3753 0.1206 179.867 -179.8217 -0.0752 0.062 -179.6843 -179.7559 0.4979 3.6672 -176.4055 -179.6863 0.241 -3.025 176.5394 -179.6363 -0.072 -102.1769 77.7945 12.9864 -167.0422 137.6107 -42.4179 179.9869 0.0208 0.0152 -179.9509 -179.6368 -0.1738 0.335 179.798 -0.3001 179.7422 179.7747 -0.1829 -0.4804 179.4006 179.9657 -0.1534 -0.2191 179.7151 179.7469 -0.319 -0.4826 179.9915 -179.9392 0.5349 0.1517 -179.9083 -179.7289 0.211 -0.0609 179.9991 179.8965 -0.0435 0.0736 179.89 -179.8605 -0.044 0.2763 -179.54 179.8004</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-3.408655"
                                 y3="-1.080481"
                                 z3="2.048978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.396794"
                                 y3="2.20493"
                                 z3="-2.172979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-6.486067"
                                 y3="1.779339"
                                 z3="-2.527217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-6.50773"
                                 y3="-1.492952"
                                 z3="1.734821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-8.01566"
                                 y3="-0.060901"
                                 z3="-0.560266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.219558"
                                 y3="0.679257"
                                 z3="-0.044687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.780204"
                                 y3="-1.988634"
                                 z3="0.725932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.153388"
                                 y3="1.504701"
                                 z3="2.084513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.980906"
                                 y3="-0.266279"
                                 z3="2.240413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.319268"
                                 y3="-0.279676"
                                 z3="0.595168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.056072"
                                 y3="1.130954"
                                 z3="0.801063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.219775"
                                 y3="2.034687"
                                 z3="-0.413902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.645921"
                                 y3="1.983155"
                                 z3="-0.890988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.561729"
                                 y3="1.146193"
                                 z3="1.113621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.718451"
                                 y3="1.996747"
                                 z3="0.012595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.901724"
                                 y3="1.946267"
                                 z3="-2.27079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.442316"
                                 y3="-0.772391"
                                 z3="1.276852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.032464"
                                 y3="1.966286"
                                 z3="-0.461941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.218142"
                                 y3="1.922419"
                                 z3="-2.738856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.28624"
                                 y3="1.930977"
                                 z3="-1.836577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.592692"
                                 y3="0.536833"
                                 z3="-0.078172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.881336"
                                 y3="-2.714109"
                                 z3="1.370608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.197135"
                                 y3="-2.216236"
                                 z3="0.847309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.274927"
                                 y3="-0.303969"
                                 z3="0.816373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.268371"
                                 y3="1.196093"
                                 z3="-1.118898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.819495"
                                 y3="-2.862772"
                                 z3="-0.229817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.809795"
                                 y3="-1.103809"
                                 z3="1.443887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.646884"
                                 y3="1.000493"
                                 z3="-1.268956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.656385"
                                 y3="-0.483334"
                                 z3="0.663327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.339223"
                                 y3="0.165632"
                                 z3="-0.377339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.056139"
                                 y3="-2.407161"
                                 z3="-0.69626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.046327"
                                 y3="-0.653668"
                                 z3="0.975581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.671654"
                                 y3="-1.306028"
                                 z3="-0.092531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.477181"
                                 y3="1.530427"
                                 z3="1.719917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.478632"
                                 y3="1.769775"
                                 z3="-1.242543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.032604"
                                 y3="3.087932"
                                 z3="-0.154174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.05154"
                                 y3="-0.701501"
                                 z3="-0.298581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.538768"
                                 y3="2.01647"
                                 z3="1.088261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.078139"
                                 y3="1.93563"
                                 z3="-2.981984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.861467"
                                 y3="1.963055"
                                 z3="0.245261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.411071"
                                 y3="1.893757"
                                 z3="-3.810316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.310622"
                                 y3="1.905467"
                                 z3="-2.202187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.643038"
                                 y3="-3.75084"
                                 z3="1.063552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.787909"
                                 y3="-2.608517"
                                 z3="2.468383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.340855"
                                 y3="-3.716124"
                                 z3="-0.707802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.30712"
                                 y3="-0.585301"
                                 z3="2.26631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.539251"
                                 y3="-2.910622"
                                 z3="-1.531862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.524468"
                                 y3="0.204262"
                                 z3="1.445141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.636848"
                                 y3="-0.956031"
                                 z3="-0.454542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                        </bondArray>
                        <formula concise="C23H16Cl5NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">531.5153999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16Cl5NO4/c24-16-17(25)19(27)21(20(28)18(16)26)33-22(30)15(11-13-7-3-1-4-8-13)29-23(31)32-12-14-9-5-2-6-10-14/h1-10,15,29H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,33,18,19,31,32,15,16,26,27,12,22,13,23,11,30,28,29,25,24,21,14,17,5,3,4,2,1,10,8,9,7,6/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,30.1,31.1/rA:49ClClClClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s6s8s11;s13;s13;s7s9s10;s15;s16;s18s19;s6;s7;s22;s1s21;s2s21;s23;s23;s3s25;s4s24;s5s28s29;s26;s27;s31s32;s11;s12;s12;s10;s15;s16;s18;s19;s20;s22;s22;s26;s27;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9164 -0.8564 -2.8089</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5065</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-214.3473 -219.0513 -225.8157</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8422 -1.4213 -0.9335</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3908 0.6868 -6.0776 0.8422 -1.4213 -0.9335</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">734.1862 -155.5305 -21.6816 210.2916 -33.3512 -34.4545 224.4139 -45.7140 8.2212 23.4974</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-26842.3801 -3555.2187 -3078.4611 1246.3581 -620.2985 915.7288 957.3194 -395.5342 838.3801 -5244.9292 -5098.5306 -1092.0125 411.4385 -127.8829 383.9245</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>
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                                 id="a1"
                                 x3="-3.113393"
                                 y3="-1.909504"
                                 z3="1.546318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.653338"
                                 y3="2.445994"
                                 z3="-1.789068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-6.864892"
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                                 z3="-1.844267">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-6.321269"
                                 y3="-2.376457"
                                 z3="1.502851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-8.188654"
                                 y3="-0.386143"
                                 z3="-0.201676">
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                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.208925"
                                 y3="0.370043"
                                 z3="-0.151973">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.696041"
                                 y3="-1.892078"
                                 z3="0.852788">
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                           </atom>
                           <atom elementType="O"
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                                 x3="-2.237076"
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.039254"
                                 y3="0.09119"
                                 z3="2.096093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.423732"
                                 y3="-0.074948"
                                 z3="0.395682">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.077918"
                                 y3="1.29008"
                                 z3="0.525248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.24622"
                                 y3="2.185665"
                                 z3="-0.72768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a13"
                                 x3="1.736681"
                                 y3="2.444948"
                                 z3="-0.864778">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.586298"
                                 y3="1.30623"
                                 z3="0.761422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.332094"
                                 y3="3.560445"
                                 z3="-0.220975">
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                                 id="a16"
                                 x3="2.564177"
                                 y3="1.566655"
                                 z3="-1.609048">
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.440414"
                                 y3="-0.553979"
                                 z3="1.196985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.721328"
                                 y3="3.793525"
                                 z3="-0.318279">
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                           </atom>
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                                 id="a19"
                                 x3="3.955406"
                                 y3="1.794037"
                                 z3="-1.705801">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.538127"
                                 y3="2.908973"
                                 z3="-1.060961">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.61034"
                                 y3="0.236249"
                                 z3="-0.122614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.835604"
                                 y3="-2.541099"
                                 z3="1.586788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a23"
                                 x3="4.118529"
                                 y3="-2.46479"
                                 z3="0.787621">
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                           </atom>
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                                 id="a24"
                                 x3="-4.191449"
                                 y3="-0.826318"
                                 z3="0.603824">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a25"
                                 x3="-4.429331"
                                 y3="1.11117"
                                 z3="-0.869223">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a26"
                                 x3="4.5917"
                                 y3="-3.596872"
                                 z3="0.077966">
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                                 id="a27"
                                 x3="4.862619"
                                 y3="-1.256414"
                                 z3="0.739643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.829311"
                                 y3="0.926865"
                                 z3="-0.893793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.590231"
                                 y3="-1.020244"
                                 z3="0.582058">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a30"
                                 x3="-6.410056"
                                 y3="-0.142254"
                                 z3="-0.168478">
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                                 id="a31"
                                 x3="5.789345"
                                 y3="-3.528178"
                                 z3="-0.669333">
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                                 id="a32"
                                 x3="6.055031"
                                 y3="-1.18511"
                                 z3="-0.012608">
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                                 id="a33"
                                 x3="6.523396"
                                 y3="-2.320365"
                                 z3="-0.716454">
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                                 x3="0.398182"
                                 y3="1.733508"
                                 z3="1.416335">
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                                 x3="-0.157885"
                                 y3="1.67901"
                                 z3="-1.623399">
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                                 id="a36"
                                 x3="-0.302171"
                                 y3="3.139566"
                                 z3="-0.611129">
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                                 x3="-0.009446"
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                           <atom elementType="H"
                                 id="a38"
                                 x3="1.704664"
                                 y3="4.250892"
                                 z3="0.357072">
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                                 z3="-2.114765">
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                                 id="a43"
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
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                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
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                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                        </bondArray>
                        <formula concise="C23H16Cl5NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">531.5153999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16Cl5NO4/c24-16-17(25)19(27)21(20(28)18(16)26)33-22(30)15(11-13-7-3-1-4-8-13)29-23(31)32-12-14-9-5-2-6-10-14/h1-10,15,29H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,33,18,19,31,32,15,16,26,27,12,22,13,23,11,30,28,29,25,24,21,14,17,5,3,4,2,1,10,8,9,7,6/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,30.1,31.1/rA:49ClClClClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s6s8s11;s13;s13;s7s9s10;s15;s16;s18s19;s6;s7;s22;s1s21;s2s21;s23;s23;s3s25;s4s24;s5s28s29;s26;s27;s31s32;s11;s12;s12;s10;s15;s16;s18;s19;s20;s22;s22;s26;s27;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 5.512413 0.000000 6.418321 3.237167 0.000000 3.241976 6.419549 5.570763 0.000000 5.579820 5.577625 3.217588 3.217746 0.000000 2.983050 3.012637 5.228942 5.214699 6.027558 0.000000 4.859212 7.376593 9.800574 8.058193 10.054200 4.623364 0.000000 4.021593 3.638383 5.730103 5.997528 6.648567 2.356391 5.585957 0.000000 5.554710 7.283212 9.930819 8.737252 10.493698 4.814414 2.365789 4.722818 0.000000 4.147386 5.267901 7.913822 7.212337 8.638685 2.725587 2.264879 3.570251 2.351364 0.000000 4.527033 4.413142 7.228072 7.306069 8.313975 2.417910 3.657915 2.491357 2.896085 1.460049 0.000000 5.764414 4.049799 7.199648 8.301815 8.833911 3.107355 4.607369 3.363565 3.946579 2.530578 1.573838 0.000000 6.949665 5.468694 8.666472 9.684119 10.342488 4.514546 4.664920 4.661776 3.794534 3.108451 2.560988 1.519044 0.000000 3.645411 3.475156 5.932665 6.044158 6.883516 1.448586 4.583806 1.234610 4.049975 2.466098 1.526843 2.519713 3.870839 0.000000 7.918143 6.286995 9.461565 10.634804 11.236639 5.550160 5.593526 5.132870 4.182139 4.151890 3.394048 2.549046 1.418919 4.626055 0.000000 7.367144 6.281970 9.444041 10.207018 11.018961 5.132003 4.333259 5.756375 4.022513 3.360849 3.407694 2.555955 1.417775 4.786794 2.440452 0.000000 4.764098 6.622889 9.218103 7.978640 9.731566 3.998897 1.405107 4.498865 1.258272 1.380290 2.481354 3.554727 3.651329 3.579257 4.442318 3.692392 0.000000 9.094760 7.639683 10.837888 11.926397 12.622634 6.849510 6.148111 6.488242 4.729254 5.133125 4.627423 3.850870 2.460924 5.960142 1.412008 2.822062 5.138034 0.000000 8.617448 7.637079 10.824056 11.545498 12.429553 6.514685 5.023799 6.992564 4.585381 4.514650 4.636729 3.855925 2.460437 6.085691 2.821356 1.413005 4.501615 2.444988 0.000000 9.410706 8.236783 11.462623 12.346473 13.174488 7.266026 5.898304 7.310174 4.914393 5.287140 5.142446 4.365171 2.846386 6.587750 2.448791 2.449223 5.165868 1.414628 1.413671 0.000000 2.763430 2.768012 4.101439 4.100915 4.621101 1.408094 5.799902 2.792429 6.071377 4.079119 3.742766 4.363415 5.832649 2.454206 6.809734 6.488770 5.279765 8.151433 7.885031 8.626788 0.000000 5.982567 8.852901 11.264498 9.158738 11.374388 6.078265 1.502860 6.818857 2.796875 3.649351 4.928835 5.865489 5.663786 5.919154 6.383601 5.211591 2.459095 6.673923 5.557742 6.293842 7.223982 0.000000 7.292781 9.547619 12.160825 10.464643 12.520633 6.996841 2.490119 7.811791 3.545211 4.417747 5.637203 6.238401 5.701679 6.838591 6.364909 4.940908 3.315280 6.367676 4.937749 5.698302 8.237691 1.513402 0.000000 1.795492 4.089440 4.623357 2.783399 4.101248 2.435757 5.988353 3.572316 6.472276 4.680574 4.626711 5.526107 6.928254 3.370372 7.904467 7.500774 5.669558 9.208978 8.864079 9.639991 1.412250 7.299738 8.471960 0.000000 4.085462 1.797230 2.784174 4.622738 4.101228 2.448248 7.035979 3.376678 7.188605 5.153550 4.572893 4.799516 6.308620 3.283273 7.220529 7.047266 6.441726 8.598361 8.453993 9.147905 1.411969 8.494135 9.412679 2.445468 0.000000 8.023199 10.391472 12.913580 11.073058 13.180456 7.876406 3.448407 8.958342 4.918294 5.465972 6.774045 7.278048 6.748591 7.916765 7.511482 5.798178 4.521283 7.452015 5.713894 6.605001 9.055744 2.544616 1.417430 9.224760 10.219678 0.000000 8.043259 9.624122 12.453897 11.265716 13.114084 7.310751 3.231732 7.857646 3.409895 4.606288 5.562329 5.942397 5.103503 6.939464 5.525258 4.332309 3.523360 5.284281 4.013537 4.549496 8.646536 2.544968 1.419910 9.065296 9.722872 2.447235 0.000000 4.623347 2.800737 1.795095 4.110700 2.787385 3.737317 8.223619 4.470586 8.458846 6.462733 5.934991 6.206790 7.716841 4.570209 8.602148 8.448169 7.707992 9.988176 9.856573 10.556537 2.448570 9.657163 10.643777 2.828267 1.412273 11.402016 11.034137 0.000000 2.802733 4.624781 4.110646 1.794879 2.787136 3.728932 7.343239 4.622368 7.857266 6.090654 5.977158 6.786562 8.233136 4.634234 9.186446 8.831046 7.072871 10.520842 10.211448 10.987352 2.448531 8.620741 9.817790 1.412328 2.827866 10.514982 10.456706 2.454899 0.000000 4.114814 4.113980 2.791415 2.791574 1.795548 4.232284 8.355458 4.996979 8.750636 6.857366 6.529075 7.073749 8.576000 5.121666 9.494099 9.248377 7.978965 10.870039 10.656238 11.400405 2.825558 9.711728 10.824020 2.446755 2.446505 11.534026 11.363945 1.416461 1.416434 0.000000 9.316005 11.229818 13.876314 12.357663 14.334419 8.912694 4.663562 10.000616 5.900050 6.469070 7.685533 7.961008 7.220840 8.934130 7.899505 6.102631 5.589473 7.616251 5.723947 6.569310 10.140212 3.845646 2.458686 10.418121 11.224297 1.413340 2.829302 12.445519 11.719662 12.670467 0.000000 9.328183 10.516328 13.442557 12.525524 14.267329 8.410166 4.499946 9.021992 4.711903 5.754189 6.635429 6.753943 5.705407 8.074393 6.035228 4.723017 4.812083 5.506943 4.018786 4.490163 9.769942 3.842068 2.455196 10.271275 10.767012 2.822434 1.411670 12.102665 11.661601 12.509607 2.447825 0.000000 9.907404 11.288693 14.126578 13.035103 14.847580 9.154800 5.094047 10.030563 5.816661 6.594289 7.625909 7.727055 6.755950 9.005746 7.238538 5.619703 5.711224 6.737194 4.949917 5.604102 10.468120 4.353557 2.840156 10.898772 11.478720 2.447861 2.451610 12.773618 12.252201 13.127020 1.414166 1.415474 0.000000 5.061579 5.215080 7.967419 7.877203 8.991364 3.334012 3.891902 2.652933 2.419173 2.076752 1.103329 2.196437 2.738832 2.132988 3.123859 3.724556 2.523283 4.277366 4.733417 4.965669 4.547351 4.923652 5.644641 5.317669 5.377356 6.913015 5.415602 6.690966 6.643813 7.237556 7.816648 6.523815 7.648590 0.000000 5.626683 3.582444 6.720526 8.012962 8.413050 2.843458 4.724533 3.795928 4.602522 2.737030 2.185027 1.105583 2.179804 2.804764 3.421488 2.724418 3.936415 4.606822 4.115724 4.886888 4.031546 6.088973 6.424314 5.244696 4.374526 7.299871 6.277431 5.767419 6.454487 6.672589 7.962072 7.028382 7.839456 3.090657 0.000000 6.168521 3.619241 6.766951 8.433562 8.648404 3.393640 5.608328 3.100260 4.701480 3.445824 2.182255 1.106455 2.168812 2.625643 2.696055 3.418456 4.466335 4.086804 4.597360 4.866622 4.428530 6.851746 7.273781 5.686021 4.605915 8.354903 6.915510 5.960303 6.833103 6.947845 9.031543 7.712008 8.741299 2.564781 1.782900 0.000000 3.794793 5.051624 7.551776 6.766643 8.185934 2.453191 2.363214 3.958348 3.235789 1.021122 2.155394 2.940836 3.652784 2.761729 4.869887 3.684677 2.073504 5.847638 4.901747 5.863945 3.726151 3.863243 4.610438 4.275404 4.816596 5.443837 5.007040 6.076816 5.655108 6.426590 6.459598 6.088875 6.742910 3.000173 2.745506 3.874295 0.000000 7.910654 6.047459 9.119015 10.471397 10.940385 5.535006 6.162945 4.681999 4.520980 4.511670 3.460099 2.751164 2.180682 4.434520 1.097508 3.436497 4.884881 2.175366 3.918854 3.440942 6.678078 6.994452 7.149300 7.784799 6.999110 8.366616 6.359989 8.329141 9.002832 9.242544 8.846019 6.972265 8.219127 3.027566 3.742449 2.489949 5.286109 0.000000 6.899384 6.039336 9.087927 9.685237 10.540263 4.764045 3.963764 5.832911 4.255588 3.127306 3.484850 2.763285 2.179224 4.729696 3.436003 1.096534 3.606172 3.918583 2.175403 3.440155 6.083925 4.972727 4.737623 7.039210 6.678647 5.421751 4.416572 8.045033 8.347102 8.789208 5.783354 4.844329 5.521034 4.061572 2.526455 3.750932 3.146105 4.345246 0.000000 9.900701 8.362371 11.516620 12.698544 13.351195 7.691736 7.035455 7.058800 5.391968 6.039954 5.430653 4.724251 3.450792 6.684200 2.176317 3.917815 5.971439 1.095766 3.439316 2.180386 8.952162 7.457841 7.152065 10.006745 9.358578 8.269915 5.984782 10.723967 11.296870 11.620846 8.392258 6.147294 7.423664 4.928576 5.553962 4.786060 6.818046 2.501173 5.014338 0.000000 9.105421 8.357783 11.492810 12.052533 13.022867 7.153009 5.205526 7.865823 5.160422 5.081839 5.441461 4.730210 3.449272 6.879431 3.917038 2.175748 4.969106 3.440079 1.095707 2.180538 8.514685 5.591548 4.726662 9.433306 9.120062 5.256769 3.841386 10.503600 10.777082 11.260879 5.048500 3.541417 4.233914 5.617574 4.818846 5.548307 5.325503 5.014542 2.499397 4.348036 0.000000 10.412080 9.314548 12.544696 13.392688 14.266574 8.342929 6.645005 8.365169 5.679191 6.271657 6.199358 5.461067 3.942289 7.659563 3.442249 3.443285 6.014364 2.181473 2.181507 1.095907 9.711095 6.846256 6.067207 10.703476 10.242092 6.873531 4.794671 11.650668 12.059832 12.490771 6.637132 4.442789 5.502202 5.966336 5.963652 5.942023 6.842829 4.345749 4.345770 2.513450 2.515499 0.000000 5.856023 9.297604 11.487378 8.902216 11.316589 6.422483 2.059563 7.331832 3.719285 4.282113 5.636972 6.655727 6.599949 6.439456 7.401619 6.129722 3.247745 7.747731 6.537824 7.349136 7.433204 1.101325 2.177886 7.318316 8.756576 2.661347 3.458194 9.821503 8.558194 9.731941 4.068070 4.625951 4.871848 5.721339 6.773449 7.643397 4.302186 7.988310 5.759673 8.548625 6.500472 7.899163 0.000000 6.129404 9.076616 11.489865 9.317680 11.575434 6.291005 2.114826 6.646554 2.353982 3.851297 4.926744 5.989129 5.768099 5.900927 6.280723 5.526177 2.507380 6.552310 5.827962 6.339925 7.426844 1.104035 2.180407 7.484525 8.709429 3.373283 2.770647 9.872253 8.806241 9.913970 4.567288 4.139601 4.874546 4.684312 6.393711 6.879353 4.298368 6.775756 5.481862 7.216279 6.003783 6.871756 1.812493 0.000000 7.736127 10.545898 12.867706 10.656245 12.898613 7.932555 3.596363 9.169549 5.409097 5.735877 7.133519 7.752271 7.407211 8.122074 8.274849 6.503034 4.865880 8.343361 6.583246 7.551718 9.002345 2.748621 2.178910 9.023941 10.209301 1.097190 3.441403 11.307190 10.244115 11.321137 2.178326 3.919620 3.441336 7.355655 7.685272 8.836601 5.569542 9.087956 5.997506 9.196259 6.146367 7.888117 2.412475 3.667040 0.000000 7.766569 9.156961 12.030806 11.002691 12.771902 6.898399 3.212194 7.150924 2.629915 4.179748 4.928278 5.356612 4.495907 6.333547 4.740495 3.986917 3.062268 4.536751 3.736389 4.039428 8.251044 2.742934 2.177279 8.726002 9.302195 3.438105 1.096077 10.633607 10.131424 11.005455 3.925360 2.182448 3.447257 4.612555 5.861533 6.245228 4.780436 5.485581 4.286835 5.170413 3.861103 4.377774 3.799656 2.615514 4.343398 0.000000 9.982123 11.976144 14.539925 12.922899 14.925643 9.686356 5.516041 10.915644 6.934524 7.358897 8.618686 8.864724 8.159906 9.818420 8.892875 6.981061 6.545066 8.602079 6.599488 7.496150 10.863529 4.721957 3.449710 11.093168 11.937412 2.178703 3.925057 13.117254 12.349545 13.305183 1.095764 3.442014 2.180247 8.815849 8.776506 9.948780 7.245317 9.860440 6.571573 9.389993 5.829554 7.519851 4.754932 5.499858 2.507305 5.021112 0.000000 10.003273 10.765016 13.798104 13.207924 14.812108 8.853133 5.269873 9.278686 5.068823 6.216154 6.897564 6.858556 5.638371 8.392722 5.739040 4.712659 5.336711 4.982057 3.747428 3.916975 10.244046 4.717334 3.445722 10.848196 11.165114 3.918358 2.173874 12.535435 12.252570 13.033045 3.441896 1.095931 2.181460 6.692617 7.223249 7.729145 6.651559 6.676640 5.046327 5.493945 3.314841 3.654164 5.588609 4.861740 5.015545 2.509947 4.349239 0.000000 10.947566 12.074787 14.962613 14.056099 15.792290 10.080115 6.155811 10.964927 6.808640 7.554333 8.524687 8.489692 7.419664 9.934568 7.830606 6.219941 6.729675 7.182611 5.374385 5.943613 11.403289 5.449562 3.936160 11.885844 12.360390 3.441487 3.444563 13.666721 13.236474 14.070108 2.180280 2.182628 1.096009 8.550527 8.578897 9.477733 7.690806 8.845030 6.158485 7.808101 4.534105 5.663899 5.947837 5.950169 4.346977 4.353474 2.512140 2.515176 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1724411 0.0445658 0.0378056</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= 352 354 354 354 356 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 31375 NPrTT= 155582 LenC2= 22255 LenP2D= 64284.</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= 402 RedAO= T EigKep= 2.07D-04 NBF= 402</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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= 354 355 355 355 355 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.43726982234</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.38350002159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053769800753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.69163189564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308131874053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.77316493314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081533037499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92143074742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148265814283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92819484980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006764102375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92948460162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001289751820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92990829497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000423693352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92992571288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017417908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92980181879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000123894091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92983599932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034180532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92982683548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009163838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92983776319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010927706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92983814244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000379255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92983815197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92983815236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92983815233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.92983815233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-3539.92983815</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.529734212280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.679666584290e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.507411544370e+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=      508284 IEndB=      508284 NGot=   402653184 MDV=   402323547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402323547 LenY=   402161502</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">7.53964048e-01 -3.36921501e-01 -1.10508964e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">17 17 17 17 17 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022042654 -0.031923438 0.036592126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025882938 0.029797259 -0.030945770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024141047 0.023742752 -0.037953405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024176122 -0.030267806 0.032579280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050143505 -0.006759337 -0.005547923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007553289 -0.008864318 -0.014117371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012427032 -0.004398836 -0.012472384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029167859 0.027402308 0.060226414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025036054 0.028466425 0.049492056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014551569 0.012382709 0.002638900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006192698 0.002845233 0.020056171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009200068 0.007938034 -0.009034096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008173643 -0.000660498 -0.000349701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043655983 -0.006616112 -0.043066479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001011256 0.001174958 0.006505645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001471230 -0.000261037 -0.002755657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042029741 -0.018870737 -0.044662146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007401985 0.001279551 0.007112062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002472411 0.000166438 -0.011019218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009299625 0.000102051 -0.003198635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008630724 0.000311261 -0.002534605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323702 -0.011751540 0.002207002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005460020 -0.007654290 0.006725643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014229478 0.020261143 -0.028738941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016948157 -0.025162497 0.026021337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001367125 -0.004415623 -0.003007290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001366442 0.005709260 0.010186947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016199461 -0.013902114 0.023859703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016086863 0.020086931 -0.020036804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032838605 0.003919214 0.003829193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003844580 -0.004706964 -0.008894491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003728347 0.006777925 0.003326420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009422539 0.003656735 -0.003173167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008660535 -0.011386219 -0.014440550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005313588 -0.000041652 0.004884463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001290525 -0.003060688 0.003228020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001438817 -0.003206220 0.003011131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000249230 0.000197853 0.002756651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005192504 -0.000267095 -0.002770543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002747948 0.000173792 0.002055725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001054437 -0.000162485 -0.004698708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004940683 -0.000383789 -0.001713230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007093463 0.000846706 0.003359741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001120420 0.000342482 -0.001411766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002588240 -0.004430962 -0.001328725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000085729 -0.001354806 0.000312568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002435709 -0.002256073 -0.003718740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002534780 0.003778388 0.002351934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004635891 0.001405726 -0.001728789</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060226414</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016526817</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97473548173</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97491151977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000176038040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97491233926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000819491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97545200018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000539660926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97547667780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024677618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97546573132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010946482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97547827702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012545700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97547883958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000562557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97547884211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97547884228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97547884248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97547884260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</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">-3539.97547884</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.527572138581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.657706399566e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.398755635523e+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=      508284 IEndB=      508284 NGot=   402653184 MDV=   402323547</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402323547 LenY=   402161502</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="402">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402</array>
                     <array dataType="xsd:string" dictRef="x:label" size="402">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="402">-100.747056 -100.744557 -100.743332 -100.743080 -100.742931 -18.851764 -18.805341 -18.801891 -18.750742 -14.041324 -10.067761 -10.050710 -10.030103 -10.022924 -10.022243 -10.021921 -10.020512 -10.019578 -9.982130 -9.957686 -9.925655 -9.922563 -9.919018 -9.912021 -9.911927 -9.911377 -9.910278 -9.909745 -9.909629 -9.909624 -9.909220 -9.908747 -9.905994 -9.225746 -9.223216 -9.222127 -9.221872 -9.221720 -7.052285 -7.049817 -7.048775 -7.048525 -7.048371 -7.037524 -7.036845 -7.035066 -7.034175 -7.033959 -7.033720 -7.033565 -7.033010 -7.032745 -7.032603 -1.054241 -1.009097 -0.987224 -0.928827 -0.891571 -0.872215 -0.852794 -0.836339 -0.812057 -0.799510 -0.784323 -0.781340 -0.780592 -0.743490 -0.712359 -0.705601 -0.695358 -0.683662 -0.678223 -0.677479 -0.635110 -0.631156 -0.600793 -0.591532 -0.560666 -0.560037 -0.550697 -0.549267 -0.536329 -0.529153 -0.522935 -0.508640 -0.483689 -0.477065 -0.465290 -0.462786 -0.452885 -0.445129 -0.437894 -0.437425 -0.432012 -0.426993 -0.423695 -0.419153 -0.413814 -0.409977 -0.408130 -0.402660 -0.396694 -0.387745 -0.386800 -0.378509 -0.377781 -0.374690 -0.370085 -0.365953 -0.363512 -0.358406 -0.347801 -0.342039 -0.330971 -0.323509 -0.321930 -0.320726 -0.319271 -0.314864 -0.314615 -0.311326 -0.310465 -0.306646 -0.304690 -0.301620 -0.298266 -0.297206 -0.294250 -0.278712 -0.277825 -0.252311 -0.251554 -0.249221 -0.236716 -0.235477 -0.231542 -0.228218 -0.225935 -0.220160 -0.112510 -0.095957 -0.093809 -0.087413 -0.056110 -0.051603 -0.043591 -0.042476 -0.040665 -0.039413 -0.013246 -0.011186 0.010205 0.031943 0.045490 0.054133 0.080109 0.082014 0.089061 0.092124 0.096770 0.099215 0.105192 0.106687 0.116213 0.121558 0.125823 0.129367 0.132427 0.140213 0.142779 0.147603 0.151368 0.153401 0.156078 0.161480 0.168635 0.176745 0.181820 0.184912 0.190619 0.192843 0.199679 0.201353 0.212735 0.214492 0.219568 0.226849 0.231465 0.236616 0.238068 0.252030 0.254797 0.256096 0.266137 0.275915 0.278555 0.281031 0.283693 0.288896 0.294356 0.299650 0.305459 0.307328 0.312228 0.314124 0.315079 0.317021 0.320634 0.324192 0.324869 0.331714 0.335887 0.337372 0.340594 0.342808 0.349487 0.353346 0.355550 0.358267 0.359190 0.363888 0.367661 0.374752 0.377079 0.381578 0.384980 0.390630 0.392592 0.399517 0.402303 0.407942 0.411175 0.420498 0.420993 0.431403 0.435075 0.436229 0.442717 0.448011 0.457517 0.463739 0.465496 0.468975 0.478284 0.481360 0.485002 0.489000 0.491342 0.493635 0.499884 0.503809 0.511199 0.523636 0.536525 0.538666 0.550027 0.557495 0.566801 0.575931 0.584867 0.591204 0.600435 0.606426 0.608848 0.617894 0.622377 0.622796 0.634044 0.636421 0.642177 0.649098 0.651658 0.659890 0.663151 0.675119 0.679936 0.684658 0.691746 0.694987 0.698985 0.705681 0.712533 0.719346 0.723951 0.732115 0.735009 0.747220 0.760174 0.767694 0.779622 0.790209 0.801462 0.804359 0.807957 0.825724 0.828730 0.843958 0.855907 0.863175 0.873653 0.877618 0.900686 0.908013 0.915210 0.919923 0.925592 0.931423 0.941868 0.945871 0.948297 0.955195 0.970087 0.983360 0.986082 0.992499 1.003669 1.010507 1.021922 1.036370 1.044980 1.061690 1.081438 1.084697 1.103832 1.117898 1.123722 1.126316 1.142087 1.158026 1.173351 1.186232 1.199224 1.217594 1.229988 1.243584 1.255517 1.272434 1.296708 1.323668 1.337000 1.380413 1.457631 1.495595 1.503666 1.543516 1.675360 1.694780 1.745178 1.756913 5.801285 5.810328 5.831487 5.835008 5.841098 5.852769 5.860771 5.864538 5.873592 5.875022 5.882440 5.892643 5.893515 5.936503 5.986239 8.604108 8.787432 8.844091 8.902800 8.937112 22.187920 22.291505 22.313569 22.378358 22.418136 22.490221 22.491286 22.518151 22.537482 22.551354 22.553811 22.593982 22.596849 22.608457 22.614177 22.641955 22.653751 22.672079 22.673772 22.677494 22.740839 22.771969 22.778323 31.489198 41.504314 41.519544 41.523701 41.544091 217.483318 217.692340 217.757063 217.823586 217.852434</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="402">137.016838 137.016851 137.016821 137.016826 137.016822 29.114788 29.116054 29.116177 29.117506 22.044963 15.956047 15.958858 15.955451 15.955752 15.955172 15.955537 15.954851 15.954886 15.957201 15.957883 15.956008 15.955330 15.955397 15.956259 15.954966 15.956130 15.955740 15.955295 15.955710 15.955707 15.955656 15.955020 15.954564 21.398619 21.398636 21.398438 21.398431 21.398423 20.478547 20.478522 20.478260 20.478253 20.478259 20.498361 20.498663 20.498298 20.498927 20.498175 20.498156 20.498165 20.498814 20.498828 20.498848 2.489679 2.405651 2.791221 2.754764 1.909600 2.010471 2.373861 2.526495 2.892246 3.034114 1.524081 1.565544 2.479479 1.686782 2.135631 1.627793 2.520939 1.811030 1.603694 1.611843 1.718913 1.877555 1.721584 2.088856 1.953973 1.632714 1.438232 1.470229 1.509950 1.511797 1.403843 1.552931 2.144202 1.592255 1.063426 1.180277 2.068589 2.043618 1.821962 2.021090 1.624729 1.382897 1.368758 1.464948 1.948680 1.641915 1.691423 1.716313 1.774828 2.027161 1.826512 1.322380 1.257294 1.368716 1.601974 1.478338 1.505213 1.466886 1.885948 1.414642 1.174896 2.260943 1.138032 2.261706 2.235424 1.559931 2.319426 2.281775 1.691259 1.555574 2.433607 1.469809 1.542794 2.515358 2.257498 2.663730 2.430064 2.170416 2.123678 2.068806 2.221562 1.772753 1.217136 1.243959 1.324559 1.564215 2.794156 1.897932 1.841349 2.263234 2.792785 1.533543 1.501868 2.256920 1.918197 1.485552 3.167761 2.416565 3.024965 2.353917 2.186834 2.248999 1.481581 1.570888 1.279936 1.243557 1.746397 1.511704 1.406552 1.392898 1.469435 1.483543 1.142820 1.697749 1.277535 1.470512 1.422615 1.561436 1.637034 1.542697 1.415963 1.455942 1.337815 1.491788 1.393058 1.592053 1.821799 1.594323 1.608700 1.561323 1.665097 1.790183 1.078202 1.331832 1.333132 1.535498 1.271361 1.477674 1.693298 1.303609 1.400792 1.552875 1.427286 1.559425 1.514154 1.661467 1.471311 1.639502 1.810100 1.671060 2.023617 1.663885 1.697791 1.550758 2.016205 2.590707 1.878985 2.452511 1.849968 1.827542 2.005798 1.956039 1.956109 1.850673 1.718344 1.824176 1.801980 1.823410 1.666689 1.684769 1.783061 1.740080 1.942363 1.894884 1.622955 1.810091 1.949628 1.894116 1.775261 1.973337 1.848666 2.240881 2.066955 1.876413 2.166079 2.101974 2.332711 2.436227 2.274673 2.577380 2.476651 2.348036 2.330930 2.534497 2.782609 2.035731 2.507029 2.307240 2.256861 2.191980 2.115535 2.411419 2.141080 2.498479 2.408776 2.192945 2.990463 2.323680 2.486151 2.365090 2.750712 2.966756 2.340552 3.058921 2.981531 2.800204 2.540585 2.916523 2.874226 3.029682 2.237505 2.393791 2.462621 2.293713 2.834833 2.642741 2.299376 2.968785 2.582581 2.721676 2.665850 2.804605 2.661294 2.726841 2.603072 2.680370 2.551197 2.748133 2.684337 2.671997 2.702915 2.849723 2.688848 2.715883 2.862164 2.914570 2.797068 2.975052 2.866188 2.944998 2.903107 2.902430 2.962010 2.983361 3.272389 2.957608 2.886070 2.968585 2.933984 2.973589 2.877664 2.928111 3.015631 3.019758 2.998056 3.029169 3.039773 3.132343 2.881317 2.954564 2.683379 2.908918 3.086038 3.328055 2.921449 2.677209 3.832891 2.712428 3.556755 3.359632 2.953989 3.131858 2.931797 4.186349 2.956775 2.756032 2.788256 2.949141 3.289879 3.255852 2.963885 3.353454 5.160598 5.138724 5.361909 5.262601 16.522189 16.518901 16.515547 16.522735 16.568384 16.517610 16.542403 16.530122 16.514204 16.568473 16.544597 16.574759 16.586378 16.519613 16.491064 34.773945 34.867720 34.902516 34.938115 34.930880 57.405000 57.409192 57.406963 57.395403 57.404829 57.407608 57.407278 57.409868 57.410348 57.406435 57.406046 57.397884 57.397459 57.399492 57.398316 57.393310 57.387487 57.393756 57.387475 57.395337 57.385980 57.381659 57.382085 80.073656 105.844473 105.840906 105.844481 105.845392 561.717308 561.947154 562.018225 562.090601 562.120326</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.527572138581D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT41901.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-12T17:32:48.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">Cl Cl Cl Cl Cl O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.123264 0.106026 0.105585 0.109138 0.114903 -0.301533 -0.258407 -0.106936 -0.268474 -0.392096 -0.223965 -0.617187 0.548622 0.195554 -0.397516 -0.465549 0.324220 -0.200796 -0.225606 -0.257826 0.877079 -0.510882 0.489045 -0.394556 -0.465785 -0.410732 -0.349907 -0.115142 -0.122098 -0.160702 -0.227682 -0.242697 -0.245965 0.288381 0.247352 0.241126 0.329255 0.260634 0.239603 0.222979 0.228732 0.231268 0.222398 0.241032 0.238901 0.281095 0.230043 0.233322 0.232480</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.12005152e-01 -4.70711466e-01 -1.02046456e+00</array>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6120052 -0.4707115 -1.0204646</array>
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                  <atom elementType="H"
                        id="a36"
                        x3="-0.30217103"
                        y3="3.13956562"
                        z3="-0.61112919"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.00944633"
                        y3="-0.70919625"
                        z3="-0.277204"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.70466387"
                        y3="4.25089165"
                        z3="0.35707177"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.11933279"
                        y3="0.70135138"
                        z3="-2.11476456"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.16568079"
                        y3="4.66141083"
                        z3="0.18174884"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.58096976"
                        y3="1.10143941"
                        z3="-2.27986802"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.61615042"
                        y3="3.09004924"
                        z3="-1.13900615"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.49649294"
                        y3="-3.5805563"
                        z3="1.71888312"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.92950281"
                        y3="-2.03701525"
                        z3="2.56452806"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.02105212"
                        y3="-4.53343245"
                        z3="0.11022437"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.49641153"
                        y3="-0.37906385"
                        z3="1.28511083"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.14874195"
                        y3="-4.41057705"
                        z3="-1.21054058"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.62196009"
                        y3="-0.24771157"
                        z3="-0.04328106"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.45334183"
                        y3="-2.26536835"
                        z3="-1.29387168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">531.5153999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H16Cl5NO4/c24-16-17(25)19(27)21(20(28)18(16)26)33-22(30)15(11-13-7-3-1-4-8-13)29-23(31)32-12-14-9-5-2-6-10-14/h1-10,15,29H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,33,18,19,31,32,15,16,26,27,12,22,13,23,11,30,28,29,25,24,21,14,17,5,3,4,2,1,10,8,9,7,6/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,30.1,31.1/rA:49ClClClClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s6s8s11;s13;s13;s7s9s10;s15;s16;s18s19;s6;s7;s22;s1s21;s2s21;s23;s23;s3s25;s4s24;s5s28s29;s26;s27;s31s32;s11;s12;s12;s10;s15;s16;s18;s19;s20;s22;s22;s26;s27;s31;s32;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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000274174</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H16Cl5NO4)]</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="Cl"
                        id="a1"
                        x3="-3.11339"
                        y3="-1.9095"
                        z3="1.54632"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.65334"
                        y3="2.44599"
                        z3="-1.78907"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-6.86489"
                        y3="2.04335"
                        z3="-1.84427"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="-6.32127"
                        y3="-2.37646"
                        z3="1.50285"/>
                  <atom elementType="Cl"
                        id="a5"
                        x3="-8.18865"
                        y3="-0.38614"
                        z3="-0.20168"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.20893"
                        y3="0.37004"
                        z3="-0.15197"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.69604"
                        y3="-1.89208"
                        z3="0.85279"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.23708"
                        y3="2.01543"
                        z3="1.53458"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.03925"
                        y3="0.09119"
                        z3="2.09609"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.42373"
                        y3="-0.07495"
                        z3="0.39568"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.07792"
                        y3="1.29008"
                        z3="0.52525"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.24622"
                        y3="2.18567"
                        z3="-0.72768"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.73668"
                        y3="2.44495"
                        z3="-0.86478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.5863"
                        y3="1.30623"
                        z3="0.76142"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.33209"
                        y3="3.56045"
                        z3="-0.22098"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.56418"
                        y3="1.56666"
                        z3="-1.60905"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.44041"
                        y3="-0.55398"
                        z3="1.19699"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.72133"
                        y3="3.79353"
                        z3="-0.31828"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.95541"
                        y3="1.79404"
                        z3="-1.7058"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.53813"
                        y3="2.90897"
                        z3="-1.06096"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.61034"
                        y3="0.23625"
                        z3="-0.12261"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.8356"
                        y3="-2.5411"
                        z3="1.58679"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.11853"
                        y3="-2.46479"
                        z3="0.78762"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.19145"
                        y3="-0.82632"
                        z3="0.60382"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.42933"
                        y3="1.11117"
                        z3="-0.86922"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.5917"
                        y3="-3.59687"
                        z3="0.07797"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.86262"
                        y3="-1.25641"
                        z3="0.73964"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.82931"
                        y3="0.92687"
                        z3="-0.89379"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.59023"
                        y3="-1.02024"
                        z3="0.58206"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-6.41006"
                        y3="-0.14225"
                        z3="-0.16848"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.78934"
                        y3="-3.52818"
                        z3="-0.66933"/>
                  <atom elementType="C"
                        id="a32"
                        x3="6.05503"
                        y3="-1.18511"
                        z3="-0.01261"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.5234"
                        y3="-2.32037"
                        z3="-0.71645"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.39818"
                        y3="1.73351"
                        z3="1.41634"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.15789"
                        y3="1.67901"
                        z3="-1.6234"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.30217"
                        y3="3.13957"
                        z3="-0.61113"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.00945"
                        y3="-0.7092"
                        z3="-0.2772"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.70466"
                        y3="4.25089"
                        z3="0.35707"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.11933"
                        y3="0.70135"
                        z3="-2.11477"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.16568"
                        y3="4.66141"
                        z3="0.18175"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.58097"
                        y3="1.10144"
                        z3="-2.27987"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.61615"
                        y3="3.09005"
                        z3="-1.13901"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.49649"
                        y3="-3.58056"
                        z3="1.71888"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.9295"
                        y3="-2.03701"
                        z3="2.56453"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.02105"
                        y3="-4.53343"
                        z3="0.11022"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.49641"
                        y3="-0.37906"
                        z3="1.28511"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.14874"
                        y3="-4.41058"
                        z3="-1.21054"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.62196"
                        y3="-0.24771"
                        z3="-0.04328"/>
                  <atom elementType="H"
                        id="a49"
                        x3="7.45334"
                        y3="-2.26537"
                        z3="-1.29387"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
               </bondArray>
               <formula concise="C23H16Cl5NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">531.5153999999998</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/C23H16Cl5NO4/c24-16-17(25)19(27)21(20(28)18(16)26)33-22(30)15(11-13-7-3-1-4-8-13)29-23(31)32-12-14-9-5-2-6-10-14/h1-10,15,29H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,33,18,19,31,32,15,16,26,27,12,22,13,23,11,30,28,29,25,24,21,14,17,5,3,4,2,1,10,8,9,7,6/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,30.1,31.1/rA:49ClClClClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s6s8s11;s13;s13;s7s9s10;s15;s16;s18s19;s6;s7;s22;s1s21;s2s21;s23;s23;s3s25;s4s24;s5s28s29;s26;s27;s31s32;s11;s12;s12;s10;s15;s16;s18;s19;s20;s22;s22;s26;s27;s31;s32;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-28785.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=000274174-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=3GB</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">000274174</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">35 35 35 35 35 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">3 3 3 3 3 0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000136 0.000036 0.072195 0.023728</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.804014e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4110.7607590277</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">402</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">916</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">402</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">139</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">139</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.113393"
                                 y3="-1.909504"
                                 z3="1.546318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.653338"
                                 y3="2.445994"
                                 z3="-1.789068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-6.864892"
                                 y3="2.043348"
                                 z3="-1.844267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-6.321269"
                                 y3="-2.376457"
                                 z3="1.502851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-8.188654"
                                 y3="-0.386143"
                                 z3="-0.201676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.208925"
                                 y3="0.370043"
                                 z3="-0.151973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.696041"
                                 y3="-1.892078"
                                 z3="0.852788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.237076"
                                 y3="2.015434"
                                 z3="1.534583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.039254"
                                 y3="0.09119"
                                 z3="2.096093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.423732"
                                 y3="-0.074948"
                                 z3="0.395682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.077918"
                                 y3="1.29008"
                                 z3="0.525248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.24622"
                                 y3="2.185665"
                                 z3="-0.72768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.736681"
                                 y3="2.444948"
                                 z3="-0.864778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.586298"
                                 y3="1.30623"
                                 z3="0.761422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.332094"
                                 y3="3.560445"
                                 z3="-0.220975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.564177"
                                 y3="1.566655"
                                 z3="-1.609048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.440414"
                                 y3="-0.553979"
                                 z3="1.196985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.721328"
                                 y3="3.793525"
                                 z3="-0.318279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.955406"
                                 y3="1.794037"
                                 z3="-1.705801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.538127"
                                 y3="2.908973"
                                 z3="-1.060961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.61034"
                                 y3="0.236249"
                                 z3="-0.122614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.835604"
                                 y3="-2.541099"
                                 z3="1.586788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.118529"
                                 y3="-2.46479"
                                 z3="0.787621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.191449"
                                 y3="-0.826318"
                                 z3="0.603824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.429331"
                                 y3="1.11117"
                                 z3="-0.869223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.5917"
                                 y3="-3.596872"
                                 z3="0.077966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.862619"
                                 y3="-1.256414"
                                 z3="0.739643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.829311"
                                 y3="0.926865"
                                 z3="-0.893793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.590231"
                                 y3="-1.020244"
                                 z3="0.582058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.410056"
                                 y3="-0.142254"
                                 z3="-0.168478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.789345"
                                 y3="-3.528178"
                                 z3="-0.669333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.055031"
                                 y3="-1.18511"
                                 z3="-0.012608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.523396"
                                 y3="-2.320365"
                                 z3="-0.716454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.398182"
                                 y3="1.733508"
                                 z3="1.416335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.157885"
                                 y3="1.67901"
                                 z3="-1.623399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.302171"
                                 y3="3.139566"
                                 z3="-0.611129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.009446"
                                 y3="-0.709196"
                                 z3="-0.277204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.704664"
                                 y3="4.250892"
                                 z3="0.357072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.119333"
                                 y3="0.701351"
                                 z3="-2.114765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.165681"
                                 y3="4.661411"
                                 z3="0.181749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.58097"
                                 y3="1.101439"
                                 z3="-2.279868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.61615"
                                 y3="3.090049"
                                 z3="-1.139006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.496493"
                                 y3="-3.580556"
                                 z3="1.718883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.929503"
                                 y3="-2.037015"
                                 z3="2.564528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.021052"
                                 y3="-4.533432"
                                 z3="0.110224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.496412"
                                 y3="-0.379064"
                                 z3="1.285111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.148742"
                                 y3="-4.410577"
                                 z3="-1.210541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.62196"
                                 y3="-0.247712"
                                 z3="-0.043281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.453342"
                                 y3="-2.265368"
                                 z3="-1.293872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                        </bondArray>
                        <formula concise="C23H16Cl5NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">531.5153999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16Cl5NO4/c24-16-17(25)19(27)21(20(28)18(16)26)33-22(30)15(11-13-7-3-1-4-8-13)29-23(31)32-12-14-9-5-2-6-10-14/h1-10,15,29H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,33,18,19,31,32,15,16,26,27,12,22,13,23,11,30,28,29,25,24,21,14,17,5,3,4,2,1,10,8,9,7,6/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,30.1,31.1/rA:49ClClClClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s6s8s11;s13;s13;s7s9s10;s15;s16;s18s19;s6;s7;s22;s1s21;s2s21;s23;s23;s3s25;s4s24;s5s28s29;s26;s27;s31s32;s11;s12;s12;s10;s15;s16;s18;s19;s20;s22;s22;s26;s27;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 5.512414 0.000000 6.418321 3.237167 0.000000 3.241975 6.419550 5.570763 0.000000 5.579820 5.577625 3.217589 3.217746 0.000000 2.983050 3.012637 5.228942 5.214698 6.027557 0.000000 4.859212 7.376593 9.800574 8.058192 10.054200 4.623364 0.000000 4.021593 3.638384 5.730104 5.997528 6.648567 2.356390 5.585956 0.000000 5.554710 7.283212 9.930819 8.737251 10.493698 4.814414 2.365788 4.722818 0.000000 4.147386 5.267901 7.913823 7.212337 8.638685 2.725587 2.264879 3.570251 2.351364 0.000000 4.527033 4.413142 7.228072 7.306068 8.313975 2.417910 3.657915 2.491357 2.896085 1.460048 0.000000 5.764415 4.049799 7.199648 8.301815 8.833911 3.107356 4.607369 3.363565 3.946580 2.530578 1.573838 0.000000 6.949666 5.468694 8.666472 9.684120 10.342488 4.514546 4.664920 4.661777 3.794533 3.108451 2.560988 1.519045 0.000000 3.645412 3.475157 5.932665 6.044158 6.883516 1.448586 4.583805 1.234609 4.049975 2.466098 1.526843 2.519713 3.870839 0.000000 7.918143 6.286996 9.461565 10.634805 11.236640 5.550160 5.593526 5.132870 4.182139 4.151890 3.394048 2.549047 1.418919 4.626055 0.000000 7.367144 6.281969 9.444041 10.207017 11.018960 5.132003 4.333259 5.756375 4.022513 3.360849 3.407694 2.555955 1.417775 4.786793 2.440452 0.000000 4.764099 6.622889 9.218103 7.978640 9.731566 3.998897 1.405107 4.498865 1.258272 1.380290 2.481354 3.554727 3.651329 3.579257 4.442318 3.692391 0.000000 9.094761 7.639683 10.837888 11.926397 12.622634 6.849510 6.148111 6.488242 4.729255 5.133124 4.627423 3.850870 2.460924 5.960141 1.412008 2.822062 5.138033 0.000000 8.617448 7.637078 10.824056 11.545498 12.429552 6.514685 5.023799 6.992563 4.585382 4.514649 4.636729 3.855925 2.460436 6.085690 2.821356 1.413005 4.501614 2.444987 0.000000 9.410706 8.236783 11.462623 12.346473 13.174487 7.266026 5.898303 7.310173 4.914393 5.287139 5.142445 4.365171 2.846385 6.587750 2.448790 2.449223 5.165867 1.414627 1.413671 0.000000 2.763430 2.768012 4.101439 4.100915 4.621102 1.408093 5.799902 2.792428 6.071377 4.079119 3.742765 4.363414 5.832649 2.454206 6.809734 6.488769 5.279765 8.151433 7.885030 8.626788 0.000000 5.982568 8.852902 11.264498 9.158738 11.374388 6.078265 1.502860 6.818856 2.796875 3.649351 4.928835 5.865490 5.663786 5.919154 6.383602 5.211591 2.459095 6.673923 5.557743 6.293842 7.223982 0.000000 7.292781 9.547620 12.160826 10.464642 12.520632 6.996841 2.490119 7.811791 3.545210 4.417747 5.637203 6.238401 5.701680 6.838591 6.364909 4.940909 3.315279 6.367675 4.937749 5.698302 8.237691 1.513403 0.000000 1.795492 4.089440 4.623357 2.783400 4.101248 2.435757 5.988353 3.572316 6.472275 4.680574 4.626711 5.526106 6.928254 3.370372 7.904467 7.500774 5.669558 9.208977 8.864078 9.639990 1.412249 7.299737 8.471960 0.000000 4.085462 1.797230 2.784174 4.622738 4.101228 2.448248 7.035979 3.376679 7.188606 5.153550 4.572893 4.799516 6.308620 3.283274 7.220529 7.047266 6.441727 8.598361 8.453992 9.147905 1.411970 8.494136 9.412679 2.445468 0.000000 8.023199 10.391472 12.913581 11.073058 13.180456 7.876407 3.448407 8.958342 4.918294 5.465972 6.774046 7.278049 6.748592 7.916766 7.511483 5.798179 4.521284 7.452015 5.713895 6.605001 9.055745 2.544617 1.417431 9.224760 10.219678 0.000000 8.043259 9.624122 12.453896 11.265715 13.114083 7.310751 3.231731 7.857645 3.409895 4.606288 5.562329 5.942397 5.103502 6.939463 5.525258 4.332309 3.523360 5.284281 4.013537 4.549497 8.646535 2.544968 1.419910 9.065295 9.722872 2.447235 0.000000 4.623347 2.800737 1.795094 4.110701 2.787385 3.737318 8.223619 4.470587 8.458847 6.462733 5.934991 6.206790 7.716842 4.570209 8.602149 8.448169 7.707993 9.988176 9.856573 10.556537 2.448571 9.657164 10.643777 2.828268 1.412273 11.402017 11.034137 0.000000 2.802732 4.624781 4.110646 1.794879 2.787136 3.728931 7.343238 4.622369 7.857266 6.090654 5.977158 6.786562 8.233136 4.634235 9.186447 8.831045 7.072871 10.520842 10.211448 10.987352 2.448531 8.620741 9.817789 1.412329 2.827867 10.514982 10.456705 2.454899 0.000000 4.114813 4.113980 2.791416 2.791574 1.795549 4.232283 8.355458 4.996979 8.750635 6.857366 6.529074 7.073749 8.576000 5.121666 9.494099 9.248377 7.978965 10.870039 10.656237 11.400405 2.825558 9.711727 10.824020 2.446755 2.446505 11.534026 11.363945 1.416461 1.416433 0.000000 9.316006 11.229817 13.876314 12.357662 14.334418 8.912694 4.663562 10.000616 5.900050 6.469069 7.685532 7.961008 7.220839 8.934130 7.899505 6.102630 5.589473 7.616250 5.723947 6.569310 10.140212 3.845646 2.458686 10.418120 11.224297 1.413339 2.829301 12.445520 11.719661 12.670467 0.000000 9.328183 10.516328 13.442557 12.525523 14.267328 8.410166 4.499945 9.021991 4.711903 5.754189 6.635429 6.753942 5.705406 8.074392 6.035227 4.723017 4.812082 5.506942 4.018786 4.490162 9.769942 3.842068 2.455196 10.271274 10.767012 2.822435 1.411670 12.102665 11.661601 12.509606 2.447824 0.000000 9.907404 11.288693 14.126578 13.035102 14.847580 9.154800 5.094046 10.030563 5.816661 6.594289 7.625909 7.727054 6.755949 9.005745 7.238538 5.619703 5.711224 6.737194 4.949918 5.604102 10.468120 4.353557 2.840156 10.898771 11.478719 2.447861 2.451610 12.773618 12.252200 13.127019 1.414165 1.415475 0.000000 5.061580 5.215080 7.967419 7.877202 8.991364 3.334012 3.891901 2.652932 2.419173 2.076752 1.103329 2.196438 2.738832 2.132988 3.123860 3.724556 2.523283 4.277365 4.733417 4.965668 4.547351 4.923652 5.644641 5.317668 5.377356 6.913015 5.415602 6.690967 6.643814 7.237556 7.816648 6.523814 7.648590 0.000000 5.626683 3.582444 6.720526 8.012962 8.413050 2.843458 4.724533 3.795928 4.602522 2.737030 2.185028 1.105583 2.179804 2.804764 3.421489 2.724418 3.936415 4.606822 4.115724 4.886888 4.031546 6.088973 6.424314 5.244695 4.374526 7.299872 6.277431 5.767419 6.454486 6.672589 7.962072 7.028382 7.839456 3.090657 0.000000 6.168521 3.619241 6.766951 8.433562 8.648404 3.393640 5.608328 3.100260 4.701480 3.445824 2.182256 1.106456 2.168813 2.625643 2.696055 3.418456 4.466336 4.086804 4.597360 4.866622 4.428530 6.851746 7.273781 5.686021 4.605915 8.354904 6.915510 5.960304 6.833103 6.947844 9.031543 7.712008 8.741299 2.564781 1.782900 0.000000 3.794794 5.051624 7.551776 6.766644 8.185934 2.453191 2.363213 3.958348 3.235789 1.021122 2.155394 2.940836 3.652783 2.761729 4.869888 3.684677 2.073504 5.847637 4.901746 5.863944 3.726151 3.863243 4.610438 4.275404 4.816597 5.443837 5.007039 6.076817 5.655108 6.426590 6.459598 6.088874 6.742910 3.000173 2.745506 3.874295 0.000000 7.910655 6.047459 9.119015 10.471397 10.940385 5.535006 6.162945 4.681999 4.520981 4.511670 3.460100 2.751165 2.180683 4.434520 1.097508 3.436498 4.884881 2.175366 3.918855 3.440941 6.678078 6.994453 7.149301 7.784799 6.999111 8.366617 6.359989 8.329141 9.002832 9.242544 8.846019 6.972265 8.219127 3.027566 3.742450 2.489949 5.286109 0.000000 6.899385 6.039337 9.087927 9.685237 10.540263 4.764046 3.963763 5.832911 4.255589 3.127307 3.484850 2.763285 2.179225 4.729697 3.436004 1.096534 3.606171 3.918583 2.175403 3.440154 6.083925 4.972728 4.737624 7.039209 6.678647 5.421751 4.416572 8.045034 8.347103 8.789208 5.783353 4.844328 5.521034 4.061573 2.526456 3.750933 3.146104 4.345247 0.000000 9.900702 8.362371 11.516620 12.698544 13.351195 7.691737 7.035455 7.058800 5.391969 6.039954 5.430653 4.724252 3.450792 6.684199 2.176317 3.917816 5.971438 1.095766 3.439316 2.180386 8.952162 7.457841 7.152066 10.006745 9.358578 8.269915 5.984782 10.723968 11.296870 11.620846 8.392258 6.147294 7.423664 4.928577 5.553962 4.786060 6.818045 2.501173 5.014339 0.000000 9.105421 8.357783 11.492811 12.052532 13.022868 7.153010 5.205525 7.865823 5.160422 5.081838 5.441461 4.730210 3.449272 6.879432 3.917039 2.175748 4.969105 3.440079 1.095708 2.180539 8.514685 5.591548 4.726662 9.433306 9.120062 5.256769 3.841386 10.503601 10.777082 11.260879 5.048499 3.541416 4.233914 5.617575 4.818847 5.548308 5.325503 5.014543 2.499397 4.348037 0.000000 10.412080 9.314548 12.544696 13.392687 14.266573 8.342929 6.645005 8.365168 5.679191 6.271657 6.199358 5.461067 3.942288 7.659562 3.442249 3.443284 6.014363 2.181472 2.181507 1.095907 9.711094 6.846256 6.067207 10.703475 10.242091 6.873531 4.794671 11.650668 12.059832 12.490770 6.637132 4.442789 5.502202 5.966336 5.963652 5.942022 6.842828 4.345748 4.345770 2.513450 2.515499 0.000000 5.856024 9.297604 11.487378 8.902216 11.316589 6.422483 2.059564 7.331831 3.719284 4.282112 5.636972 6.655727 6.599948 6.439456 7.401620 6.129722 3.247745 7.747730 6.537824 7.349135 7.433204 1.101325 2.177885 7.318316 8.756576 2.661347 3.458193 9.821504 8.558193 9.731941 4.068070 4.625950 4.871847 5.721339 6.773449 7.643397 4.302186 7.988310 5.759673 8.548625 6.500472 7.899162 0.000000 6.129405 9.076616 11.489865 9.317680 11.575434 6.291005 2.114826 6.646553 2.353982 3.851297 4.926744 5.989129 5.768098 5.900927 6.280723 5.526177 2.507380 6.552309 5.827962 6.339924 7.426844 1.104035 2.180407 7.484524 8.709429 3.373284 2.770646 9.872254 8.806241 9.913970 4.567288 4.139601 4.874546 4.684312 6.393711 6.879354 4.298368 6.775756 5.481862 7.216279 6.003783 6.871755 1.812493 0.000000 7.736128 10.545898 12.867706 10.656245 12.898613 7.932555 3.596363 9.169548 5.409097 5.735876 7.133519 7.752271 7.407210 8.122074 8.274848 6.503033 4.865880 8.343360 6.583245 7.551717 9.002345 2.748621 2.178910 9.023941 10.209301 1.097189 3.441402 11.307190 10.244114 11.321137 2.178326 3.919620 3.441335 7.355654 7.685272 8.836600 5.569542 9.087956 5.997505 9.196259 6.146366 7.888116 2.412475 3.667040 0.000000 7.766570 9.156962 12.030807 11.002691 12.771902 6.898400 3.212194 7.150924 2.629916 4.179748 4.928278 5.356612 4.495907 6.333548 4.740496 3.986917 3.062268 4.536751 3.736390 4.039428 8.251044 2.742934 2.177279 8.726002 9.302195 3.438105 1.096078 10.633608 10.131424 11.005455 3.925359 2.182448 3.447256 4.612556 5.861534 6.245229 4.780436 5.485582 4.286835 5.170414 3.861103 4.377774 3.799656 2.615514 4.343397 0.000000 9.982123 11.976144 14.539925 12.922899 14.925642 9.686356 5.516041 10.915643 6.934524 7.358897 8.618686 8.864724 8.159905 9.818420 8.892875 6.981061 6.545065 8.602079 6.599488 7.496150 10.863529 4.721957 3.449711 11.093168 11.937412 2.178703 3.925057 13.117255 12.349545 13.305183 1.095765 3.442014 2.180246 8.815849 8.776506 9.948780 7.245317 9.860440 6.571573 9.389993 5.829553 7.519851 4.754932 5.499858 2.507305 5.021112 0.000000 10.003273 10.765016 13.798104 13.207924 14.812108 8.853133 5.269873 9.278685 5.068823 6.216154 6.897564 6.858556 5.638371 8.392722 5.739040 4.712659 5.336710 4.982056 3.747429 3.916975 10.244046 4.717334 3.445722 10.848195 11.165114 3.918358 2.173875 12.535436 12.252570 13.033044 3.441896 1.095931 2.181460 6.692617 7.223249 7.729146 6.651559 6.676640 5.046327 5.493945 3.314841 3.654164 5.588609 4.861740 5.015544 2.509947 4.349239 0.000000 10.947566 12.074787 14.962613 14.056099 15.792290 10.080115 6.155811 10.964927 6.808640 7.554333 8.524687 8.489692 7.419664 9.934568 7.830606 6.219941 6.729675 7.182611 5.374385 5.943613 11.403289 5.449563 3.936161 11.885843 12.360390 3.441488 3.444563 13.666722 13.236474 14.070108 2.180281 2.182629 1.096009 8.550527 8.578897 9.477733 7.690806 8.845030 6.158485 7.808101 4.534104 5.663899 5.947837 5.950169 4.346978 4.353473 2.512140 2.515176 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H16Cl5NO4</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="Cl"
                                 id="a1"
                                 x3="-1.932668"
                                 y3="-2.55212"
                                 z3="0.6660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.783028"
                                 y3="2.687851"
                                 z3="-0.819361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-5.964827"
                                 y3="2.137751"
                                 z3="-1.049126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-5.10674"
                                 y3="-3.165933"
                                 z3="0.423294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a5"
                                 x3="-7.115444"
                                 y3="-0.804189"
                                 z3="-0.437613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.192274"
                                 y3="0.245762"
                                 z3="-0.056679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.856402"
                                 y3="-1.982948"
                                 z3="0.072039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.295497"
                                 y3="1.142983"
                                 z3="2.119767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.0970"
                                 y3="-0.585377"
                                 z3="1.965676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.4701"
                                 y3="-0.207849"
                                 z3="0.310508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.888767"
                                 y3="0.978078"
                                 z3="0.9329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.14005"
                                 y3="2.29267"
                                 z3="0.104847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.609975"
                                 y3="2.675434"
                                 z3="0.087271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.614263"
                                 y3="0.812674"
                                 z3="1.144535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.146093"
                                 y3="3.506835"
                                 z3="1.104465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.478225"
                                 y3="2.188596"
                                 z3="-0.922291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.525343"
                                 y3="-0.886468"
                                 z3="0.885954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.517145"
                                 y3="3.844332"
                                 z3="1.113197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.851621"
                                 y3="2.520731"
                                 z3="-0.915144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.37512"
                                 y3="3.350447"
                                 z3="0.102689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.582467"
                                 y3="0.024721"
                                 z3="-0.091761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.043594"
                                 y3="-2.786556"
                                 z3="0.523012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.307889"
                                 y3="-2.340486"
                                 z3="-0.179104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.087729"
                                 y3="-1.265083"
                                 z3="0.18313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.463546"
                                 y3="1.062039"
                                 z3="-0.467698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.838342"
                                 y3="-3.097115"
                                 z3="-1.253926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.976795"
                                 y3="-1.157246"
                                 z3="0.231568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.850031"
                                 y3="0.814289"
                                 z3="-0.571589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.472397"
                                 y3="-1.522715"
                                 z3="0.078283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.35455"
                                 y3="-0.481147"
                                 z3="-0.30017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.018731"
                                 y3="-2.682587"
                                 z3="-1.911479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.151732"
                                 y3="-0.738784"
                                 z3="-0.429661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.677664"
                                 y3="-1.500804"
                                 z3="-1.500311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.350002"
                                 y3="1.087664"
                                 z3="1.929188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.754426"
                                 y3="2.130644"
                                 z3="-0.918556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.536733"
                                 y3="3.099599"
                                 z3="0.562142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.06639"
                                 y3="-0.572557"
                                 z3="-0.553607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.486479"
                                 y3="3.893582"
                                 z3="1.891777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.079253"
                                 y3="1.547057"
                                 z3="-1.717047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.915389"
                                 y3="4.490344"
                                 z3="1.903624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.50956"
                                 y3="2.1304"
                                 z3="-1.699576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.438985"
                                 y3="3.613476"
                                 z3="0.107186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.769886"
                                 y3="-3.819578"
                                 z3="0.256805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.120951"
                                 y3="-2.676415"
                                 z3="1.618812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.325882"
                                 y3="-4.011993"
                                 z3="-1.57674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.56613"
                                 y3="-0.569165"
                                 z3="1.060363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.422966"
                                 y3="-3.277346"
                                 z3="-2.738253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.660452"
                                 y3="0.176054"
                                 z3="-0.105097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="8.594152"
                                 y3="-1.17845"
                                 z3="-2.007631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a37" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a47" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a48" order="S"/>
                           <bond atomRefs2="a33 a49" order="S"/>
                        </bondArray>
                        <formula concise="C23H16Cl5NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">531.5153999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H16Cl5NO4/c24-16-17(25)19(27)21(20(28)18(16)26)33-22(30)15(11-13-7-3-1-4-8-13)29-23(31)32-12-14-9-5-2-6-10-14/h1-10,15,29H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,33,18,19,31,32,15,16,26,27,12,22,13,23,11,30,28,29,25,24,21,14,17,5,3,4,2,1,10,8,9,7,6/E:(3,4)(5,6)(7,8)(9,10)(17,18)(19,20)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,30.1,31.1/rA:49ClClClClClOOO1O1NCCC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s11;s12;s6s8s11;s13;s13;s7s9s10;s15;s16;s18s19;s6;s7;s22;s1s21;s2s21;s23;s23;s3s25;s4s24;s5s28s29;s26;s27;s31s32;s11;s12;s12;s10;s15;s16;s18;s19;s20;s22;s22;s26;s27;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1724411 0.0445658 0.0378056</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= 31375 NPrTT= 155582 LenC2= 22255 LenP2D= 64284.</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= 402 RedAO= T EigKep= 2.07D-04 NBF= 402</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 402 1.00D-06 EigRej= -1.00D+00 NBFU= 402</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= 355 355 355 356 356 MxSgAt= 49 MxSgA2= 49.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.49911351687</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3538.86633269632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.632780820543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.60248137196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.736148675634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.79531391536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192832543398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.90689580744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111581892080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.96535093106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058455123625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97392592977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008574998707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97494341974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001017489972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97503962551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096205772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97505313513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013509621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97525568819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202553058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97527895192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023263729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97526105453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017897391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97528463912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023584587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97528557530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000936183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97528558956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97528559177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97528559196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97528559206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3539.97528559191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000150</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">-3539.97528559</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.527573140141e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.657706580214e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.398756617382e+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=      508936 IEndB=      508936 NGot=   402653184 MDV=   402322895</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402322895 LenY=   402160850</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652288 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= 580000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 3.66D-14 1.00D-09 XBig12= 7.06D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 3.66D-14 1.00D-09 XBig12= 2.29D+02 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 3.66D-14 1.00D-09 XBig12= 1.62D+00 2.39D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 3.66D-14 1.00D-09 XBig12= 3.31D-03 5.97D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">124 vectors produced by pass 4 Test12= 3.66D-14 1.00D-09 XBig12= 1.66D-06 1.70D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 5 Test12= 3.66D-14 1.00D-09 XBig12= 3.46D-10 1.83D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.66D-14 1.00D-09 XBig12= 6.20D-14 2.05D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 3.66D-14 1.00D-09 XBig12= 2.48D-16 1.96D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 759 with 150 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 317.36 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">427.257 19.646 318.209 -10.708 12.018 206.615</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">693.242 44.420 597.349 -20.645 45.556 427.506</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14454.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-12T18:35:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-100.74700 -100.74453 -100.74333 -100.74307 -100.74293 -18.85177 -18.80535 -18.80191 -18.75075 -14.04132 -10.06777 -10.05071 -10.03010 -10.02292 -10.02223 -10.02191 -10.02050 -10.01958 -9.98213 -9.95769 -9.92567 -9.92257 -9.91901 -9.91201 -9.91191 -9.91137 -9.91028 -9.90975 -9.90963 -9.90962 -9.90922 -9.90875 -9.90598 -9.22570 -9.22319 -9.22212 -9.22187 -9.22172 -7.05224 -7.04979 -7.04877 -7.04852 -7.04837 -7.03748 -7.03680 -7.03504 -7.03415 -7.03395 -7.03371 -7.03356 -7.03301 -7.03274 -7.03260 -1.05425 -1.00910 -0.98723 -0.92883 -0.89156 -0.87222 -0.85278 -0.83633 -0.81205 -0.79950 -0.78432 -0.78132 -0.78058 -0.74350 -0.71236 -0.70560 -0.69535 -0.68366 -0.67822 -0.67748 -0.63511 -0.63116 -0.60080 -0.59153 -0.56067 -0.56004 -0.55069 -0.54927 -0.53633 -0.52915 -0.52293 -0.50864 -0.48368 -0.47706 -0.46530 -0.46277 -0.45289 -0.44512 -0.43790 -0.43742 -0.43202 -0.42699 -0.42370 -0.41915 -0.41381 -0.40998 -0.40813 -0.40266 -0.39669 -0.38775 -0.38680 -0.37851 -0.37778 -0.37469 -0.37008 -0.36596 -0.36352 -0.35841 -0.34780 -0.34205 -0.33097 -0.32350 -0.32193 -0.32071 -0.31926 -0.31486 -0.31461 -0.31131 -0.31047 -0.30665 -0.30468 -0.30162 -0.29827 -0.29718 -0.29424 -0.27870 -0.27783 -0.25232 -0.25156 -0.24922 -0.23672 -0.23548 -0.23154 -0.22822 -0.22594 -0.22016</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="263">-0.11250 -0.09596 -0.09380 -0.08742 -0.05611 -0.05160 -0.04359 -0.04248 -0.04067 -0.03941 -0.01324 -0.01118 0.01021 0.03195 0.04549 0.05413 0.08011 0.08202 0.08906 0.09214 0.09677 0.09921 0.10518 0.10668 0.11622 0.12156 0.12582 0.12937 0.13243 0.14022 0.14278 0.14760 0.15138 0.15341 0.15609 0.16149 0.16865 0.17675 0.18181 0.18491 0.19061 0.19287 0.19967 0.20135 0.21275 0.21450 0.21957 0.22687 0.23150 0.23661 0.23806 0.25208 0.25480 0.25610 0.26612 0.27592 0.27856 0.28102 0.28369 0.28890 0.29438 0.29966 0.30545 0.30734 0.31222 0.31412 0.31508 0.31703 0.32065 0.32420 0.32487 0.33172 0.33596 0.33737 0.34063 0.34281 0.34949 0.35337 0.35556 0.35829 0.35919 0.36391 0.36767 0.37476 0.37706 0.38157 0.38501 0.39064 0.39260 0.39953 0.40234 0.40803 0.41119 0.42050 0.42101 0.43141 0.43507 0.43624 0.44268 0.44801 0.45752 0.46375 0.46551 0.46898 0.47829 0.48137 0.48501 0.48900 0.49134 0.49363 0.49986 0.50380 0.51119 0.52363 0.53652 0.53865 0.55001 0.55751 0.56680 0.57595 0.58487 0.59120 0.60044 0.60642 0.60887 0.61790 0.62237 0.62280 0.63407 0.63643 0.64221 0.64910 0.65167 0.65990 0.66316 0.67517 0.67998 0.68466 0.69174 0.69498 0.69896 0.70569 0.71252 0.71935 0.72393 0.73211 0.73501 0.74721 0.76015 0.76770 0.77962 0.79024 0.80147 0.80436 0.80797 0.82576 0.82874 0.84395 0.85594 0.86318 0.87366 0.87763 0.90067 0.90801 0.91520 0.91992 0.92559 0.93142 0.94189 0.94587 0.94828 0.95520 0.97009 0.98334 0.98609 0.99244 1.00367 1.01051 1.02192 1.03635 1.04497 1.06168 1.08143 1.08471 1.10383 1.11789 1.12372 1.12632 1.14210 1.15803 1.17333 1.18623 1.19926 1.21760 1.22997 1.24358 1.25551 1.27244 1.29669 1.32368 1.33701 1.38039 1.45760 1.49560 1.50368 1.54347 1.67535 1.69480 1.74518 1.75691 5.80130 5.81035 5.83151 5.83503 5.84111 5.85280 5.86080 5.86456 5.87362 5.87504 5.88247 5.89267 5.89354 5.93656 5.98627 8.60413 8.78746 8.84412 8.90283 8.93713 22.18793 22.29151 22.31357 22.37836 22.41813 22.49023 22.49129 22.51816 22.53748 22.55135 22.55382 22.59398 22.59685 22.60846 22.61418 22.64195 22.65376 22.67209 22.67377 22.67749 22.74085 22.77198 22.77832 31.48920 41.50431 41.51953 41.52369 41.54408 217.48333 217.69236 217.75709 217.82361 217.85245</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="49">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">Cl Cl Cl Cl Cl O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.068249 0.058218 0.066878 0.067281 0.073110 -0.310705 -0.292692 -0.147370 -0.291069 -0.397128 -0.203452 -0.619005 0.522777 0.226441 -0.394693 -0.394199 0.324333 -0.224269 -0.210766 -0.247137 0.771858 -0.480015 0.488402 -0.332728 -0.300431 -0.409951 -0.355613 -0.094158 -0.085369 -0.122622 -0.223745 -0.227298 -0.241521 0.315496 0.236293 0.234019 0.343232 0.232057 0.232775 0.225979 0.226209 0.228788 0.222985 0.249767 0.232574 0.272909 0.227470 0.228042 0.229794</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">Cl Cl Cl Cl Cl O O O O 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">0.068249 0.058218 0.066878 0.067281 0.073110 -0.310705 -0.292692 -0.147370 -0.291069 -0.053896 0.112044 -0.148693 0.522777 0.226441 -0.162636 -0.161424 0.324333 0.001710 0.015443 -0.018349 0.771858 -0.007263 0.488402 -0.332728 -0.300431 -0.177377 -0.082704 -0.094158 -0.085369 -0.122622 0.003724 0.000744 -0.011727</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.24834292e-01 -1.99768168e-02 -1.11651691e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.27257467e+02 1.96459103e+01 3.18208737e+02 -1.07083251e+01 1.20179830e+01 2.06615319e+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">-19.4207 -5.3226 -2.4964 -0.0023 -0.0015 -0.0009 3.5481 7.9295 13.7460</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H16Cl5NO4/c24-16-17(25)19(27)21(20(28)18(16)26)33-22(30)15(11-13-7-3-1-4-8-13)29-23(31)32-12-14-9-5-2-6-10-14/h1-10,15,29H,11-12H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
