<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213394</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="1.22908"
                        y3="-4.35982"
                        z3="-0.62366"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.96507"
                        y3="0.31192"
                        z3="-2.69865"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.21569"
                        y3="1.4143"
                        z3="-0.62406"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.51151"
                        y3="1.35833"
                        z3="-0.54658"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.95665"
                        y3="-1.60173"
                        z3="0.26658"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.08382"
                        y3="-0.92375"
                        z3="-1.0609"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.78744"
                        y3="-0.14007"
                        z3="-1.3423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.30189"
                        y3="-1.80243"
                        z3="0.90264"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.21214"
                        y3="-2.90062"
                        z3="0.12354"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.62153"
                        y3="1.0699"
                        z3="-0.40921"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.84858"
                        y3="-0.46806"
                        z3="1.4127"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.78793"
                        y3="-3.43356"
                        z3="1.49206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.37059"
                        y3="2.31739"
                        z3="0.22323"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.78931"
                        y3="2.24214"
                        z3="0.26395"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.29308"
                        y3="3.28142"
                        z3="0.98588"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.53109"
                        y3="3.13724"
                        z3="1.03058"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.46078"
                        y3="4.17692"
                        z3="1.75657"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.85505"
                        y3="4.11287"
                        z3="1.77612"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.1625"
                        y3="0.00996"
                        z3="-0.48652"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.62321"
                        y3="-0.60162"
                        z3="0.65437"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.46041"
                        y3="-0.7065"
                        z3="-1.65899"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.34618"
                        y3="-1.96805"
                        z3="0.60884"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.18271"
                        y3="-2.07185"
                        z3="-1.69159"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.61683"
                        y3="-2.6782"
                        z3="-0.56417"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.9456"
                        y3="-0.22025"
                        z3="-1.06005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.26989"
                        y3="-1.61674"
                        z3="-1.91204"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.87745"
                        y3="-0.78525"
                        z3="-1.30037"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.17624"
                        y3="-2.49572"
                        z3="1.76511"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.03431"
                        y3="-2.28095"
                        z3="0.21725"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.79635"
                        y3="-3.67241"
                        z3="-0.42255"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.29768"
                        y3="-2.70607"
                        z3="-0.48546"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.24205"
                        y3="1.92849"
                        z3="-0.70825"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.78409"
                        y3="0.79939"
                        z3="0.64915"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.11747"
                        y3="0.03339"
                        z3="2.0601"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.0831"
                        y3="0.22126"
                        z3="0.59352"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.7641"
                        y3="-0.61787"
                        z3="1.99477"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.38218"
                        y3="-2.62976"
                        z3="2.12072"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.62423"
                        y3="-3.88064"
                        z3="2.04022"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.01237"
                        y3="-4.20172"
                        z3="1.38129"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.18595"
                        y3="0.84047"
                        z3="-2.97728"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.37697"
                        y3="3.35209"
                        z3="0.97296"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.61875"
                        y3="3.06914"
                        z3="1.03884"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.05526"
                        y3="4.93558"
                        z3="2.34532"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.42656"
                        y3="4.81956"
                        z3="2.37527"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.41562"
                        y3="-0.02162"
                        z3="1.55122"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.89135"
                        y3="-0.19024"
                        z3="-2.5150"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.91922"
                        y3="-2.47281"
                        z3="1.47672"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.39555"
                        y3="-2.65807"
                        z3="-2.58652"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <formula concise="C19H24ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.6611999999998</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/C19H24ClNO3/c1-3-21(4-2)13-16(22)14-23-18-7-5-6-8-19(18)24-17-11-9-15(20)10-12-17/h5-12,16,22H,3-4,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,6,10,24,7,19,13,14,1,5,2,3,4/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3/rA:48ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s3s7;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/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-21373.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=000213394.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000213394</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">24 7 40 10 13 14 19 6 8 9 7 25 26 10 27 11 28 29 12 30 31 32 33 34 35 36 37 38 39 14 15 16 17 41 18 42 18 43 44 20 21 22 45 23 46 24 47 24 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.7268 1.4407 0.9818 1.4633 1.3701 1.3999 1.3941 1.496 1.5015 1.5039 1.5408 1.1125 1.1132 1.5369 1.1163 1.5296 1.1137 1.1114 1.5287 1.1114 1.1158 1.1008 1.1044 1.0978 1.096 1.0952 1.0982 1.0953 1.0972 1.4213 1.3969 1.3925 1.4015 1.0863 1.4017 1.0898 1.3959 1.0902 1.0886 1.4023 1.406 1.395 1.088 1.3937 1.0886 1.3977 1.091 1.3996 1.0908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">7 10 14 6 6 8 5 5 5 7 7 25 2 2 2 6 6 10 5 5 5 11 11 28 5 5 5 12 12 30 3 3 3 7 7 32 8 8 8 34 34 35 9 9 9 37 37 38 3 3 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 4 4 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">40 13 19 8 9 9 7 25 26 25 26 26 6 10 27 10 27 27 11 28 29 28 29 29 12 30 31 30 31 31 7 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 15 15 13 16 16 17 41 41 18 42 42 18 43 43 17 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">109.7684 118.3889 117.1643 111.1194 110.4314 111.6152 108.7265 110.5949 114.2378 109.2861 108.5193 105.3527 103.1665 109.7484 108.4936 112.3566 112.648 110.1333 110.174 108.0709 112.7521 108.9744 110.2256 106.4935 110.6907 112.7222 107.8816 110.0993 108.7824 106.482 101.529 108.5496 109.863 112.8473 111.9052 111.618 110.9231 112.0809 110.8962 107.2181 107.8056 107.7222 111.0909 112.2378 110.4789 107.1199 108.003 107.7248 114.2018 126.0999 119.6778 122.1275 116.7288 120.8941 119.053 120.8271 120.1118 118.9021 119.7112 121.3865 121.0417 119.1446 119.8134 120.4132 119.4327 120.1536 123.583 113.8221 122.5272 118.491 120.7639 120.742 118.4578 119.8659 121.6749 119.1196 120.3273 120.5524 119.0869 120.4511 120.4599 118.7011 119.008 122.2897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">40 40 40 13 13 13 10 10 19 19 14 14 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 25 25 25 26 26 26 2 2 2 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 15 15 3 3 14 14 4 4 13 13 13 13 41 41 14 14 42 42 15 15 43 43 4 4 21 21 4 4 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">7 7 7 10 10 10 13 13 14 14 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">6 10 27 7 32 33 14 15 13 16 20 21 7 25 26 7 25 26 11 28 29 11 28 29 12 30 31 12 30 31 2 10 27 2 10 27 2 10 27 3 32 33 3 32 33 3 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 4 16 4 16 17 41 17 41 18 42 18 42 18 43 18 43 17 44 17 44 16 44 16 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">179.2918 59.3558 -61.0224 -168.7799 72.1136 -50.1905 158.6652 -23.0015 -54.2467 131.4477 -29.2574 153.6734 152.4817 32.4854 -86.1578 -83.0955 156.9082 38.2649 -73.1299 167.9066 50.476 163.1197 44.1562 -73.2744 166.5577 -69.6343 47.6437 -69.304 54.5039 171.7819 172.8268 -69.0461 56.0454 -66.3675 51.7595 176.851 48.0279 166.155 -68.7535 -79.9358 36.0572 162.9494 165.9008 -78.1061 48.7861 39.4421 155.4352 -77.6726 -52.7186 67.089 -172.48 65.6918 -174.5007 -54.0697 -177.7808 -57.9733 62.4578 -43.719 76.1853 -163.5633 -169.0204 -49.1162 71.1352 74.6486 -165.4471 -45.1957 2.8727 176.9451 -175.5773 -1.5049 -176.8833 2.0827 1.3669 -179.6671 174.9399 -4.927 0.5594 -179.3075 -0.3292 179.4563 -179.3028 0.4827 0.4957 -179.7529 -179.6397 0.1118 -0.6192 179.6311 179.5967 -0.153 -178.2656 2.3771 -1.4458 179.197 178.3814 -2.0345 1.2773 -179.1387 0.1561 -179.5377 179.5135 -0.1803 0.1756 179.6549 -179.4005 0.0787 -178.3236 1.2919 1.3695 -179.0149 178.153 -1.4614 -1.3262 179.0594</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">257</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 19306 NPrTT= 96716 LenC2= 16971 LenP2D= 52371.</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= 296 RedAO= T EigKep= 6.11D-04 NBF= 296</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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 14 out of a maximum of 257</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="138">0.00153 0.00182 0.00291 0.00372 0.00424 0.00452 0.00556 0.00641 0.00948 0.01111 0.01467 0.01872 0.01953 0.01962 0.02016 0.02037 0.02068 0.02090 0.02094 0.02103 0.02107 0.02108 0.02113 0.02117 0.02125 0.02136 0.02138 0.02141 0.02142 0.02156 0.03129 0.04033 0.04518 0.04589 0.04616 0.04946 0.05385 0.05416 0.05445 0.05468 0.05511 0.05618 0.05651 0.05844 0.05960 0.07320 0.09130 0.09342 0.09422 0.10809 0.12579 0.12905 0.12911 0.13597 0.15601 0.15844 0.15884 0.15994 0.15997 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16014 0.16036 0.16074 0.16108 0.16327 0.18482 0.19695 0.20019 0.21133 0.21878 0.21983 0.22066 0.22241 0.22553 0.23058 0.23877 0.24390 0.24655 0.24943 0.25007 0.25214 0.25605 0.26657 0.28524 0.29348 0.29427 0.29649 0.29948 0.30674 0.31979 0.32055 0.32228 0.32297 0.32382 0.32447 0.32592 0.32877 0.33065 0.33307 0.33555 0.33835 0.33899 0.33941 0.34040 0.34217 0.34368 0.34683 0.34710 0.34770 0.34806 0.34829 0.34969 0.34990 0.35093 0.35348 0.37162 0.40053 0.41072 0.41588 0.42038 0.42133 0.44401 0.45223 0.45356 0.45821 0.45858 0.46108 0.46152 0.46535 0.47771 0.48677 0.51043 0.52229</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.62878156D-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">0.00192338 0.00000149 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000057 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="247">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000060 0.000011 0.006292 0.001924</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">-2.378085e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">24 7 40 10 13 14 19 6 8 9 7 25 26 10 27 11 28 29 12 30 31 32 33 34 35 36 37 38 39 14 15 16 17 41 18 42 18 43 44 20 21 22 45 23 46 24 47 24 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.8272 1.4685 0.9926 1.4805 1.3958 1.4197 1.4147 1.4861 1.4889 1.4914 1.5395 1.1048 1.1143 1.53 1.1114 1.5405 1.105 1.1192 1.5403 1.1191 1.1058 1.1088 1.1055 1.1045 1.1053 1.1059 1.1041 1.1049 1.1059 1.4256 1.4155 1.4055 1.4142 1.0938 1.4148 1.0943 1.4116 1.0953 1.0944 1.4134 1.4134 1.4126 1.0939 1.4104 1.0937 1.4075 1.0938 1.4094 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">7 10 14 6 6 8 5 5 5 7 7 25 2 2 2 6 6 10 5 5 5 11 11 28 5 5 5 12 12 30 3 3 3 7 7 32 8 8 8 34 34 35 9 9 9 37 37 38 3 3 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 4 4 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">40 13 19 8 9 9 7 25 26 25 26 26 6 10 27 10 27 27 11 28 29 28 29 29 12 30 31 30 31 31 7 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 15 15 13 16 16 17 41 41 18 42 42 18 43 43 17 44 44 20 21 21 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">107.4161 118.5125 120.1021 113.0672 112.2412 112.7938 111.9402 109.7177 112.6609 107.9502 107.7474 106.5753 106.0903 110.7339 109.9609 111.6995 110.3867 107.9795 112.9957 107.5904 111.359 108.4319 109.7489 106.4362 113.0643 111.0623 107.755 109.8842 108.5547 106.2353 104.9476 109.2315 111.0314 110.7991 110.2364 110.4678 110.1315 111.981 110.4016 108.1747 108.5954 107.4453 110.2162 112.028 110.3583 107.9109 108.6373 107.5756 116.067 124.8372 119.0958 120.8152 118.274 120.6181 120.0 120.2486 119.7492 120.0988 118.2972 121.6025 120.6248 119.2592 120.1152 119.5556 119.9436 120.5008 123.7241 115.3422 120.894 119.406 120.6001 119.9938 119.7374 119.2501 121.0124 119.2758 120.2733 120.4508 119.0044 120.4648 120.5307 119.1641 119.1549 121.681</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">40 40 40 13 13 13 10 10 19 19 14 14 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 5 5 5 25 25 25 26 26 26 2 2 2 6 6 6 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 15 15 3 3 14 14 4 4 13 13 13 13 41 41 14 14 42 42 15 15 43 43 4 4 21 21 4 4 20 20 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">7 7 7 10 10 10 13 13 14 14 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">6 10 27 7 32 33 14 15 13 16 20 21 7 25 26 7 25 26 11 28 29 11 28 29 12 30 31 12 30 31 2 10 27 2 10 27 2 10 27 3 32 33 3 32 33 3 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 4 16 4 16 17 41 17 41 18 42 18 42 18 43 18 43 17 44 17 44 16 44 16 44 22 45 22 45 23 46 23 46 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">174.8217 53.4455 -65.8053 178.1412 59.3 -62.7671 -176.8727 3.1169 -68.472 117.704 -12.4305 169.8482 146.3456 26.5229 -92.0339 -84.6723 155.5051 36.9482 -74.5074 165.8318 49.5555 156.795 37.1342 -79.1421 154.3424 -81.5939 34.3759 -76.533 47.5308 163.5005 176.3297 -62.9164 57.2362 -62.8175 57.9364 178.089 51.925 172.6789 -67.1685 -61.095 56.6861 179.2811 -179.1024 -61.3213 61.2737 59.343 177.1241 -60.2809 -58.3667 62.0454 -178.2809 60.8089 -178.7789 -59.1053 176.6919 -62.8959 56.7777 -58.804 61.3632 -178.7969 176.4894 -63.3433 56.4966 60.7035 -179.1293 -59.2894 5.3066 178.9857 -174.6836 -1.0045 -179.3522 0.1096 0.637 -179.9012 174.5178 -5.0438 0.6811 -178.8805 0.0469 179.745 -179.4177 0.2805 0.0143 -179.9622 179.5611 -0.4154 -0.3788 179.5975 179.9256 -0.0981 -177.9757 1.9102 -0.3756 179.5102 178.1327 -1.8141 0.3413 -179.6055 0.1101 179.9644 -179.7765 0.0778 -0.0408 179.8864 179.905 -0.1678 -179.8709 0.1906 0.275 -179.6634 179.8361 -0.2255 -0.091</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.22908"
                                 y3="-4.359825"
                                 z3="-0.62366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.965069"
                                 y3="0.311924"
                                 z3="-2.698653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.215691"
                                 y3="1.414301"
                                 z3="-0.624056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.511508"
                                 y3="1.358329"
                                 z3="-0.546575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.956654"
                                 y3="-1.601734"
                                 z3="0.266583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.083817"
                                 y3="-0.923746"
                                 z3="-1.060901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.78744"
                                 y3="-0.140072"
                                 z3="-1.342296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.301886"
                                 y3="-1.80243"
                                 z3="0.902636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.21214"
                                 y3="-2.900617"
                                 z3="0.123541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.621528"
                                 y3="1.069897"
                                 z3="-0.409206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.848577"
                                 y3="-0.468057"
                                 z3="1.412698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.787933"
                                 y3="-3.433557"
                                 z3="1.492055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.37059"
                                 y3="2.31739"
                                 z3="0.22323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.789313"
                                 y3="2.24214"
                                 z3="0.263948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.293077"
                                 y3="3.281418"
                                 z3="0.985881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.531086"
                                 y3="3.137236"
                                 z3="1.030578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.460782"
                                 y3="4.176923"
                                 z3="1.756566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.855051"
                                 y3="4.112871"
                                 z3="1.776123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.162501"
                                 y3="0.009964"
                                 z3="-0.486516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.623214"
                                 y3="-0.601618"
                                 z3="0.654366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.460411"
                                 y3="-0.7065"
                                 z3="-1.658988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.346176"
                                 y3="-1.968049"
                                 z3="0.608835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.18271"
                                 y3="-2.071853"
                                 z3="-1.691587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.616829"
                                 y3="-2.678204"
                                 z3="-0.564169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.945599"
                                 y3="-0.220248"
                                 z3="-1.060049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.269892"
                                 y3="-1.61674"
                                 z3="-1.912042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.87745"
                                 y3="-0.785246"
                                 z3="-1.300371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.176245"
                                 y3="-2.495717"
                                 z3="1.765114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.034309"
                                 y3="-2.280946"
                                 z3="0.217253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.796354"
                                 y3="-3.67241"
                                 z3="-0.422547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.297675"
                                 y3="-2.706074"
                                 z3="-0.485455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.242052"
                                 y3="1.92849"
                                 z3="-0.708246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.784089"
                                 y3="0.799385"
                                 z3="0.649151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 x3="-4.117469"
                                 y3="0.033386"
                                 z3="2.060096">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.083103"
                                 y3="0.221264"
                                 z3="0.593515">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.764101"
                                 y3="-0.617873"
                                 z3="1.994773">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.382176"
                                 y3="-2.629758"
                                 z3="2.120717">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.624227"
                                 y3="-3.880637"
                                 z3="2.04022">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.012374"
                                 y3="-4.20172"
                                 z3="1.381293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.185947"
                                 y3="0.840474"
                                 z3="-2.977276">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.37697"
                                 y3="3.352089"
                                 z3="0.972961">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.618754"
                                 y3="3.069136"
                                 z3="1.038836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.055262"
                                 y3="4.93558"
                                 z3="2.345325">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.426562"
                                 y3="4.819564"
                                 z3="2.375274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.415621"
                                 y3="-0.021615"
                                 z3="1.55122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.891351"
                                 y3="-0.190238"
                                 z3="-2.515002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.919217"
                                 y3="-2.472805"
                                 z3="1.476723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.395549"
                                 y3="-2.65807"
                                 z3="-2.586515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C19H24ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.6611999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24ClNO3/c1-3-21(4-2)13-16(22)14-23-18-7-5-6-8-19(18)24-17-11-9-15(20)10-12-17/h5-12,16,22H,3-4,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,6,10,24,7,19,13,14,1,5,2,3,4/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3/rA:48ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s3s7;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/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>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="296">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="296">0.74381 1.22406 0.97429 1.00995 1.08483 0.92822 1.80142 1.78432 1.80337 0.22749 0.22823 0.22698 0.90548 0.69553 0.93458 0.94183 0.55028 0.95346 1.13229 0.85950 0.94122 0.91097 1.16462 1.24283 1.05272 0.38846 0.43466 0.31639 1.13225 0.85940 0.93765 0.90586 1.05557 1.20773 1.19706 0.22197 0.37701 0.38465 1.13224 0.85940 0.93932 0.90854 1.22863 0.99720 1.23920 0.40090 0.18613 0.39281 1.15954 0.83074 0.83780 0.79100 0.97702 0.99675 0.99637 0.16117 0.19583 0.18772 1.17433 0.81410 0.73033 0.65701 0.89710 0.90072 0.83339 0.11914 0.16602 0.09406 1.17445 0.81391 0.74711 0.56310 0.94594 0.87809 0.72197 0.16850 0.08881 0.00735 1.17435 0.81424 0.73365 0.61518 0.81402 0.90003 0.90908 0.07293 0.11648 0.15555 1.17435 0.81419 0.73320 0.62175 0.90077 0.82043 0.89991 0.15233 0.08546 0.10952 1.17442 0.81404 0.75129 0.62846 0.69814 0.92184 0.97307 0.02698 0.12751 0.22006 1.17423 0.81431 0.72785 0.67282 0.92243 0.88139 0.91664 0.22124 0.14716 0.21812 1.17422 0.81431 0.72665 0.67933 0.91951 0.92559 0.87857 0.23458 0.22342 0.14997 1.17434 0.81389 0.77383 0.25338 0.90675 0.84239 0.82637 -0.07328 0.07713 0.11863 1.17434 0.81391 0.76612 0.33279 0.89709 0.84191 0.83178 0.03917 0.09413 0.07678 1.17428 0.81410 0.74744 0.51952 0.94547 0.85976 0.85091 0.16106 0.10247 0.17273 1.17435 0.81405 0.75322 0.53160 0.94879 0.86115 0.82652 0.18817 0.09274 0.16007 1.17437 0.81411 0.75273 0.53030 0.92397 0.86691 0.83232 -0.01307 0.16335 0.18881 1.17436 0.81416 0.75280 0.51646 0.92188 0.86992 0.83839 -0.00505 0.15101 0.19332 1.17443 0.81397 0.77926 0.29263 0.83464 0.75991 0.94894 0.15308 -0.04641 -0.10992 1.17429 0.81407 0.75112 0.50612 0.81413 0.92276 0.91392 0.22909 0.07703 0.15696 1.17432 0.81407 0.75086 0.54579 0.81161 0.91961 0.90976 0.23233 0.06250 0.16648 1.17435 0.81402 0.75386 0.50411 0.80231 0.91736 0.91166 0.19747 0.00354 0.06773 1.17436 0.81407 0.75317 0.50781 0.79425 0.92355 0.91194 0.18729 0.02564 0.09174 1.17434 0.81399 0.75008 0.62004 0.86808 0.78868 0.95092 0.23416 -0.04613 0.04891 0.51269 0.28339 0.51084 0.26017 0.51156 0.25751 0.51479 0.27648 0.51518 0.29495 0.51456 0.29051 0.51466 0.25927 0.51501 0.26189 0.50942 0.24712 0.51174 0.26407 0.51681 0.27247 0.51370 0.26931 0.51188 0.26651 0.51707 0.26716 0.51184 0.26290 0.48945 0.15645 0.51789 0.23117 0.51340 0.22287 0.51806 0.25263 0.51837 0.24787 0.51458 0.21263 0.51302 0.21974 0.51394 0.22741 0.51370 0.22954</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5912 -6.0851 4.1517</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8280 -0.9363 -0.8917 2.5912 -6.0851 4.1517</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.8540 163.9951 -0.1442 6.7193 44.6485 19.3465 60.3202 43.2052 30.6556 15.3142</array>
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                  </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="4.003815"
                                 y3="-4.156663"
                                 z3="-1.027659">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.736453"
                                 y3="-0.117889"
                                 z3="-2.466843">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a3"
                                 x3="-0.190428"
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                                 z3="-0.345211">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.386737"
                                 y3="1.655905"
                                 z3="-1.028729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 x3="-3.681293"
                                 y3="-1.602786"
                                 z3="0.369544">
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                           </atom>
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                                 y3="-1.034831"
                                 z3="-0.970162">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.916653"
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                                 z3="-1.080456">
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                                 y3="-3.043913"
                                 z3="0.468434">
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                                 z3="-0.099349">
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                                 z3="1.260067">
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                              </property>
                           </atom>
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                                 id="a12"
                                 x3="-3.009736"
                                 y3="-3.49204"
                                 z3="1.911159">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.378152"
                                 y3="1.954346"
                                 z3="0.384805">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.725492"
                                 y3="2.286336"
                                 z3="0.057952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.28339"
                                 y3="2.684191"
                                 z3="1.401349">
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                           </atom>
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                                 x3="2.384323"
                                 y3="3.337219"
                                 z3="0.718975">
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                           </atom>
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                                 id="a17"
                                 x3="0.387764"
                                 y3="3.735466"
                                 z3="2.067968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.71708"
                                 y3="4.068791"
                                 z3="1.729523">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="2.719007"
                                 y3="0.282703"
                                 z3="-0.956837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.665509"
                                 y3="-0.476274"
                                 z3="0.234272">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="3.167596"
                                 y3="-0.295302"
                                 z3="-2.16614">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.058968"
                                 y3="-1.832785"
                                 z3="0.210593">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="3.56134"
                                 y3="-1.649393"
                                 z3="-2.19054">
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                              </property>
                           </atom>
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                                 id="a24"
                                 x3="3.498978"
                                 y3="-2.400804"
                                 z3="-0.999734">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.030708"
                                 y3="-0.16302"
                                 z3="-1.160852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-3.567712"
                                 y3="-1.758974"
                                 z3="-1.795814">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-1.223919"
                                 y3="-1.408384"
                                 z3="-0.861217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.284663"
                                 y3="-1.996316"
                                 z3="1.675926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-5.817342"
                                 y3="-1.603608"
                                 z3="0.021989">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-4.105086"
                                 y3="-3.695246"
                                 z3="0.025278">
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                                 y3="-3.201569"
                                 z3="-0.14498">
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                                 x3="-2.241645"
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                                 z3="-0.310567">
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                           </atom>
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                                 x3="-1.759936"
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                                 y3="0.378515"
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                                 id="a35"
                                 x3="-5.122947"
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                                 z3="0.434343">
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                                 x3="-6.334345"
                                 y3="0.26837"
                                 z3="1.611129">
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                                 id="a37"
                                 x3="-2.182641"
                                 y3="-2.893877"
                                 z3="2.332049">
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                              </property>
                           </atom>
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                                 id="a38"
                                 x3="-3.886346"
                                 y3="-3.372954"
                                 z3="2.573154">
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                                 id="a39"
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                              </property>
                           </atom>
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                                 x3="-1.316592"
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                                 z3="1.668468">
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C19H24ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.6611999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24ClNO3/c1-3-21(4-2)13-16(22)14-23-18-7-5-6-8-19(18)24-17-11-9-15(20)10-12-17/h5-12,16,22H,3-4,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,6,10,24,7,19,13,14,1,5,2,3,4/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3/rA:48ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s3s7;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 7.164750 0.000000 6.612232 2.818986 0.000000 6.033315 4.713302 2.768819 0.000000 8.217990 3.745986 4.359782 7.028173 0.000000 8.016264 2.404162 3.786769 6.363287 1.486118 0.000000 6.923678 1.468547 2.387727 4.844075 2.507671 1.539530 0.000000 9.685533 4.838474 5.500207 8.248553 1.488938 2.481819 3.763932 0.000000 7.547932 4.433298 5.101278 7.535571 1.491422 2.471993 3.236353 2.482316 0.000000 7.393870 2.467468 1.480493 4.245116 3.035611 2.540242 1.529988 4.057870 4.030405 0.000000 10.490037 5.159092 5.408878 8.161042 2.526327 3.160668 4.168228 1.540530 3.821902 3.953654 0.000000 7.633366 5.672129 5.693127 8.016620 2.529199 3.804801 4.324110 3.181902 1.540308 4.740044 4.327585 0.000000 7.244648 4.110671 1.395808 2.474178 5.397454 4.988993 3.711130 6.383576 6.212366 2.472451 6.025478 6.593229 0.000000 6.919649 4.913243 2.393628 1.419706 6.667509 6.176304 4.764995 7.742441 7.344263 3.755876 7.444121 7.697168 1.425614 0.000000 8.430746 4.992590 2.491841 3.753961 5.566734 5.388901 4.404538 6.281784 6.545460 2.915216 5.629815 6.770428 1.415511 2.449205 0.000000 7.863317 6.250440 3.695472 2.425137 7.830545 7.428870 6.081336 8.802860 8.556235 4.929565 8.342443 8.783846 2.459416 1.405477 2.829977 0.000000 9.216530 6.318635 3.760960 4.232020 6.923784 6.795383 5.808428 7.558004 7.886278 4.328218 6.781827 7.987768 2.450615 2.815964 1.414216 2.442259 0.000000 8.971583 6.860370 4.233834 3.725374 7.947248 7.701235 6.526451 8.727825 8.800818 5.165451 8.059552 8.918630 2.841104 2.443638 2.454933 1.414786 1.411642 0.000000 4.622091 4.721411 3.038346 1.414657 6.802808 6.239088 4.714589 8.156075 7.032002 4.421523 8.317088 7.435898 3.173956 2.455894 4.510273 3.500061 5.148369 4.749194 0.000000 4.114462 5.177039 3.226771 2.493806 6.447420 6.188954 4.767916 7.810694 6.508199 4.412613 8.049388 6.641928 3.341044 2.923479 4.477344 3.854443 5.127310 4.877797 1.413381 0.000000 4.111632 4.916462 4.005400 2.389697 7.419332 6.696265 5.205992 8.827894 7.513830 5.275595 9.140081 8.062440 4.398777 3.700149 5.789098 4.704531 6.473193 6.027063 1.413413 2.459028 0.000000 2.797573 5.753746 4.287964 3.762814 6.746056 6.594167 5.293838 8.172763 6.488417 5.257521 8.644720 6.517225 4.643219 4.332276 5.743894 5.238563 6.449076 6.239905 2.440032 1.412619 2.832757 0.000000 2.799015 5.521636 4.901839 3.695199 7.681923 7.073924 5.693096 9.151194 7.498856 6.001276 9.669480 7.962307 5.454542 4.890401 6.816418 5.892109 7.563278 7.173968 2.442242 2.838739 1.410387 2.459970 0.000000 1.827206 5.896936 4.999705 4.206520 7.353097 7.012728 5.718114 8.829852 6.995281 5.975392 9.424882 7.213005 5.533880 5.121839 6.777070 6.092727 7.532878 7.244285 2.794889 2.433363 2.429703 1.407532 1.409443 0.000000 8.973322 2.640313 4.069760 6.671547 2.130054 1.104838 2.153890 2.524538 3.387219 2.742405 2.746538 4.643492 5.129361 6.373277 5.358533 7.545730 6.719104 7.700621 6.767492 6.847176 7.269367 7.411645 7.804407 7.856832 0.000000 7.979160 2.548911 4.542037 6.906901 2.173953 1.114252 2.158125 3.045952 2.616143 3.480956 3.983874 4.129952 5.840692 6.915127 6.383599 8.229341 7.795092 8.620897 6.662969 6.679791 6.902453 6.924160 7.140812 7.140294 1.778936 0.000000 5.908464 2.122758 2.589619 4.738645 2.755223 2.190287 1.111371 4.202158 2.965717 2.150755 4.840257 3.900877 3.927741 4.816103 4.770007 6.167427 6.134886 6.735047 4.291338 4.146875 4.714571 4.435314 4.972313 4.828026 3.085252 2.547499 0.000000 9.912230 5.768953 6.203141 8.916515 2.105301 3.399470 4.580703 1.104966 2.540475 4.819051 2.161156 2.732731 7.024400 8.372647 6.855310 9.390191 8.073627 9.263520 8.728350 8.221565 9.439047 8.472905 9.660315 9.191034 3.602872 3.880364 4.824148 0.000000 10.201715 5.005526 6.173477 8.890182 2.164140 2.692880 4.183828 1.119231 2.925675 4.735787 2.188863 3.875280 7.153658 8.486890 7.135298 9.600253 8.437717 9.584326 8.796904 8.560065 9.339630 8.881270 9.636237 9.406022 2.581950 2.896443 4.681634 1.781425 0.000000 8.189986 4.961711 6.055069 8.478768 2.162524 2.931788 3.974306 2.672491 1.119140 4.939579 4.187117 2.190350 7.221259 8.353205 7.562814 9.594228 8.920413 9.853038 7.959703 7.499761 8.321889 7.404510 8.238292 7.781261 3.726803 2.711881 3.783747 2.646205 2.703106 0.000000 6.538221 3.917324 4.673152 6.879310 2.110198 2.515449 2.837440 3.398765 1.105785 3.850329 4.625931 2.163167 5.882445 6.870880 6.444320 8.150330 7.798217 8.564649 6.248359 5.767889 6.600869 5.642817 6.494303 6.017817 3.593291 2.482160 2.262859 3.614961 3.772785 1.779669 0.000000 8.424592 2.714472 2.121996 4.688216 3.444566 2.812885 2.185235 4.131037 4.686064 1.108847 3.681755 5.474178 2.756724 4.070699 2.878271 5.100461 4.217439 5.165523 5.137342 5.300386 5.979554 6.257472 6.842932 6.947770 2.555594 3.777943 3.085299 5.009486 4.714989 5.484185 4.659038 0.000000 7.501365 3.424537 2.142161 4.809227 2.710856 2.802539 2.175592 3.665430 3.646157 1.105535 3.551429 4.037346 2.807204 4.145799 2.907459 5.189099 4.269161 5.244752 4.864682 4.535590 5.848143 5.289445 6.451645 6.188864 3.117898 3.831692 2.488625 4.229250 4.543178 4.656699 3.649114 1.819087 0.000000 10.217452 5.404082 5.068596 7.761079 2.779349 3.583030 4.260425 2.182750 4.000900 3.713536 1.104501 4.190638 5.497452 6.916971 4.947104 7.713188 6.017738 7.330321 7.932655 7.552471 8.886229 8.195400 9.439737 9.107204 3.340795 4.550759 4.828684 2.503393 3.106602 4.592362 4.758431 3.533250 3.072066 0.000000 10.506559 4.560710 4.994242 7.694409 2.835998 2.919319 3.814687 2.206710 4.284980 3.564380 1.105292 5.039941 5.613328 7.009903 5.269027 7.917275 6.436501 7.674480 7.983773 7.901198 8.762495 8.609880 9.407280 9.321364 2.177351 3.760279 4.682925 3.099093 2.572267 4.664660 4.904333 3.038536 3.456302 1.789738 0.000000 11.550831 6.157894 6.479646 9.216907 3.475837 4.134405 5.240153 2.187213 4.628439 5.033869 1.105856 5.028293 7.028798 8.452545 6.518762 9.285954 7.577348 8.904082 9.410518 9.134966 10.240722 9.726802 10.772887 10.518334 3.629975 4.834423 5.919498 2.496966 2.509375 4.816096 5.529368 4.673691 4.623511 1.794943 1.782544 0.000000 7.152238 5.561885 5.059739 7.271489 2.786449 3.974015 4.138633 3.619680 2.183335 4.267155 4.466532 1.104099 5.818477 6.876018 5.965584 7.892130 7.115117 8.003100 6.703252 5.809478 7.457301 5.753343 7.415921 6.604899 4.803467 4.499520 3.650040 3.295247 4.495801 3.107923 2.505842 5.086350 3.438773 4.079849 5.116443 5.268413 0.000000 8.708312 6.373308 6.365104 8.809912 2.833979 4.275387 5.009941 2.942533 2.206821 5.276321 3.992730 1.104927 7.166236 8.357423 7.144468 9.369402 8.309805 9.353591 8.333987 7.535777 9.038305 7.496079 9.007301 8.261574 4.926187 4.668441 4.768958 2.157647 3.656197 2.577478 3.100917 5.856467 4.484692 3.851043 4.882704 4.491930 1.786129 0.000000 7.356145 6.326334 6.440148 8.570472 3.478421 4.611551 5.063625 4.146406 2.186488 5.622525 5.386992 1.105887 7.376098 8.373842 7.660148 9.479761 8.858451 9.703716 7.832847 6.967250 8.343605 6.616602 8.055681 7.204920 5.531507 4.737265 4.467023 3.634828 4.687394 2.508803 2.499612 6.432511 4.975983 5.288120 6.094886 6.039229 1.795113 1.783761 0.000000 6.720064 0.992563 2.371474 3.810339 4.484768 3.268279 2.003590 5.647423 5.116714 2.579489 5.868589 6.221116 3.582973 4.161716 4.653658 5.507431 5.892165 6.255172 3.880181 4.518565 4.048377 5.200364 4.798565 5.307874 3.516136 3.490199 2.403822 6.540336 5.914728 5.747456 4.500232 2.894030 3.602807 5.974402 5.257546 6.897693 5.962778 6.982152 6.844402 0.000000 8.896543 4.882813 2.771153 4.648771 4.863936 4.829257 4.121548 5.397979 5.961120 2.596195 4.623987 6.177840 2.181742 3.445720 1.093805 3.923726 2.175213 3.441785 5.277382 5.142350 6.505194 6.290019 7.446103 7.333757 4.708457 5.893747 4.609884 5.955222 6.273210 6.940442 6.028789 2.399488 2.379811 3.907073 4.311575 5.469532 5.448528 6.423588 7.147211 4.762364 0.000000 7.885816 6.962953 4.545215 2.614314 8.780263 8.324024 6.913275 9.811709 9.431622 5.875821 9.402347 9.661406 3.438281 2.152021 3.923912 1.094346 3.445648 2.195875 3.634096 4.120532 4.661204 5.420120 5.841414 6.140589 8.476879 9.058950 6.924376 10.401893 10.589015 10.462995 8.945633 6.082734 6.183303 8.789234 8.961920 10.359090 8.760107 10.300860 10.294041 6.135895 5.017685 0.000000 10.178932 7.092032 4.655410 5.326951 7.314102 7.315088 6.500454 7.760028 8.342552 4.977178 6.821361 8.352866 3.437968 3.911208 2.171107 3.437247 1.095256 2.178029 6.224553 6.120418 7.559758 7.397885 8.626559 8.536519 7.149725 8.366614 6.890592 8.213136 8.663404 9.357664 8.384741 4.743487 4.781696 5.991661 6.529889 7.493580 7.492104 8.539929 9.268608 6.762249 2.492297 4.358738 0.000000 9.778424 7.935643 5.327839 4.600266 8.977433 8.767989 7.616048 9.703119 9.836890 6.238173 8.961917 9.889210 3.935477 3.433801 3.447887 2.178298 2.181427 1.094387 5.627600 5.743155 6.867605 7.068660 8.008710 8.076276 8.735458 9.701240 7.823555 10.208088 10.576085 10.896404 9.623726 6.191422 6.276228 8.192775 8.588204 9.752799 8.946592 10.284642 10.669776 7.317148 4.346313 2.534570 2.516637 0.000000 4.974078 5.452217 3.080345 2.765875 6.262202 6.176072 4.832306 7.524894 6.432735 4.175412 7.622621 6.407222 2.882929 2.631039 3.765709 3.389652 4.321830 4.173359 2.183675 1.093931 3.451063 2.176510 3.932660 3.426687 6.770917 6.821599 4.317487 7.878006 8.373584 7.493283 5.848041 5.021572 4.098666 7.003351 7.533479 8.675523 5.469898 7.195980 6.827286 4.873125 4.426365 3.827302 5.246016 5.025574 0.000000 4.984029 4.996545 4.393212 2.574072 7.933257 7.041824 5.564990 9.295282 8.140562 5.662125 9.541472 8.829036 4.754166 3.980751 6.144729 4.913762 6.783227 6.270293 2.169003 3.441504 1.093695 3.926250 2.185146 3.430777 7.498229 7.197261 5.241394 9.997470 9.728703 8.895015 7.238794 6.209608 6.382974 9.359141 9.049688 10.625696 8.278079 9.785468 9.159015 4.063855 6.885857 4.779602 7.875625 7.073900 4.343425 0.000000 2.925996 6.396534 4.864389 4.664889 6.798298 6.880532 5.722685 8.179837 6.397044 5.652909 8.704703 6.176065 5.176490 5.009578 6.099282 5.819809 6.774289 6.659507 3.435021 2.179368 3.926489 1.093768 3.448286 2.176675 7.755033 7.240757 4.799462 8.338183 8.948086 7.322643 5.626663 6.698892 5.474386 8.188492 8.806198 9.752416 5.364506 7.122671 6.176874 5.959060 6.551671 6.057730 7.631223 7.447185 2.510879 5.020007 0.000000 2.929054 6.021523 5.797710 4.567915 8.369018 7.674042 6.361662 9.839651 8.115552 6.835730 10.435156 8.665391 6.423451 5.846931 7.809783 6.835587 8.571596 8.154078 3.437435 3.932351 2.179295 3.448425 1.093642 2.179144 8.405884 7.600767 5.651230 10.369694 10.233389 8.753744 7.063313 7.641921 7.352411 10.285482 10.143585 11.530620 8.212469 9.735049 8.685449 5.327666 8.424202 6.714592 9.644633 8.972750 5.026270 2.528379 4.347602 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2066141 0.1393384 0.0962116</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= 284 284 284 284 284 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 19306 NPrTT= 96716 LenC2= 16256 LenP2D= 49340.</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= 296 RedAO= T EigKep= 6.41D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 278 278 278 278 278 MxSgAt= 48 MxSgA2= 48.</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">-1476.98757595516</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.10212940466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114553449492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.37707109150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274941686842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.39074960372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013678512221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.41892659414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028176990416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42157263441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002646040278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42168463481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112000395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42171166931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027034504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42171754709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005877777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42167218400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000045363085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42167867740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006493393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42167786737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000810030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42167888171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001014338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42167888905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42167888971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42167888986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.42167888985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1477.42167889</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.472026100314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.068755347407e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.817204332091e+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=      285046 IEndB=      285046 NGot=   939524096 MDV=   939343603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939343603 LenY=   939255546</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">-5.31966145e-01 4.64898497e-01 7.62645185e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008852114 -0.047108477 -0.002417232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004850559 0.005342877 -0.021580500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000844964 -0.001810672 -0.006791081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000226146 0.005674481 -0.001907968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010940688 -0.011479106 -0.009556637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004843150 0.001326189 0.008548803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014714180 -0.000525916 0.002233051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008963461 0.000165724 0.007630857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007423545 0.010620961 0.000703829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005321302 -0.013087393 -0.000797689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002147744 0.001018798 0.002598568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001841668 -0.004065711 0.002306816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013815855 -0.000402524 -0.002204777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004705300 0.009040573 0.002690983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004853608 0.000481615 0.001631932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002904089 0.002473957 0.001561462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006996295 0.007700631 0.006657112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007933881 0.007530193 0.006566680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006471090 -0.001993992 -0.010086854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001613114 0.005204685 0.001685600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000985396 0.001318107 0.002304792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001919825 -0.002196849 0.006120702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001846382 -0.004240768 -0.007218919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006139520 0.023116238 0.001235097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005840087 -0.001416590 0.001631896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001998803 -0.002573873 0.001210805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005576570 0.002893902 0.007965302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008878 0.004385043 -0.004521946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001259153 -0.001772206 -0.003843012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003416422 -0.001122026 -0.002211231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006813183 -0.000393572 0.003605759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007009386 -0.000710301 -0.002402055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001412717 -0.001341350 0.000623359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004147888 -0.000027413 0.002824978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002542672 0.003269300 -0.004040097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006571424 -0.000887291 0.002747404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001488214 0.004756208 0.000357374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004214203 -0.003532309 0.002932974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002491255 -0.004662664 -0.000641460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006563941 0.003624282 -0.002110970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005340117 -0.000095594 -0.000378301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002416398 -0.001261832 -0.001042698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001627428 0.002548848 0.001915740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001823340 0.002981135 0.002632275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000393682 0.001996656 0.003257134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000981003 0.002266120 -0.001620227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000388299 -0.001109777 0.000765620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000090713 -0.001918318 -0.001573246</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047108477</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006653983</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44012531762</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014695091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021633291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014683264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000118270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014704212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014705577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014706009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014706021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014706030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</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">-1477.44014706</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.471055425935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.780033914318e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.673323920670e+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=      285046 IEndB=      285046 NGot=   939524096 MDV=   939343603</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939343603 LenY=   939255546</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="296">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="296">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="296">-100.698584 -18.807169 -18.805588 -18.754601 -13.992015 -9.979755 -9.976358 -9.973040 -9.963010 -9.956045 -9.953368 -9.923444 -9.922924 -9.922835 -9.921809 -9.921323 -9.919523 -9.918710 -9.918562 -9.918354 -9.916909 -9.914237 -9.888993 -9.885813 -9.177600 -7.003347 -6.989578 -6.989375 -0.994624 -0.976688 -0.923887 -0.838458 -0.808251 -0.788120 -0.758602 -0.716245 -0.699555 -0.692061 -0.690397 -0.685024 -0.662626 -0.650344 -0.618573 -0.582382 -0.565293 -0.563730 -0.562253 -0.540781 -0.533489 -0.508494 -0.503275 -0.482698 -0.464081 -0.447706 -0.446547 -0.433237 -0.429739 -0.425293 -0.420562 -0.413860 -0.407999 -0.402582 -0.399150 -0.393878 -0.389823 -0.379606 -0.366564 -0.364006 -0.357962 -0.350006 -0.344617 -0.340412 -0.338382 -0.335971 -0.333258 -0.324106 -0.316087 -0.313744 -0.313567 -0.310211 -0.297956 -0.294823 -0.293231 -0.289752 -0.276570 -0.265894 -0.265367 -0.239978 -0.233257 -0.218327 -0.207277 -0.196539 -0.166685 -0.051927 -0.049667 -0.038791 -0.034245 -0.011385 0.019947 0.059975 0.066857 0.074740 0.082262 0.085764 0.088805 0.092936 0.095445 0.101721 0.110117 0.113070 0.118547 0.121663 0.125543 0.128263 0.133535 0.136395 0.141554 0.142947 0.146774 0.150561 0.157832 0.159763 0.162841 0.166100 0.167268 0.171947 0.179241 0.181309 0.184698 0.186261 0.196703 0.201807 0.205504 0.212790 0.215215 0.217742 0.228935 0.230542 0.235560 0.239276 0.259300 0.263114 0.267017 0.270022 0.274859 0.281048 0.283213 0.289086 0.296345 0.299231 0.300542 0.309302 0.310837 0.324263 0.331510 0.332656 0.335875 0.337002 0.341358 0.351165 0.353078 0.358202 0.362051 0.367721 0.372333 0.375500 0.376798 0.379039 0.386723 0.389803 0.397326 0.398479 0.403661 0.406744 0.414062 0.420375 0.423997 0.429903 0.431986 0.441458 0.448200 0.452831 0.456959 0.461030 0.467303 0.478638 0.482545 0.493400 0.494941 0.503536 0.519452 0.524983 0.537007 0.549565 0.580524 0.588920 0.596176 0.604435 0.611794 0.612272 0.626973 0.640312 0.651172 0.661169 0.669966 0.689841 0.699651 0.702431 0.720150 0.736656 0.762287 0.771701 0.789146 0.813072 0.827825 0.839682 0.866190 0.872528 0.881227 0.897173 0.901049 0.904048 0.916428 0.920063 0.926432 0.932384 0.940924 0.952248 0.964952 0.968172 0.977677 0.984161 0.995119 1.019821 1.024532 1.039372 1.042248 1.051042 1.060968 1.065911 1.079651 1.090136 1.105434 1.111267 1.119186 1.121476 1.142157 1.158904 1.176458 1.183092 1.187903 1.201984 1.208282 1.230144 1.240815 1.270230 1.281281 1.299892 1.342025 1.369216 1.376221 1.403512 1.455532 1.475821 1.511704 1.714237 1.794404 1.818049 5.879111 5.909672 5.914076 8.805728 22.249215 22.294855 22.479865 22.497137 22.511931 22.523617 22.555269 22.562806 22.571726 22.599916 22.611046 22.634755 22.638635 22.643588 22.652852 22.655210 22.683618 22.759812 22.764301 31.535497 41.517654 41.560336 41.577465 217.706662</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.471055425935D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9548S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-17T04:40:12.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.018136 -0.443668 -0.279154 -0.284369 -0.133935 -0.386219 -0.109228 -0.305509 -0.311916 -0.335801 -0.696178 -0.726134 0.286559 0.131983 -0.347746 -0.350656 -0.233810 -0.227251 0.399459 -0.359481 -0.387321 -0.146409 -0.183806 -0.203076 0.203916 0.228991 0.230929 0.208723 0.189866 0.194930 0.226075 0.223103 0.243459 0.224186 0.210722 0.216988 0.221615 0.215771 0.225261 0.354101 0.250945 0.263726 0.229306 0.233759 0.272791 0.267236 0.258650 0.256752</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="296">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="296">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="296">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="296">0.74383 1.22403 0.97450 1.01053 1.08644 0.92872 1.80105 1.78335 1.80321 0.22801 0.22887 0.22735 0.89561 0.67578 0.92840 0.95458 0.60026 0.97412 1.13235 0.85948 0.94379 0.92359 1.11133 1.27916 1.04745 0.33842 0.47130 0.34877 1.13229 0.85939 0.93925 0.91253 1.05095 1.15915 1.22786 0.24134 0.35295 0.41613 1.13226 0.85942 0.93834 0.91334 1.25320 1.03902 1.15768 0.41667 0.24342 0.34768 1.15940 0.83092 0.82694 0.76581 1.00923 0.97042 1.02664 0.19287 0.13939 0.20573 1.17432 0.81415 0.73178 0.64445 0.88279 0.92763 0.82619 0.11002 0.20812 0.08595 1.17444 0.81396 0.74374 0.55447 0.92635 0.89529 0.72312 0.14072 0.10655 0.01405 1.17436 0.81426 0.73460 0.61289 0.80043 0.89600 0.92466 0.08457 0.10060 0.17501 1.17436 0.81425 0.73420 0.61847 0.92997 0.79153 0.89859 0.18522 0.06814 0.10862 1.17442 0.81407 0.74943 0.61853 0.69222 0.93096 0.96449 0.02645 0.14073 0.18931 1.17426 0.81434 0.72700 0.67932 0.92026 0.86939 0.91426 0.22206 0.13292 0.22278 1.17426 0.81434 0.72700 0.67612 0.91807 0.91663 0.87003 0.22726 0.21408 0.13574 1.17441 0.81393 0.77354 0.28845 0.89272 0.79951 0.85513 -0.05644 0.08176 0.09559 1.17437 0.81395 0.76377 0.35441 0.88237 0.88153 0.78890 0.04402 0.09309 0.06150 1.17432 0.81413 0.74717 0.53333 0.92511 0.86417 0.84848 0.17241 0.11391 0.14132 1.17438 0.81407 0.75396 0.54135 0.92505 0.84839 0.84573 0.18502 0.11451 0.13142 1.17441 0.81412 0.75307 0.54587 0.90149 0.84968 0.85348 0.02275 0.13912 0.18396 1.17439 0.81418 0.75259 0.52782 0.89752 0.86790 0.84784 0.02249 0.18431 0.14018 1.17448 0.81404 0.77879 0.29713 0.82050 0.74846 0.95620 0.16047 -0.02063 -0.10819 1.17433 0.81413 0.75215 0.50957 0.81004 0.90241 0.92013 0.23792 0.05508 0.13904 1.17434 0.81411 0.75011 0.54735 0.79953 0.90959 0.91930 0.22113 0.08215 0.15924 1.17439 0.81410 0.75319 0.52700 0.78520 0.90792 0.92094 0.19591 0.05869 0.06675 1.17439 0.81412 0.75472 0.51427 0.79033 0.90168 0.92225 0.22200 0.00867 0.07695 1.17448 0.81403 0.74782 0.64601 0.84225 0.75091 0.94538 0.22310 -0.02253 -0.00214 0.51489 0.27216 0.51138 0.25538 0.51511 0.27869 0.51783 0.27670 0.51273 0.29415 0.51255 0.29466 0.51790 0.26888 0.51140 0.27444 0.50902 0.25176 0.50947 0.27194 0.51256 0.27827 0.50921 0.27769 0.50940 0.26899 0.51241 0.27932 0.50923 0.27898 0.48089 0.15535 0.51523 0.22945 0.51109 0.23028 0.51538 0.25604 0.51495 0.25212 0.51172 0.22893 0.51074 0.22830 0.51163 0.23547 0.51146 0.23217</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.068634 -0.455635 -0.291858 -0.301043 -0.127368 -0.405411 -0.092703 -0.317374 -0.323342 -0.300611 -0.676591 -0.673530 0.281413 0.142093 -0.334371 -0.333898 -0.237941 -0.229209 0.378738 -0.314796 -0.376867 -0.204083 -0.179389 -0.119304 0.212950 0.233247 0.206202 0.205471 0.193125 0.192787 0.213223 0.214167 0.239218 0.218593 0.209163 0.213098 0.221613 0.208264 0.211787 0.363765 0.255315 0.258630 0.228578 0.232932 0.259347 0.260967 0.252902 0.256374</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.01590231e+00 5.28338637e-01 1.15849735e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5822 1.3429 2.9446</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1403</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.5762 -150.4251 -149.1234</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.3664 -5.9706 3.1506</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.1320 -1.7169 -0.4152 10.3664 -5.9706 3.1506</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-136.6001 158.3739 31.3200 -47.2106 66.6672 27.2287 17.4399 46.8817 51.7477 2.5708</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8326.1495 -5250.2145 -1688.4614 114.3985 603.6668 111.4209 -369.7035 518.2658 -429.1432 -2293.6006 -1636.4733 -1091.3468 -156.1821 285.7176 -74.4620</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1477.4401471</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.793E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.862E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.5851126,-1.2764522,-0.3086604,7.7071714,-4.4389913,2.3424226</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C19H24Cl1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0159023 0.5283386 1.1584974</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.00381529"
                        y3="-4.1566633"
                        z3="-1.02765857">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000002 -0.000011034 0.000005743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000038562 -0.000012581 -0.000011131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018079 -0.000001356 -0.000005316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000019343 0.000055140 0.000078043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009454 -0.000009333 0.000025448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000036610 0.000003560 0.000015080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000043396 0.000000392 -0.000025141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000019669 0.000005455 -0.000021719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000025857 0.000013080 -0.000007480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006436 -0.000043058 0.000042979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000026252 0.000002107 0.000015705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000029527 -0.000015655 -0.000011161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015204 0.000000324 0.000009955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001072 -0.000063796 -0.000079872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005917 0.000000388 -0.000013057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004150 0.000027326 0.000012228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018484 0.000006527 0.000016896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000016402 0.000001640 -0.000003276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000048013 -0.000033206 -0.000013659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005484 0.000043753 0.000001877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007550 -0.000022783 -0.000025561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004190 0.000001766 -0.000003762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002920 0.000023103 -0.000005789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000009948 -0.000035813 0.000013649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009305 -0.000016780 0.000006529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000900 0.000005045 -0.000003844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009035 0.000007010 0.000005602</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
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                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
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                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.6611999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H24ClNO3/c1-3-21(4-2)13-16(22)14-23-18-7-5-6-8-19(18)24-17-11-9-15(20)10-12-17/h5-12,16,22H,3-4,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,6,10,24,7,19,13,14,1,5,2,3,4/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3/rA:48ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s3s7;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213394</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H24ClNO3)]</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">
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                        z3="-0.34521"/>
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                        y3="1.65591"
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                        x3="-1.60933"
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                        z3="-0.09935"/>
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                        z3="1.26007"/>
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                        id="a12"
                        x3="-3.00974"
                        y3="-3.49204"
                        z3="1.91116"/>
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                        x3="0.37815"
                        y3="1.95435"
                        z3="0.38481"/>
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                        id="a14"
                        x3="1.72549"
                        y3="2.28634"
                        z3="0.05795"/>
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                        x3="-0.28339"
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                        z3="1.40135"/>
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                        y3="3.33722"
                        z3="0.71898"/>
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                        y3="3.73547"
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                        id="a18"
                        x3="1.71708"
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                        z3="1.72952"/>
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                        id="a19"
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                        z3="-0.95684"/>
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                        x3="2.66551"
                        y3="-0.47627"
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                        y3="-1.83279"
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                        y3="-1.64939"
                        z3="-2.19054"/>
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                        x3="3.49898"
                        y3="-2.4008"
                        z3="-0.99973"/>
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                        x3="-2.18264"
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                        x3="-3.88635"
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                        id="a39"
                        x3="-2.7195"
                        y3="-4.55899"
                        z3="1.93005"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.82426"
                        y3="0.26681"
                        z3="-2.53823"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.31659"
                        y3="2.4443"
                        z3="1.66847"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.41209"
                        y3="3.57157"
                        z3="0.42507"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.13706"
                        y3="4.29495"
                        z3="2.84971"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.23229"
                        y3="4.88698"
                        z3="2.24216"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.32506"
                        y3="-0.02186"
                        z3="1.16931"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.20424"
                        y3="0.31858"
                        z3="-3.07056"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.02377"
                        y3="-2.43314"
                        z3="1.12419"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.90861"
                        y3="-2.1092"
                        z3="-3.12007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a48" order="S"/>
               </bondArray>
               <formula concise="C19H24ClNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">325.6611999999998</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/C19H24ClNO3/c1-3-21(4-2)13-16(22)14-23-18-7-5-6-8-19(18)24-17-11-9-15(20)10-12-17/h5-12,16,22H,3-4,13-14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,6,10,24,7,19,13,14,1,5,2,3,4/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3/rA:48ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s3s7;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/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-14791.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=000213394-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213394</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000239 0.000051 0.102236 0.024961</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">-1.744536e-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">2158.2143943114</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">684</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">93</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">93</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="4.003815"
                                 y3="-4.156663"
                                 z3="-1.027659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.736453"
                                 y3="-0.117889"
                                 z3="-2.466843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.190428"
                                 y3="0.909322"
                                 z3="-0.345211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.386737"
                                 y3="1.655905"
                                 z3="-1.028729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.681293"
                                 y3="-1.602786"
                                 z3="0.369544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.379365"
                                 y3="-1.034831"
                                 z3="-0.970162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.916653"
                                 y3="-0.567432"
                                 z3="-1.080456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.076074"
                                 y3="-1.334333"
                                 z3="0.816148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.310196"
                                 y3="-3.043913"
                                 z3="0.468434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.609333"
                                 y3="0.565637"
                                 z3="-0.099349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.295619"
                                 y3="0.124423"
                                 z3="1.260067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.009736"
                                 y3="-3.49204"
                                 z3="1.911159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.378152"
                                 y3="1.954346"
                                 z3="0.384805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.725492"
                                 y3="2.286336"
                                 z3="0.057952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.28339"
                                 y3="2.684191"
                                 z3="1.401349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.384323"
                                 y3="3.337219"
                                 z3="0.718975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.387764"
                                 y3="3.735466"
                                 z3="2.067968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.71708"
                                 y3="4.068791"
                                 z3="1.729523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.719007"
                                 y3="0.282703"
                                 z3="-0.956837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.665509"
                                 y3="-0.476274"
                                 z3="0.234272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.167596"
                                 y3="-0.295302"
                                 z3="-2.16614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.058968"
                                 y3="-1.832785"
                                 z3="0.210593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.56134"
                                 y3="-1.649393"
                                 z3="-2.19054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.498978"
                                 y3="-2.400804"
                                 z3="-0.999734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.030708"
                                 y3="-0.16302"
                                 z3="-1.160852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.567712"
                                 y3="-1.758974"
                                 z3="-1.795814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.223919"
                                 y3="-1.408384"
                                 z3="-0.861217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.284663"
                                 y3="-1.996316"
                                 z3="1.675926">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.105086"
                                 y3="-3.695246"
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                           <atom elementType="H"
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                                 x3="-2.403759"
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.241645"
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                           <atom elementType="H"
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                                 id="a34"
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                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.122947"
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                                 z3="0.434343">
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                           </atom>
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                                 id="a39"
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                           <atom elementType="H"
                                 id="a40"
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                                 z3="1.668468">
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                                 x3="3.412086"
                                 y3="3.571566"
                                 z3="0.425073">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.137064"
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                                 z3="2.849707">
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                                 id="a44"
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                                 y3="4.886984"
                                 z3="2.242162">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.325057"
                                 y3="-0.021863"
                                 z3="1.169305">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.204243"
                                 y3="0.318577"
                                 z3="-3.070562">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.02377"
                                 y3="-2.433144"
                                 z3="1.124189">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.908606"
                                 y3="-2.109203"
                                 z3="-3.120074">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C19H24ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.6611999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24ClNO3/c1-3-21(4-2)13-16(22)14-23-18-7-5-6-8-19(18)24-17-11-9-15(20)10-12-17/h5-12,16,22H,3-4,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,6,10,24,7,19,13,14,1,5,2,3,4/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3/rA:48ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s3s7;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.737264 4.467023 3.634828 4.687394 2.508802 2.499612 6.432511 4.975983 5.288121 6.094887 6.039229 1.795113 1.783761 0.000000 6.720064 0.992563 2.371473 3.810339 4.484768 3.268279 2.003590 5.647424 5.116714 2.579488 5.868590 6.221116 3.582973 4.161716 4.653658 5.507431 5.892165 6.255171 3.880181 4.518565 4.048376 5.200364 4.798565 5.307874 3.516136 3.490200 2.403823 6.540337 5.914729 5.747456 4.500233 2.894031 3.602807 5.974402 5.257547 6.897693 5.962778 6.982153 6.844402 0.000000 8.896543 4.882813 2.771153 4.648771 4.863937 4.829257 4.121548 5.397980 5.961121 2.596195 4.623987 6.177840 2.181742 3.445720 1.093805 3.923726 2.175213 3.441785 5.277382 5.142351 6.505194 6.290019 7.446103 7.333758 4.708457 5.893748 4.609884 5.955222 6.273210 6.940442 6.028790 2.399488 2.379811 3.907073 4.311576 5.469532 5.448528 6.423588 7.147211 4.762364 0.000000 7.885816 6.962953 4.545216 2.614314 8.780264 8.324024 6.913276 9.811710 9.431623 5.875821 9.402347 9.661407 3.438281 2.152021 3.923913 1.094346 3.445648 2.195875 3.634096 4.120533 4.661205 5.420120 5.841414 6.140589 8.476879 9.058950 6.924376 10.401893 10.589015 10.462995 8.945634 6.082735 6.183303 8.789234 8.961921 10.359090 8.760107 10.300860 10.294041 6.135895 5.017685 0.000000 10.178932 7.092032 4.655410 5.326951 7.314102 7.315088 6.500454 7.760029 8.342552 4.977178 6.821361 8.352866 3.437969 3.911209 2.171107 3.437247 1.095256 2.178029 6.224554 6.120419 7.559758 7.397886 8.626560 8.536519 7.149725 8.366615 6.890592 8.213136 8.663404 9.357664 8.384742 4.743487 4.781697 5.991661 6.529889 7.493580 7.492105 8.539929 9.268608 6.762249 2.492298 4.358739 0.000000 9.778424 7.935643 5.327839 4.600267 8.977433 8.767989 7.616049 9.703120 9.836891 6.238173 8.961917 9.889210 3.935477 3.433801 3.447887 2.178298 2.181427 1.094387 5.627601 5.743155 6.867606 7.068660 8.008710 8.076276 8.735458 9.701240 7.823556 10.208088 10.576085 10.896404 9.623727 6.191422 6.276228 8.192775 8.588204 9.752799 8.946593 10.284643 10.669777 7.317148 4.346313 2.534571 2.516637 0.000000 4.974078 5.452216 3.080346 2.765875 6.262202 6.176071 4.832305 7.524895 6.432735 4.175412 7.622620 6.407222 2.882929 2.631039 3.765710 3.389652 4.321831 4.173360 2.183675 1.093930 3.451063 2.176509 3.932659 3.426687 6.770916 6.821599 4.317487 7.878005 8.373584 7.493282 5.848040 5.021572 4.098665 7.003351 7.533480 8.675522 5.469898 7.195980 6.827285 4.873124 4.426365 3.827303 5.246017 5.025575 0.000000 4.984029 4.996544 4.393212 2.574072 7.933257 7.041824 5.564990 9.295282 8.140562 5.662125 9.541472 8.829036 4.754166 3.980751 6.144730 4.913762 6.783227 6.270293 2.169003 3.441504 1.093695 3.926250 2.185146 3.430777 7.498229 7.197262 5.241395 9.997470 9.728703 8.895015 7.238794 6.209609 6.382974 9.359141 9.049689 10.625696 8.278079 9.785468 9.159015 4.063854 6.885857 4.779603 7.875626 7.073900 4.343425 0.000000 2.925997 6.396533 4.864389 4.664889 6.798298 6.880532 5.722685 8.179838 6.397045 5.652909 8.704702 6.176065 5.176490 5.009579 6.099282 5.819809 6.774289 6.659506 3.435022 2.179368 3.926489 1.093768 3.448286 2.176676 7.755033 7.240757 4.799462 8.338183 8.948086 7.322643 5.626663 6.698892 5.474386 8.188493 8.806199 9.752415 5.364505 7.122671 6.176874 5.959060 6.551671 6.057730 7.631224 7.447186 2.510879 5.020007 0.000000 2.929054 6.021523 5.797710 4.567915 8.369018 7.674042 6.361662 9.839652 8.115551 6.835730 10.435156 8.665391 6.423450 5.846931 7.809784 6.835587 8.571596 8.154078 3.437434 3.932351 2.179294 3.448425 1.093642 2.179144 8.405884 7.600767 5.651230 10.369694 10.233389 8.753744 7.063314 7.641921 7.352411 10.285482 10.143585 11.530619 8.212469 9.735049 8.685449 5.327666 8.424202 6.714591 9.644633 8.972749 5.026270 2.528378 4.347602 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H24ClNO3</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="-3.957474"
                                 y3="-3.874189"
                                 z3="-0.699998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.342144"
                                 y3="-0.396935"
                                 z3="2.64012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.198173"
                                 y3="1.113966"
                                 z3="0.553211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.47414"
                                 y3="1.751437"
                                 z3="0.897796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.805927"
                                 y3="-1.259216"
                                 z3="-0.046636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.250496"
                                 y3="-0.99681"
                                 z3="1.306577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.784495"
                                 y3="-0.530609"
                                 z3="1.246173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.254253"
                                 y3="-0.931726"
                                 z3="-0.156348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.485761"
                                 y3="-2.632747"
                                 z3="-0.53166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.644043"
                                 y3="0.799585"
                                 z3="0.503395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.525893"
                                 y3="0.583535"
                                 z3="-0.214904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.466299"
                                 y3="-2.74091"
                                 z3="-2.068042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.243944"
                                 y3="2.308723"
                                 z3="-0.0172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.634316"
                                 y3="2.591943"
                                 z3="0.120745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.581362"
                                 y3="3.230488"
                                 z3="-0.704872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.178006"
                                 y3="3.779219"
                                 z3="-0.399006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.026596"
                                 y3="4.419689"
                                 z3="-1.232169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.348242"
                                 y3="4.701194"
                                 z3="-1.0795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.762396"
                                 y3="0.437156"
                                 z3="0.460955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.47515"
                                 y3="-0.038527"
                                 z3="-0.838608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.416986"
                                 y3="-0.384692"
                                 z3="1.406372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.841553"
                                 y3="-1.356353"
                                 z3="-1.191563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.783847"
                                 y3="-1.700313"
                                 z3="1.054595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.488085"
                                 y3="-2.168904"
                                 z3="-0.24135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.839274"
                                 y3="-0.205324"
                                 z3="1.804128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.295494"
                                 y3="-1.89098"
                                 z3="1.969896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.159789"
                                 y3="-1.284664"
                                 z3="0.720539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.630656"
                                 y3="-1.390414"
                                 z3="-1.088483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.840092"
                                 y3="-1.388899"
                                 z3="0.680587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.196308"
                                 y3="-3.385382"
                                 z3="-0.10606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.484274"
                                 y3="-2.901177"
                                 z3="-0.147305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.210057"
                                 y3="1.600848"
                                 z3="1.020259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.991144"
                                 y3="0.692986"
                                 z3="-0.540812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.997393"
                                 y3="1.031521"
                                 z3="-1.075088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.19015"
                                 y3="1.099801"
                                 z3="0.702929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.608934"
                                 y3="0.776984"
                                 z3="-0.326781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.720944"
                                 y3="-2.044277"
                                 z3="-2.490156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.448192"
                                 y3="-2.498531"
                                 z3="-2.513017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.203963"
                                 y3="-3.769544"
                                 z3="-2.378011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.425731"
                                 y3="-0.015932"
                                 z3="2.625754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.650353"
                                 y3="3.031287"
                                 z3="-0.82314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.246521"
                                 y3="3.966916"
                                 z3="-0.255339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.677111"
                                 y3="5.126423"
                                 z3="-1.758422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.774144"
                                 y3="5.625184"
                                 z3="-1.482653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.975442"
                                 y3="0.604387"
                                 z3="-1.569113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.63187"
                                 y3="0.013029"
                                 z3="2.40227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.626635"
                                 y3="-1.738819"
                                 z3="-2.19349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.289131"
                                 y3="-2.347099"
                                 z3="1.777372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a40" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a45" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a48" order="S"/>
                        </bondArray>
                        <formula concise="C19H24ClNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">325.6611999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H24ClNO3/c1-3-21(4-2)13-16(22)14-23-18-7-5-6-8-19(18)24-17-11-9-15(20)10-12-17/h5-12,16,22H,3-4,13-14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,8,9,17,18,15,16,22,23,20,21,6,10,24,7,19,13,14,1,5,2,3,4/E:(1,2)(3,4)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3/rA:48ClOOONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s6;s5;s5;s3s7;s8;s9;s3;s4s13;s13;s14;s15;s16s17;s4;s19;s19;s20;s21;s1s22s23;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s2;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2066141 0.1393384 0.0962116</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= 19306 NPrTT= 96716 LenC2= 16256 LenP2D= 49340.</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= 296 RedAO= T EigKep= 6.41D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 278 278 278 278 278 MxSgAt= 48 MxSgA2= 48.</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">-1477.03112315428</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.12984374233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098720588048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.38710547926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257261736934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.39610967240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009004193139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.43712133316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041011660758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.43993640860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002815075440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44006153423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125125631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44010153838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040004147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44010870695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007168570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44013403875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025331803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014017199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006133239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44013939866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000773326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014037028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000971621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014037734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014037777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014037793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1477.44014037790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1477.44014038</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.471055405964e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.780033486317e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.673323545664e+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=      285538 IEndB=      285538 NGot=   939524096 MDV=   939343111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939343111 LenY=   939255054</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523316 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= 730000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 4.57D+02 8.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 9.42D+01 1.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 7.61D-01 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 4.80D-04 3.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 1.08D-07 2.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.13D-11 3.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 2.87D-15 8.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 674 with 147 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 233.04 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">227.622 19.944 287.096 -16.249 -12.763 184.404</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">363.010 37.150 487.807 -47.873 -28.694 352.327</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">PT7159S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-17T05:10:19.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="93">-100.69859 -18.80717 -18.80559 -18.75460 -13.99202 -9.97976 -9.97635 -9.97304 -9.96301 -9.95605 -9.95337 -9.92345 -9.92293 -9.92284 -9.92181 -9.92132 -9.91952 -9.91871 -9.91857 -9.91836 -9.91691 -9.91424 -9.88899 -9.88581 -9.17760 -7.00335 -6.98958 -6.98938 -0.99462 -0.97669 -0.92389 -0.83846 -0.80825 -0.78812 -0.75860 -0.71625 -0.69956 -0.69206 -0.69040 -0.68503 -0.66263 -0.65035 -0.61858 -0.58238 -0.56529 -0.56373 -0.56225 -0.54078 -0.53349 -0.50850 -0.50328 -0.48270 -0.46408 -0.44771 -0.44655 -0.43324 -0.42974 -0.42529 -0.42056 -0.41386 -0.40800 -0.40259 -0.39915 -0.39388 -0.38983 -0.37961 -0.36657 -0.36400 -0.35797 -0.35001 -0.34462 -0.34041 -0.33838 -0.33597 -0.33326 -0.32411 -0.31609 -0.31375 -0.31357 -0.31021 -0.29796 -0.29483 -0.29323 -0.28976 -0.27657 -0.26590 -0.26536 -0.23998 -0.23326 -0.21833 -0.20728 -0.19654 -0.16669</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.05193 -0.04967 -0.03879 -0.03425 -0.01139 0.01994 0.05997 0.06685 0.07474 0.08225 0.08576 0.08880 0.09293 0.09544 0.10172 0.11011 0.11307 0.11854 0.12166 0.12554 0.12827 0.13353 0.13639 0.14155 0.14295 0.14677 0.15056 0.15783 0.15976 0.16284 0.16609 0.16727 0.17194 0.17924 0.18131 0.18470 0.18626 0.19671 0.20180 0.20545 0.21277 0.21522 0.21773 0.22893 0.23053 0.23558 0.23926 0.25930 0.26311 0.26702 0.27004 0.27486 0.28105 0.28321 0.28905 0.29637 0.29923 0.30054 0.30928 0.31083 0.32427 0.33151 0.33267 0.33588 0.33699 0.34137 0.35117 0.35309 0.35821 0.36206 0.36772 0.37234 0.37551 0.37682 0.37904 0.38672 0.38981 0.39730 0.39848 0.40366 0.40674 0.41405 0.42039 0.42402 0.42990 0.43198 0.44144 0.44820 0.45283 0.45696 0.46103 0.46731 0.47865 0.48255 0.49340 0.49495 0.50355 0.51945 0.52500 0.53700 0.54955 0.58052 0.58890 0.59617 0.60443 0.61180 0.61227 0.62696 0.64031 0.65117 0.66115 0.66995 0.68985 0.69966 0.70243 0.72013 0.73666 0.76228 0.77169 0.78914 0.81305 0.82783 0.83968 0.86620 0.87253 0.88123 0.89717 0.90102 0.90404 0.91642 0.92005 0.92642 0.93238 0.94092 0.95227 0.96495 0.96818 0.97769 0.98417 0.99512 1.01982 1.02453 1.03936 1.04225 1.05104 1.06097 1.06590 1.07963 1.09014 1.10543 1.11126 1.11918 1.12148 1.14217 1.15889 1.17645 1.18307 1.18789 1.20198 1.20828 1.23010 1.24080 1.27022 1.28129 1.29987 1.34203 1.36921 1.37622 1.40352 1.45551 1.47581 1.51169 1.71423 1.79441 1.81803 5.87911 5.90967 5.91409 8.80572 22.24922 22.29486 22.47986 22.49714 22.51193 22.52362 22.55526 22.56281 22.57173 22.59991 22.61105 22.63475 22.63863 22.64358 22.65285 22.65521 22.68362 22.75981 22.76430 31.53549 41.51765 41.56033 41.57746 217.70666</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.068678 -0.455620 -0.291904 -0.301038 -0.127396 -0.405336 -0.092831 -0.317257 -0.323417 -0.300571 -0.676642 -0.673488 0.281331 0.142176 -0.334258 -0.333885 -0.237965 -0.229153 0.378836 -0.314980 -0.376892 -0.204084 -0.179427 -0.119224 0.212939 0.233249 0.206241 0.205449 0.193106 0.192807 0.213230 0.214160 0.239211 0.218597 0.209173 0.213101 0.221595 0.208250 0.211787 0.363770 0.255287 0.258638 0.228559 0.232908 0.259360 0.260975 0.252931 0.256378</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl O O O N 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="24">-0.068678 -0.091850 -0.291904 -0.301038 -0.127396 0.040853 0.113410 0.081299 0.082620 0.152800 -0.035771 -0.031856 0.281331 0.142176 -0.078970 -0.075247 -0.009406 0.003755 0.378836 -0.055620 -0.115917 0.048847 0.076950 -0.119224</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.20366345e+00 7.48579874e-01 -8.03041754e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.27622492e+02 1.99439978e+01 2.87096233e+02 -1.62489652e+01 -1.27630443e+01 1.84403804e+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">-3.3276 -0.0006 0.0002 0.0012 2.8092 5.6977 13.0741 17.2411 24.3173</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">12.9955 16.8795 24.2548 33.4382 39.8828 55.6434 64.0135 67.6494 74.8988 89.4238 109.0675 121.1816 152.3545 165.6629 191.0315 203.6428 215.9478 237.6072 265.5454 269.3361 282.8240 290.5521 313.0959 323.3656 357.7940 366.2207 400.1340 415.1182 425.3770 443.0003 444.6410 456.8407 479.1566 491.7530 509.3064 513.3264 543.5105 586.3303 600.7033 621.0406 632.0594 691.7923 718.4448 746.0080 749.8000 759.3060 791.7126 796.2652 798.7501 810.4967 822.9514 843.9128 847.8797 858.6602 893.0970 926.5437 930.6278 937.2167 952.4771 970.7855 973.4869 986.1945 992.7150 1034.6023 1038.1065 1060.4787 1067.9133 1069.3255 1075.5941 1084.6839 1092.4803 1095.9901 1104.2979 1127.1801 1153.4329 1159.8183 1167.2499 1174.2995 1200.5436 1204.0099 1208.1178 1241.5349 1248.5316 1263.0057 1268.6289 1284.2526 1285.9269 1290.1963 1310.9336 1333.8221 1361.7037 1362.6175 1372.0581 1376.0872 1384.2253 1386.1473 1389.2005 1397.5112 1402.1963 1436.3668 1455.0570 1463.8163 1464.8018 1466.6443 1470.5014 1478.8496 1483.1872 1484.1510 1487.1372 1491.9520 1585.0563 1590.9082 1597.9107 1610.8236 2862.0221 2870.5636 2920.9223 2961.3332 2977.2968 2980.1089 2984.1797 3026.5406 3036.7184 3053.3042 3062.5654 3074.6949 3077.6941 3085.7769 3090.1483 3137.7926 3153.4179 3154.6242 3159.3271 3164.9137 3173.8778 3176.6981 3179.1408 3544.5385</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">7.6892 4.1056 4.3597 3.7507 3.7439 3.7102 4.5822 3.8793 4.4757 2.2725 3.5604 3.9053 3.1165 5.8397 1.7637 5.2740 1.3200 4.9653 2.6370 2.4415 4.5700 2.2952 5.0456 4.4696 3.9855 2.7235 6.1183 3.0173 1.1712 2.4388 3.3125 3.2483 3.4154 2.9306 3.4303 3.1954 4.3130 5.9308 6.0454 7.0998 6.3077 3.7370 4.7076 2.7130 2.5435 1.6632 4.4715 1.2173 1.2018 1.2574 1.5635 1.5696 2.6884 3.7962 2.0276 1.5805 1.6069 1.3257 1.3442 1.3063 5.6966 2.2111 4.0728 2.1714 2.1829 2.1375 2.6197 2.1864 1.8046 2.1481 2.5035 2.2986 1.2986 1.9218 1.3948 1.6880 1.1592 1.4164 2.9555 1.7757 1.7053 1.3927 3.0928 1.3037 1.4715 1.1856 1.2521 1.2376 1.3049 1.2600 1.3832 1.3655 5.4891 1.9601 2.9037 1.2428 1.2414 1.7252 3.8706 2.3388 1.1445 1.0559 1.0589 2.3447 1.0624 1.0653 1.8002 1.2389 1.0908 1.0752 6.7847 7.5775 7.0613 6.9981 1.0721 1.0712 1.0699 1.0821 1.0562 1.0375 1.0357 1.0879 1.0877 1.0923 1.1047 1.0983 1.0983 1.1006 1.1004 1.0857 1.0899 1.0883 1.0887 1.0943 1.0968 1.1003 1.0978 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0008 0.0007 0.0015 0.0025 0.0035 0.0068 0.0111 0.0105 0.0148 0.0107 0.0250 0.0338 0.0426 0.0944 0.0379 0.1289 0.0363 0.1652 0.1096 0.1043 0.2154 0.1142 0.2914 0.2754 0.3006 0.2152 0.5772 0.3063 0.1249 0.2820 0.3859 0.3994 0.4620 0.4175 0.5243 0.4961 0.7507 1.2013 1.2853 1.6134 1.4847 1.0537 1.4316 0.8896 0.8425 0.5650 1.6513 0.4547 0.4518 0.4867 0.6239 0.6586 1.1387 1.6491 0.9529 0.7994 0.8200 0.6861 0.7185 0.7253 3.1807 1.2670 2.3648 1.3694 1.3860 1.4163 1.7602 1.4730 1.2301 1.4891 1.7605 1.6268 0.9330 1.4386 1.0933 1.3378 0.9305 1.1508 2.5097 1.5166 1.4665 1.2648 2.8405 1.2253 1.3953 1.1521 1.2199 1.2138 1.3212 1.3207 1.5111 1.4937 6.0883 2.1868 3.2780 1.4069 1.4116 1.9852 4.4838 2.8430 1.4277 1.3331 1.3386 2.9716 1.3536 1.3726 2.3332 1.6079 1.4213 1.4101 10.0432 11.2997 10.6228 10.6987 5.1738 5.2007 5.3780 5.5908 5.5160 5.4287 5.4344 5.8713 5.9099 5.9995 6.1048 6.1172 6.1297 6.1745 6.1910 6.2980 6.3856 6.3809 6.4022 6.4580 6.5099 6.5423 6.5373 7.8876</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.0477 0.0505 0.0485 0.4271 0.2203 0.4972 0.7565 0.9112 0.0774 0.2010 1.2101 0.9972 3.5921 2.0789 1.0382 0.0474 0.7965 1.1352 0.4121 3.5445 1.7086 1.6959 2.2216 3.1067 6.7243 6.3245 4.3490 0.0839 117.9739 8.2851 8.0621 22.8894 8.1227 27.0139 0.4133 6.1260 2.3225 2.7186 3.2111 8.5182 8.2616 1.5622 2.8133 50.7174 19.3330 64.5653 11.1473 5.8728 9.8620 1.5061 82.4625 1.6520 2.6348 14.2893 11.0089 2.8265 13.4783 0.1597 0.3357 0.2250 76.8483 33.4596 44.8834 36.4496 28.4734 11.6414 39.9760 33.7882 15.2539 2.1596 62.1195 28.4933 15.1148 10.2328 34.0734 13.7911 26.9353 19.1028 187.2249 7.5885 20.1662 94.1628 255.3585 26.8213 13.5693 6.3960 0.2165 20.8654 6.6194 3.9196 3.1999 2.5822 3.3105 3.9227 11.6875 15.3153 21.8400 12.0180 1.7347 32.8041 43.1056 8.2338 2.5267 254.0398 2.9231 2.9871 112.4542 37.1897 26.6520 13.1205 18.7177 6.3312 17.4109 28.0985 33.9428 172.4480 79.1858 25.2292 23.5698 39.4095 25.6126 13.6250 13.2020 17.6657 27.4497 52.4644 64.7629 42.3406 53.5263 1.6948 15.4017 3.8847 2.3205 15.8274 4.2037 12.0906 1.1578 9.6541</array>
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</module>
