<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241486</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.21523"
                        y3="0.25604"
                        z3="3.80639"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.65843"
                        y3="2.25302"
                        z3="-3.21268"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.78207"
                        y3="1.17181"
                        z3="-1.76138"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.15895"
                        y3="-0.31676"
                        z3="-1.12703"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.14707"
                        y3="-0.07419"
                        z3="-1.82781"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0866"
                        y3="0.8545"
                        z3="-1.25392"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.81015"
                        y3="-1.56719"
                        z3="-1.64488"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.90088"
                        y3="1.06566"
                        z3="-1.19241"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39118"
                        y3="1.00189"
                        z3="0.1542"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.11132"
                        y3="0.79076"
                        z3="-0.14996"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.10082"
                        y3="-2.77152"
                        z3="-1.07166"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.15873"
                        y3="2.21455"
                        z3="-1.92487"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.12933"
                        y3="2.09789"
                        z3="0.68286"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.48422"
                        y3="0.96837"
                        z3="-0.42893"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.72557"
                        y3="0.57173"
                        z3="1.17631"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.16399"
                        y3="-0.13607"
                        z3="0.99668"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.89719"
                        y3="3.31924"
                        z3="-1.41038"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.37128"
                        y3="3.25198"
                        z3="-0.12545"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.47117"
                        y3="0.93765"
                        z3="0.57908"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.62327"
                        y3="2.03428"
                        z3="2.0257"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.12681"
                        y3="-3.00349"
                        z3="0.31256"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.56978"
                        y3="-3.66888"
                        z3="-1.91458"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.70283"
                        y3="0.53531"
                        z3="2.17253"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.64789"
                        y3="-0.16898"
                        z3="2.27883"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.05918"
                        y3="0.71543"
                        z3="1.89986"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.38993"
                        y3="0.9301"
                        z3="2.80384"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.91447"
                        y3="1.13329"
                        z3="0.25286"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.51087"
                        y3="-4.12552"
                        z3="0.84564"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.20461"
                        y3="-4.7922"
                        z3="-1.37544"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.17657"
                        y3="-5.02285"
                        z3="0.00298"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.75552"
                        y3="-1.00697"
                        z3="-1.73924"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.0196"
                        y3="0.11541"
                        z3="-2.92028"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.50073"
                        y3="1.79861"
                        z3="-1.13941"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.58093"
                        y3="0.92086"
                        z3="-2.25081"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.87375"
                        y3="-1.57948"
                        z3="-1.30478"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.84697"
                        y3="-1.61101"
                        z3="-2.7552"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.66609"
                        y3="0.42349"
                        z3="1.41299"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.58322"
                        y3="-0.97414"
                        z3="0.59844"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.07109"
                        y3="4.18955"
                        z3="-2.0357"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.93991"
                        y3="4.07982"
                        z3="0.29947"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.18607"
                        y3="2.88183"
                        z3="2.41365"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.64134"
                        y3="-2.29717"
                        z3="0.96562"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.59856"
                        y3="-3.49636"
                        z3="-2.98801"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.47163"
                        y3="-1.03338"
                        z3="2.91795"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.79096"
                        y3="0.68317"
                        z3="2.70675"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.76013"
                        y3="0.87337"
                        z3="3.82538"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.55085"
                        y3="1.08429"
                        z3="1.14916"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.28552"
                        y3="0.35649"
                        z3="-0.43113"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.09836"
                        y3="2.11743"
                        z3="-0.20178"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.48861"
                        y3="-4.30279"
                        z3="1.9195"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.7230"
                        y3="-5.48792"
                        z3="-2.03265"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.90818"
                        y3="3.08741"
                        z3="-3.67625"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.67117"
                        y3="-5.89701"
                        z3="0.42004"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.75049"
                        y3="1.29724"
                        z3="-1.9077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C26H24ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.7366999999997</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/C26H24ClNO2/c1-18-13-22(27)14-21(26(18)30)16-28(15-19-7-3-2-4-8-19)17-24-23-10-6-5-9-20(23)11-12-25(24)29/h2-14,29-30H,15-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,28,29,26,24,21,22,20,16,18,17,25,15,7,6,5,19,11,13,10,23,9,8,12,14,1,4,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54ClOONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s6;s7;s2s8;s9;s3s10;s10;s9;s12;s13s17;s14;s13;s11;s11;s1s15;s16;s19s23;s20s24;s19;s21;s22;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s20;s21;s22;s24;s25;s26;s27;s27;s27;s28;s29;s2;s30;s3;/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-1530.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=000241486.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">000241486</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="54">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="54">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">23 12 52 14 54 5 6 7 8 31 32 10 33 34 11 35 36 9 12 13 16 14 15 21 22 17 18 20 19 23 37 24 38 18 39 40 25 27 26 41 28 42 29 43 25 26 44 45 46 47 48 49 30 50 30 51 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.7278 1.3821 0.9867 1.3804 0.9874 1.5019 1.4995 1.5019 1.5071 1.1172 1.1161 1.5076 1.117 1.1147 1.5107 1.1167 1.1118 1.4345 1.3867 1.4232 1.434 1.4122 1.3985 1.4038 1.402 1.4249 1.4296 1.4322 1.4111 1.396 1.0957 1.3708 1.0946 1.3712 1.0857 1.0905 1.4013 1.4926 1.3708 1.0888 1.3963 1.0909 1.3984 1.0876 1.3952 1.4263 1.0894 1.0898 1.088 1.1003 1.0995 1.0996 1.3994 1.0886 1.3979 1.0884 1.0875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">12 14 5 5 6 4 4 4 8 8 31 4 4 4 10 10 33 4 4 4 11 11 35 5 5 9 8 8 13 6 6 14 7 7 21 2 2 8 9 9 18 3 3 10 10 10 23 9 9 24 12 12 18 13 13 17 14 14 25 13 13 26 11 11 28 11 11 29 1 1 15 16 16 26 19 19 23 20 20 24 19 19 19 47 47 48 21 21 30 22 22 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">52 54 6 7 7 8 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 9 12 12 13 16 16 14 15 15 21 22 22 8 17 17 18 20 20 10 19 19 23 37 37 24 38 38 18 39 39 17 40 40 25 27 27 26 41 41 28 42 42 29 43 43 15 25 25 26 44 44 23 45 45 24 46 46 47 48 49 48 49 49 30 50 50 30 51 51 29 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">111.6968 111.9242 111.8587 110.5252 110.6646 111.1242 107.5627 112.6347 109.005 109.9581 106.3575 108.9963 109.09 113.3615 108.4918 110.8523 105.8997 109.2261 108.4879 113.0484 108.8369 111.2888 105.7942 122.2166 119.7979 117.9767 119.4541 122.1835 118.3623 120.7196 120.9025 118.3729 119.8154 120.4466 119.7333 116.61 120.1626 123.2274 119.9617 119.5341 120.5041 114.7706 122.8088 122.4206 119.1934 119.5232 121.2812 120.839 118.5464 120.6094 118.6521 119.7699 121.5779 120.7235 118.735 120.5415 118.1079 121.1549 120.7371 120.6161 118.5384 120.8454 120.0517 119.4746 120.4719 119.9674 120.301 119.7316 118.7824 118.6885 122.5292 120.627 120.7085 118.6644 119.3749 120.3411 120.284 120.0211 121.1336 118.8451 112.048 111.6963 111.6788 106.2661 106.2561 108.5828 120.1725 119.8744 119.953 120.2397 119.7936 119.9666 119.8348 120.0547 120.1105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="138">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">52 52 54 54 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 31 31 32 32 4 4 33 33 34 34 4 4 35 35 36 36 5 5 12 12 5 5 9 9 8 8 16 16 8 8 13 13 6 6 15 15 6 6 14 14 7 7 22 22 7 7 21 21 2 2 8 8 9 9 20 20 9 9 18 18 3 3 10 10 10 10 37 37 9 9 38 38 12 12 39 39 14 14 27 27 14 14 14 25 25 25 13 13 41 41 11 11 42 42 11 11 43 43 1 1 15 15 16 16 44 44 21 21 50 50 22 22 51 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 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 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">12 12 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 18 18 18 18 25 25 25 25 27 27 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 25 25 25 25 26 26 26 26 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">8 17 10 19 8 31 32 8 31 32 10 33 34 10 33 34 11 35 36 11 35 36 9 12 9 12 9 12 14 15 14 15 14 15 21 22 21 22 21 22 13 16 13 16 2 17 2 17 18 20 18 20 24 38 24 38 3 19 3 19 23 37 23 37 28 42 28 42 29 43 29 43 18 39 18 39 17 40 17 40 26 41 26 41 25 27 25 27 1 25 1 25 26 44 26 44 13 40 13 40 23 45 23 45 47 48 49 47 48 49 24 46 24 46 30 50 30 50 30 51 30 51 19 45 19 45 20 46 20 46 29 53 29 53 28 53 28 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">178.1505 -1.8683 179.5877 -0.494 -63.9758 176.7848 59.9112 172.231 52.9916 -63.882 158.8388 40.5381 -77.1898 -77.4464 164.2529 46.525 -75.7307 165.7691 48.7587 159.7907 41.2905 -75.7198 -64.4713 116.6346 53.9015 -124.9926 170.1314 -8.7627 132.5913 -48.2337 -108.7329 70.442 7.1482 -173.6768 -64.0786 116.7145 54.2035 -125.0034 170.408 -8.7989 -178.2062 1.7718 0.7072 -179.3148 -1.8836 178.1357 179.1758 -0.8048 -0.2695 179.8038 179.7517 -0.1751 -179.8535 0.9664 0.1248 -179.0553 -1.1419 178.9394 179.6627 -0.2561 -179.2359 1.2964 -0.042 -179.5097 -179.0785 1.3967 0.1341 -179.3908 178.9582 -0.9967 -0.2493 179.7958 -179.5481 0.377 0.4319 -179.6431 -0.1135 179.9471 179.8125 -0.1269 0.08 -179.9929 -179.8463 0.0808 -179.6019 0.2912 0.3103 -179.7966 -179.6948 0.2862 -0.2368 179.7442 0.0234 -179.8258 179.1866 -0.6627 0.0468 179.9851 -179.8768 0.0615 -0.0663 179.9127 -179.9599 0.0191 179.7935 -61.1038 60.7153 -0.3162 118.7866 -119.3943 0.0699 179.9225 -179.8554 -0.0029 0.0586 179.979 179.5787 -0.5009 0.1728 -179.8978 -179.8721 0.0573 179.7505 -0.2285 -0.2306 179.7905 -0.1232 -179.9791 179.7291 -0.1268 -0.136 179.898 179.9436 -0.0224 0.0202 179.9862 -179.9091 0.0569</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">300</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 137204 LenC2= 22995 LenP2D= 69689.</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= 356 RedAO= T EigKep= 3.00D-04 NBF= 356</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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 11 out of a maximum of 300</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="156">0.00144 0.00355 0.00420 0.00688 0.00832 0.00851 0.00960 0.01436 0.01516 0.01529 0.01555 0.01695 0.01708 0.01778 0.01841 0.01891 0.01926 0.01938 0.01941 0.01963 0.01975 0.02000 0.02037 0.02063 0.02065 0.02070 0.02079 0.02088 0.02102 0.02103 0.02106 0.02110 0.02113 0.02114 0.02117 0.02123 0.02138 0.02148 0.02164 0.02182 0.02223 0.02295 0.02536 0.05031 0.05136 0.05572 0.06323 0.06427 0.06669 0.07033 0.07280 0.09810 0.09923 0.10166 0.13277 0.13350 0.13531 0.14853 0.15805 0.15887 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16009 0.16044 0.16095 0.16419 0.18493 0.19206 0.20932 0.21982 0.22002 0.22004 0.22370 0.22689 0.22868 0.23189 0.23491 0.23574 0.24057 0.24342 0.24404 0.24733 0.24824 0.24984 0.25006 0.25042 0.25081 0.25545 0.26628 0.27457 0.29351 0.31103 0.31651 0.31895 0.31900 0.31926 0.31971 0.32012 0.32179 0.32421 0.32915 0.33214 0.33411 0.33663 0.33729 0.33816 0.34190 0.34701 0.34765 0.34823 0.34886 0.34895 0.34954 0.34982 0.35014 0.35066 0.35095 0.35185 0.35325 0.36237 0.37248 0.38623 0.39723 0.39945 0.40635 0.41127 0.41235 0.41642 0.41681 0.41869 0.42403 0.43953 0.45282 0.45419 0.45857 0.45868 0.46001 0.46733 0.46943 0.47924 0.48814 0.48854 0.49485 0.49963 0.50074 0.51471 0.52967</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.59431502D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00157616 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="290">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</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">0.000043 0.000009 0.007279 0.001576</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">-9.600164e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 28 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">23 12 52 14 54 5 6 7 8 31 32 10 33 34 11 35 36 9 12 13 16 14 15 21 22 17 18 20 19 23 37 24 38 18 39 40 25 27 26 41 28 42 29 43 25 26 44 45 46 47 48 49 30 50 30 51 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="57">1.8319 1.4134 0.9887 1.4132 0.9891 1.4959 1.4866 1.4908 1.5204 1.1066 1.1128 1.5244 1.1061 1.1127 1.5237 1.1065 1.119 1.4444 1.4045 1.4513 1.4368 1.4177 1.4151 1.4197 1.4164 1.4315 1.4324 1.4338 1.4241 1.4026 1.0937 1.3969 1.0928 1.392 1.0982 1.0961 1.4147 1.5191 1.3957 1.0969 1.4115 1.0963 1.4151 1.0974 1.407 1.4308 1.0958 1.0943 1.0954 1.1021 1.1095 1.109 1.4161 1.0961 1.4131 1.096 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">12 14 5 5 6 4 4 4 8 8 31 4 4 4 10 10 33 4 4 4 11 11 35 5 5 9 8 8 13 6 6 14 7 7 21 2 2 8 9 9 18 3 3 10 10 10 23 9 9 24 12 12 18 13 13 17 14 14 25 13 13 26 11 11 28 11 11 29 1 1 15 16 16 26 19 19 23 20 20 24 19 19 19 47 47 48 21 21 30 22 22 30 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">52 54 6 7 7 8 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 9 12 12 13 16 16 14 15 15 21 22 22 8 17 17 18 20 20 10 19 19 23 37 37 24 38 38 18 39 39 17 40 40 25 27 27 26 41 41 28 42 42 29 43 43 15 25 25 26 44 44 23 45 45 24 46 46 47 48 49 48 49 49 30 50 50 30 51 51 29 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="95">110.4687 110.7101 113.3506 111.5144 111.5378 113.4549 106.5204 111.1474 109.3973 108.9336 107.1698 111.8145 107.4491 112.5827 108.9217 109.4707 106.3782 113.1374 106.5981 111.1487 109.208 109.5587 106.9493 121.6062 120.189 118.1778 120.0574 121.9087 118.0334 121.5294 120.0234 118.424 120.0919 121.1778 118.7203 117.8537 120.001 122.1448 119.1288 119.7155 121.1545 116.6657 121.2636 122.0707 119.5991 118.2366 122.1629 120.9473 119.0288 120.0176 119.8647 119.7183 120.417 120.6262 119.1804 120.1933 118.3745 120.5696 121.0559 120.8105 118.7109 120.4785 120.6879 119.0679 120.2438 120.8012 119.3308 119.868 119.1122 118.7855 122.1021 120.814 119.692 119.4936 119.4265 120.0583 120.5153 119.6787 120.455 119.8662 110.6724 112.2484 112.1297 106.7282 106.892 107.8696 120.1573 119.8681 119.9736 120.0269 119.9332 120.0398 119.6061 120.1956 120.1982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">52 52 54 54 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 31 31 32 32 4 4 33 33 34 34 4 4 35 35 36 36 5 5 12 12 5 5 9 9 8 8 16 16 8 8 13 13 6 6 15 15 6 6 14 14 7 7 22 22 7 7 21 21 2 2 8 8 9 9 20 20 9 9 18 18 3 3 10 10 10 10 37 37 9 9 38 38 12 12 39 39 14 14 27 27 14 14 14 25 25 25 13 13 41 41 11 11 42 42 11 11 43 43 1 1 15 15 16 16 44 44 21 21 50 50 22 22 51</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 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 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">12 12 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 23 23 23 23 24 24 24 24 18 18 18 18 25 25 25 25 27 27 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 25 25 25 25 26 26 26 26 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">8 17 10 19 8 31 32 8 31 32 10 33 34 10 33 34 11 35 36 11 35 36 9 12 9 12 9 12 14 15 14 15 14 15 21 22 21 22 21 22 13 16 13 16 2 17 2 17 18 20 18 20 24 38 24 38 3 19 3 19 23 37 23 37 28 42 28 42 29 43 29 43 18 39 18 39 17 40 17 40 26 41 26 41 25 27 25 27 1 25 1 25 26 44 26 44 13 40 13 40 23 45 23 45 47 48 49 47 48 49 24 46 24 46 30 50 30 50 30 51 30 51 19 45 19 45 20 46 20 46 29 53 29 53 28 53 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-179.8016 -0.0485 -176.8025 3.2864 -61.8771 177.7047 61.289 171.2534 50.8353 -65.5804 156.8478 37.3792 -79.4192 -76.295 164.2363 47.4379 -70.7435 169.2101 53.0119 161.4062 41.3598 -74.8385 -68.8569 113.0667 49.9194 -128.157 166.7692 -11.3072 144.6622 -37.121 -96.7407 81.4762 19.1949 -162.5882 -63.8014 117.3617 54.7422 -124.0948 171.5749 -7.262 -178.1253 1.6176 -0.0115 179.7315 -2.2586 177.994 179.5999 -0.1476 0.1261 179.7303 -179.6267 -0.0225 -179.5482 1.3609 0.1998 -178.8912 -1.0093 178.901 -179.2538 0.6566 -178.8562 1.5676 -0.5844 179.8394 -178.9608 0.8303 -0.0955 179.6956 179.0146 -0.9755 0.1621 -179.828 -179.5507 0.3828 0.1914 -179.875 -0.0852 179.855 -179.6835 0.2567 -0.0707 179.9804 179.5253 -0.4236 179.5772 -0.393 -0.329 179.7008 -179.6202 0.2063 -0.0613 179.7653 -0.2858 179.9477 178.7962 -0.9702 -0.0691 179.9913 179.9978 0.0582 -0.0688 179.9226 179.9012 -0.1074 -180.0031 -60.8767 60.7415 0.0275 119.1539 -119.2279 -0.0091 179.8907 179.939 -0.1612 -0.0407 179.6196 -179.8294 -0.169 -0.0925 179.8372 179.8975 -0.1727 179.9555 -0.0359 0.1284 -179.863 0.1882 -179.7123 179.9551 0.0546 0.112 -179.9883 -179.5479 0.3518 -0.0461 -179.9458 -179.9757</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.215228"
                                 y3="0.256042"
                                 z3="3.806388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.65843"
                                 y3="2.253023"
                                 z3="-3.212678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.782068"
                                 y3="1.17181"
                                 z3="-1.76138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.158949"
                                 y3="-0.316763"
                                 z3="-1.127025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.147066"
                                 y3="-0.074188"
                                 z3="-1.827809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.086596"
                                 y3="0.854496"
                                 z3="-1.253918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.810153"
                                 y3="-1.56719"
                                 z3="-1.644883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.900878"
                                 y3="1.065656"
                                 z3="-1.192409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.391178"
                                 y3="1.001888"
                                 z3="0.154199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.111324"
                                 y3="0.790761"
                                 z3="-0.149962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.100817"
                                 y3="-2.771521"
                                 z3="-1.07166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.158731"
                                 y3="2.214553"
                                 z3="-1.924872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.129327"
                                 y3="2.09789"
                                 z3="0.682858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.48422"
                                 y3="0.968372"
                                 z3="-0.428928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.725569"
                                 y3="0.571725"
                                 z3="1.176306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.163992"
                                 y3="-0.136069"
                                 z3="0.996678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.897193"
                                 y3="3.319244"
                                 z3="-1.410375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.371281"
                                 y3="3.251978"
                                 z3="-0.125453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.471171"
                                 y3="0.937652"
                                 z3="0.579084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.623273"
                                 y3="2.034282"
                                 z3="2.025701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.126807"
                                 y3="-3.003487"
                                 z3="0.31256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.569784"
                                 y3="-3.66888"
                                 z3="-1.914582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.702833"
                                 y3="0.535311"
                                 z3="2.172529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.647889"
                                 y3="-0.168975"
                                 z3="2.278827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.059179"
                                 y3="0.71543"
                                 z3="1.899857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.389925"
                                 y3="0.930104"
                                 z3="2.803837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.914469"
                                 y3="1.133288"
                                 z3="0.252859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.510867"
                                 y3="-4.125519"
                                 z3="0.845635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.204609"
                                 y3="-4.792196"
                                 z3="-1.375442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.176569"
                                 y3="-5.022852"
                                 z3="0.002976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.755515"
                                 y3="-1.006972"
                                 z3="-1.739236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.019603"
                                 y3="0.115407"
                                 z3="-2.920283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.50073"
                                 y3="1.79861"
                                 z3="-1.139407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.580929"
                                 y3="0.920864"
                                 z3="-2.250813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.873752"
                                 y3="-1.579479"
                                 z3="-1.304778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.846967"
                                 y3="-1.611013"
                                 z3="-2.755203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.666087"
                                 y3="0.423485"
                                 z3="1.412987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.583218"
                                 y3="-0.974135"
                                 z3="0.598439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.07109"
                                 y3="4.189554"
                                 z3="-2.035695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.93991"
                                 y3="4.079818"
                                 z3="0.299468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.18607"
                                 y3="2.881826"
                                 z3="2.413645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.641342"
                                 y3="-2.29717"
                                 z3="0.965617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.598558"
                                 y3="-3.496359"
                                 z3="-2.988006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.471633"
                                 y3="-1.03338"
                                 z3="2.917948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.790964"
                                 y3="0.683169"
                                 z3="2.706749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.760133"
                                 y3="0.873365"
                                 z3="3.825375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.550847"
                                 y3="1.084293"
                                 z3="1.149156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.285518"
                                 y3="0.356489"
                                 z3="-0.431131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.098363"
                                 y3="2.117432"
                                 z3="-0.201784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.488607"
                                 y3="-4.302786"
                                 z3="1.919499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.7230"
                                 y3="-5.487919"
                                 z3="-2.032651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.908179"
                                 y3="3.087413"
                                 z3="-3.676248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.671169"
                                 y3="-5.897013"
                                 z3="0.420039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.750492"
                                 y3="1.297235"
                                 z3="-1.907704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a54" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C26H24ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.7366999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H24ClNO2/c1-18-13-22(27)14-21(26(18)30)16-28(15-19-7-3-2-4-8-19)17-24-23-10-6-5-9-20(23)11-12-25(24)29/h2-14,29-30H,15-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,28,29,26,24,21,22,20,16,18,17,25,15,7,6,5,19,11,13,10,23,9,8,12,14,1,4,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54ClOONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s6;s7;s2s8;s9;s3s10;s10;s9;s12;s13s17;s14;s13;s11;s11;s1s15;s16;s19s23;s20s24;s19;s21;s22;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s20;s21;s22;s24;s25;s26;s27;s27;s27;s28;s29;s2;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1497963 0.1159241 0.1020031</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="105">-9.95959 -9.94195 -9.91728 -9.91314 -9.91000 -9.90935 -9.90735 -9.90703 -9.90570 -9.90552 -9.90512 -9.90481 -9.90381 -9.90116 -9.90091 -9.89644 -9.89558 -9.89495 -9.89459 -9.89394 -9.89378 -9.89163 -9.89128 -9.89054 -9.88484 -9.17229 -6.99748 -6.98416 -6.98373 -0.98316 -0.98147 -0.83363 -0.81567 -0.79384 -0.77505 -0.76507 -0.74481 -0.72121 -0.70992 -0.68722 -0.67098 -0.66769 -0.66594 -0.65716 -0.63554 -0.62091 -0.61534 -0.57178 -0.56459 -0.55551 -0.54632 -0.54096 -0.52352 -0.52012 -0.50067 -0.49793 -0.49243 -0.45991 -0.45424 -0.45048 -0.44698 -0.42615 -0.41718 -0.41692 -0.40841 -0.40438 -0.39908 -0.39173 -0.39006 -0.38327 -0.38144 -0.37249 -0.37183 -0.36804 -0.36416 -0.36038 -0.35611 -0.35458 -0.35123 -0.34143 -0.34036 -0.33028 -0.32894 -0.32664 -0.32456 -0.31904 -0.31669 -0.30664 -0.30330 -0.29590 -0.29273 -0.29119 -0.28449 -0.27794 -0.26999 -0.25872 -0.25751 -0.24160 -0.22134 -0.22095 -0.21234 -0.20780 -0.18471 -0.17925 -0.16118</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.06095 -0.03802 -0.02961 -0.02662 -0.02568 -0.01988 0.00021 0.02472 0.03054 0.03701 0.06162 0.08831 0.09412 0.09862 0.10157 0.10452 0.11205 0.11424 0.11803 0.12099 0.12786 0.12945 0.13496 0.13716 0.14155 0.14268 0.14407 0.14779 0.15124 0.15250 0.15622 0.15769 0.16395 0.17215 0.17302 0.17481 0.18024 0.18381 0.18542 0.19555 0.19886 0.20042 0.20864 0.21081 0.21562 0.23095 0.23433 0.23575 0.24280 0.24498 0.24943 0.25414 0.26005 0.26158 0.26642 0.26780 0.27791 0.27968 0.28704 0.28924 0.29839 0.30061 0.30704 0.30844 0.31182 0.31763 0.32269 0.32523 0.33714 0.33858 0.34244 0.34767 0.35122 0.35825 0.36046 0.36107 0.36371 0.36726 0.37332 0.37514 0.37650 0.38176 0.38224 0.38808 0.38937 0.39407 0.39856 0.40439 0.40564 0.40732 0.40893 0.41377 0.41530 0.41989 0.42577 0.42885 0.43281 0.43727 0.44189 0.44436 0.45148 0.45409 0.45651 0.46024 0.46518 0.47443 0.48034 0.48227 0.48981 0.49234 0.50001 0.50355 0.51543 0.51845 0.53224 0.53749 0.54468 0.55264 0.55637 0.56507 0.56890 0.57946 0.59497 0.59839 0.60413 0.60620 0.61062 0.62428 0.63900 0.64035 0.65167 0.65283 0.66229 0.67290 0.67760 0.68590 0.68814 0.69740 0.70670 0.71343 0.72321 0.73158 0.73359 0.74461 0.74845 0.75134 0.75713 0.78214 0.78281 0.80550 0.80992 0.82516 0.83459 0.84255 0.85932 0.86235 0.86862 0.88648 0.89891 0.91675 0.91801 0.92531 0.93843 0.94262 0.95519 0.95818 0.96829 0.97544 0.99109 0.99737 1.00257 1.01114 1.02652 1.02793 1.03975 1.05833 1.07442 1.07528 1.09116 1.10751 1.11576 1.12139 1.13709 1.14289 1.14719 1.15516 1.17049 1.17630 1.18138 1.19967 1.20686 1.20943 1.24994 1.25433 1.27131 1.28377 1.29819 1.30369 1.32619 1.35446 1.36595 1.37738 1.39789 1.43258 1.46252 1.50437 1.51939 1.52445 1.58061 1.64324 1.74311 1.76667 5.88849 5.92199 5.92820 8.88804 22.30434 22.32774 22.34286 22.49000 22.53618 22.54943 22.57011 22.58295 22.59216 22.59995 22.62290 22.63205 22.63905 22.66593 22.68301 22.69163 22.70126 22.71302 22.72176 22.72985 22.73971 22.75574 22.80857 22.81312 22.83016 22.84169 31.55222 41.52562 41.53410 217.80640</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8417 2.2061 -2.9112</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0907</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-156.5711 -166.8815 -174.5769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7347 -4.5755 -9.3953</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.4387 -0.8717 -8.5670 -0.7347 -4.5755 -9.3953</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">148.8250 29.8140 -100.4738 -91.6033 66.1829 -33.3398 -54.2687 9.7931 -59.2395 6.6085</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6999.5524 -5149.7567 -3664.8521 222.5123 -438.1879 95.5201 -308.7165 -377.4614 -246.5692 -2045.5356 -1793.6923 -1331.2490 -65.0191 -34.2942 -32.4049</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="2.424012"
                                 y3="-0.183535"
                                 z3="3.828767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.546441"
                                 y3="2.261226"
                                 z3="-3.242439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.839657"
                                 y3="1.49531"
                                 z3="-1.784089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.175857"
                                 y3="-0.383497"
                                 z3="-1.116311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.148437"
                                 y3="-0.116031"
                                 z3="-1.758449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.141868"
                                 y3="0.735948"
                                 z3="-1.269688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.757315"
                                 y3="-1.675584"
                                 z3="-1.580005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.878499"
                                 y3="1.07828"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
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                                 y3="1.047717"
                                 z3="0.175553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.214963"
                                 y3="0.710487"
                                 z3="-0.187263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="0.014114"
                                 y3="-2.893063"
                                 z3="-1.044346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.082015"
                                 y3="2.235341"
                                 z3="-1.934728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.14176"
                                 y3="2.192194"
                                 z3="0.693968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.550353"
                                 y3="1.102225"
                                 z3="-0.457828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.880331"
                                 y3="0.325033"
                                 z3="1.132618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.259073"
                                 y3="-0.096606"
                                 z3="1.030237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.800133"
                                 y3="3.36745"
                                 z3="-1.432801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.318355"
                                 y3="3.342536"
                                 z3="-0.14106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.55658"
                                 y3="1.104792"
                                 z3="0.549978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.676471"
                                 y3="2.151716"
                                 z3="2.023701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.013059"
                                 y3="-3.153386"
                                 z3="0.351019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.638707"
                                 y3="-3.79664"
                                 z3="-1.918116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.869495"
                                 y3="0.327923"
                                 z3="2.127044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.794625"
                                 y3="-0.10808"
                                 z3="2.320391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.19742"
                                 y3="0.708283"
                                 z3="1.859662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.508598"
                                 y3="1.02329"
                                 z3="2.827652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.978829"
                                 y3="1.524733"
                                 z3="0.220629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.679242"
                                 y3="-4.289369"
                                 z3="0.859059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.30909"
                                 y3="-4.936108"
                                 z3="-1.41349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.331445"
                                 y3="-5.185191"
                                 z3="-0.022679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.758065"
                                 y3="-1.02822"
                                 z3="-1.614174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.039302"
                                 y3="0.036048"
                                 z3="-2.855383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.571412"
                                 y3="1.679971"
                                 z3="-1.187077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.625864"
                                 y3="0.748462"
                                 z3="-2.271571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.802887"
                                 y3="-1.699365"
                                 z3="-1.218817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.797005"
                                 y3="-1.72258"
                                 z3="-2.697357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.848665"
                                 y3="0.025963"
                                 z3="1.338507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.699162"
                                 y3="-0.960247"
                                 z3="0.66304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.937585"
                                 y3="4.251209"
                                 z3="-2.070076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.868961"
                                 y3="4.20643"
                                 z3="0.248763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.222406"
                                 y3="3.025955"
                                 z3="2.398948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.494699"
                                 y3="-2.460429"
                                 z3="1.032116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.621549"
                                 y3="-3.606627"
                                 z3="-2.998837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.663968"
                                 y3="-0.992208"
                                 z3="2.954499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.949005"
                                 y3="0.698768"
                                 z3="2.654969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.918043"
                                 y3="0.999332"
                                 z3="3.843409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.618969"
                                 y3="1.466127"
                                 z3="1.115794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.442614"
                                 y3="0.871552"
                                 z3="-0.546934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.031576"
                                 y3="2.570285"
                                 z3="-0.14536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.686476"
                                 y3="-4.480726"
                                 z3="1.938315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.811883"
                                 y3="-5.624556"
                                 z3="-2.10234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.749994"
                                 y3="3.122951"
                                 z3="-3.682441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.849043"
                                 y3="-6.067293"
                                 z3="0.371114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.801858"
                                 y3="1.700401"
                                 z3="-1.88613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a54" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C26H24ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.7366999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H24ClNO2/c1-18-13-22(27)14-21(26(18)30)16-28(15-19-7-3-2-4-8-19)17-24-23-10-6-5-9-20(23)11-12-25(24)29/h2-14,29-30H,15-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,28,29,26,24,21,22,20,16,18,17,25,15,7,6,5,19,11,13,10,23,9,8,12,14,1,4,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54ClOONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s6;s7;s2s8;s9;s3s10;s10;s9;s12;s13s17;s14;s13;s11;s11;s1s15;s16;s19s23;s20s24;s19;s21;s22;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s20;s21;s22;s24;s25;s26;s27;s27;s27;s28;s29;s2;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1426711 0.1123573 0.0967446</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= 339 339 340 340 340 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 137204 LenC2= 22791 LenP2D= 68656.</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= 356 RedAO= T EigKep= 3.14D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 342 344 344 344 344 MxSgAt= 54 MxSgA2= 54.</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">-1668.24998129521</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.40033897465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150357679436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.67360531838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273266343730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.67650971988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002904401504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71418650032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037676780441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71655951372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002373013400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71674739045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000187876725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71678315488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035764439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71667045326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000112701628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71669198435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021531092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71668730662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004677730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71669291451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005607892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71669306751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71669307161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71669307196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71669307198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.71669307204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-1668.71669307</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">1.662494647399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.898465751239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.571892685778e+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=      403138 IEndB=      403138 NGot=   939524096 MDV=   939264691</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264691 LenY=   939137514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.24564943e-01 8.67949764e-01 -1.14536232e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="54">17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">-0.013474998 -0.007707800 0.045665062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007219692 0.003420043 -0.022843368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011974454 0.004834108 -0.022272380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004842483 0.003766079 -0.015771722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001862868 -0.009400561 0.001191089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007188328 0.003675823 -0.000582033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005356506 0.004117562 0.010176637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000799681 -0.005373624 0.004272788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006088294 -0.009555225 -0.004521322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005634514 0.002418490 -0.004497861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006912770 0.005134773 -0.010192315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004709210 0.005052046 0.002583453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008051740 0.012012916 0.008142156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009747156 -0.001696907 0.009762805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007208786 -0.000766809 0.001432864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009125381 -0.005744835 -0.019188491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005170687 -0.004030391 -0.007952912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006432292 0.000910902 0.014464776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001622422 -0.000717432 0.002605436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002506799 0.012920073 -0.010134763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003313221 0.004447603 0.004846753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000037280 -0.000228862 -0.003005825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004424118 0.003759372 -0.023226202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005922541 -0.001678629 0.016255130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002606454 0.000370308 0.000636907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001552172 -0.012583849 0.012137777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009973208 0.001039025 -0.000658025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000643011 -0.000637614 0.010349133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005841671 -0.007745719 -0.006118812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004694732 -0.008264228 0.003006019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004712586 0.003605500 0.001076307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001730205 0.000189842 0.003564795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000210697 -0.007445104 -0.000338310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001607282 -0.002327865 0.002623863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006174505 0.003514751 -0.000055467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002794951 0.001508611 -0.002897417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001194299 -0.000090347 -0.000700991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000827075 0.001426999 0.000873014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001499776 0.006773800 -0.004291141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002045366 0.002877396 0.001570246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002836586 0.004154994 0.001972797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001966453 0.002386334 0.001313598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000781203 0.001914580 -0.005995350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001201296 -0.004044430 0.001588528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002267841 -0.000082617 0.002110558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002154156 0.000848642 0.004834226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000754756 -0.000360855 0.001868226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003421920 -0.003110167 -0.004937893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002464763 0.004889981 -0.003938293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000219596 -0.001018324 0.005078140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002776549 -0.003589964 -0.002915090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027309 0.001002412 -0.000512688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002676284 -0.004679957 0.002099490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001138097 -0.000090848 -0.000553906</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045665062</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007288849</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">-1668.73190930186</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73192664394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017342083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73192649986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000144089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73192675307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73192676008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73192676288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73192676294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73192676301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</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">-1668.73192676</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">1.661258960600e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.795936324380e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.521215525839e+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=      403138 IEndB=      403138 NGot=   939524096 MDV=   939264691</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264691 LenY=   939137514</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="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
                     <array dataType="xsd:string" dictRef="x:label" size="356">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="356">-100.689893 -18.795640 -18.794973 -13.987853 -9.967404 -9.966240 -9.953166 -9.925997 -9.917030 -9.914739 -9.914244 -9.913381 -9.913365 -9.913201 -9.913169 -9.912733 -9.910695 -9.910419 -9.908942 -9.908104 -9.903828 -9.902259 -9.901684 -9.901185 -9.900453 -9.900451 -9.898702 -9.898231 -9.897177 -9.891881 -9.168902 -6.994578 -6.980929 -6.980725 -0.972670 -0.971744 -0.837373 -0.799472 -0.789946 -0.770074 -0.754226 -0.741239 -0.719068 -0.708876 -0.686778 -0.669144 -0.668558 -0.665832 -0.656037 -0.636161 -0.622874 -0.617319 -0.570813 -0.562560 -0.555468 -0.544173 -0.540596 -0.525432 -0.521173 -0.500127 -0.496169 -0.491542 -0.459193 -0.453433 -0.449420 -0.445249 -0.424847 -0.418345 -0.417192 -0.409319 -0.404277 -0.396743 -0.391491 -0.391270 -0.385060 -0.382308 -0.372665 -0.370960 -0.367278 -0.362753 -0.360674 -0.355669 -0.354133 -0.352058 -0.341400 -0.339777 -0.332690 -0.329732 -0.322511 -0.322056 -0.317969 -0.316608 -0.309685 -0.307361 -0.298843 -0.295587 -0.292666 -0.289043 -0.281130 -0.268918 -0.257815 -0.256987 -0.243116 -0.223179 -0.221390 -0.214384 -0.208543 -0.191096 -0.181897 -0.161408 -0.067221 -0.042612 -0.035349 -0.032845 -0.031738 -0.027092 -0.006107 -0.003256 0.023090 0.028866 0.053514 0.083467 0.087769 0.091347 0.094816 0.098903 0.105961 0.107612 0.112712 0.118218 0.124623 0.127621 0.131931 0.132605 0.136571 0.138998 0.141646 0.144707 0.145883 0.150514 0.150869 0.153686 0.158314 0.166450 0.167815 0.173245 0.174973 0.179374 0.184765 0.188411 0.194459 0.198582 0.205188 0.206674 0.214124 0.222939 0.229850 0.232668 0.237828 0.241096 0.244678 0.248635 0.251327 0.252778 0.257648 0.264402 0.274275 0.274720 0.277938 0.285036 0.295897 0.299211 0.303072 0.303806 0.306754 0.313507 0.314912 0.320023 0.329303 0.335248 0.339528 0.342948 0.346868 0.352689 0.353902 0.354731 0.358524 0.359703 0.365892 0.369584 0.371123 0.374288 0.376231 0.380691 0.383738 0.390266 0.395956 0.397340 0.398675 0.401168 0.402101 0.405986 0.410826 0.414648 0.416018 0.420757 0.422287 0.427109 0.430845 0.434829 0.440234 0.440667 0.447357 0.450506 0.457363 0.463793 0.469109 0.471649 0.478317 0.484820 0.489501 0.496181 0.500227 0.506262 0.521642 0.526392 0.535886 0.540685 0.543556 0.551041 0.561624 0.573250 0.581412 0.584185 0.591124 0.597461 0.602745 0.617235 0.620505 0.626621 0.630935 0.634856 0.646281 0.661601 0.664674 0.678018 0.681145 0.688459 0.701794 0.706328 0.707259 0.717960 0.721965 0.730787 0.739477 0.741413 0.762765 0.773108 0.780720 0.791462 0.805515 0.823447 0.827099 0.835268 0.848517 0.858859 0.862246 0.880379 0.893707 0.907702 0.916281 0.917777 0.930694 0.939110 0.953547 0.959001 0.960765 0.970793 0.982193 0.991902 0.996150 1.003023 1.012647 1.022012 1.033150 1.045515 1.057994 1.066338 1.085903 1.094359 1.102282 1.116390 1.124288 1.132011 1.142760 1.153565 1.165332 1.174015 1.179176 1.190319 1.196924 1.202739 1.240500 1.247484 1.264225 1.267968 1.285080 1.293288 1.324236 1.340934 1.354189 1.371400 1.387456 1.422003 1.432184 1.483682 1.506055 1.512877 1.573771 1.646168 1.720302 1.753390 5.889713 5.924778 5.925124 8.836992 22.297415 22.319207 22.338420 22.485135 22.527194 22.543813 22.561923 22.578940 22.585262 22.594134 22.612890 22.622649 22.629243 22.654366 22.674434 22.678707 22.688108 22.697868 22.702284 22.715543 22.727504 22.744093 22.786422 22.790615 22.808708 22.818326 31.556793 41.518165 41.527088 217.740405</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="356">137.016902 29.116917 29.116891 22.049207 15.955670 15.955150 15.955847 15.955185 15.956738 15.954130 15.956322 15.956487 15.956052 15.954062 15.954162 15.953409 15.953154 15.954255 15.953462 15.955103 15.952739 15.955908 15.956114 15.955933 15.954199 15.954988 15.955724 15.955411 15.954344 15.953053 21.398130 20.479231 20.497516 20.497425 2.567064 2.572562 1.694145 1.833422 1.519854 1.505201 2.341633 1.566408 1.522318 1.572298 1.619595 1.905306 1.615473 1.733635 1.676582 1.627178 1.575610 1.579659 1.535408 1.620689 1.532293 1.765435 1.428295 1.601401 1.443419 1.477966 1.621081 1.491616 1.139217 1.164567 1.278139 1.312395 1.329311 1.379544 1.360062 1.306602 1.489648 1.022646 1.326079 1.284582 1.330139 1.361791 1.315764 1.493927 1.197869 1.196512 1.307660 1.351146 1.320147 1.323453 1.379968 1.606214 1.465590 1.538734 1.356959 1.283591 1.558545 1.597266 1.329038 1.791402 1.663298 1.667366 1.425040 1.487769 1.521980 1.289953 2.051501 2.368901 1.228228 1.189750 1.137022 1.222608 1.337691 1.814950 1.468312 1.711241 1.427934 1.424120 1.403096 1.535370 1.436984 1.684860 2.116800 1.996238 1.483080 1.483315 1.706236 1.384737 1.474475 1.566632 1.518170 1.197812 1.548134 1.309427 1.249180 1.382185 1.234932 1.241401 1.246929 1.240414 1.362962 1.191419 1.407456 1.445932 1.272520 1.393851 1.234899 1.513763 1.349340 1.067512 1.505332 1.419108 1.585381 1.510302 1.369194 1.532788 1.453406 1.336221 1.531007 1.370417 1.470002 1.601759 1.275313 1.293601 1.323238 1.357947 1.212061 1.400506 1.321650 1.398286 1.265459 1.234458 1.410643 1.423000 1.488789 1.433433 1.419515 1.386196 1.521876 1.513633 1.461660 1.591227 1.849553 1.556432 1.679757 1.605089 1.970169 1.574984 1.663077 1.705768 1.768820 1.652065 1.907813 1.986933 1.989131 1.818535 1.448101 2.004439 1.913972 1.933765 1.738173 1.691352 1.733548 1.910276 1.732626 2.015725 1.948021 2.006381 1.987731 1.941682 1.815845 2.161456 1.947013 1.598063 2.290213 1.826508 2.308729 2.326810 2.068958 1.806029 1.833470 2.003721 2.071871 1.853545 1.974374 1.819808 1.783839 2.015317 2.035342 2.095124 2.090335 1.854116 2.118113 2.315369 2.098001 2.219087 2.296207 1.897655 2.240727 2.387514 1.933380 2.585363 2.068049 2.495817 2.594471 2.423318 2.829841 2.699269 2.787014 2.586905 2.925859 2.021805 2.457788 2.583286 2.941155 2.868935 2.374241 2.627817 2.605842 2.694800 2.675779 2.591415 2.463041 2.331540 1.918936 2.504296 2.338633 2.442786 2.570166 2.393587 2.547806 2.915625 2.638020 2.846637 2.739052 2.751865 2.938681 2.771310 2.886970 2.914932 2.930821 2.911081 2.890780 2.906067 2.952391 2.951190 2.923403 2.903124 2.801301 2.856869 2.927760 2.597686 2.833429 3.000823 2.854703 2.910196 2.727046 2.841583 2.811986 2.762356 3.047346 2.809405 2.880533 2.933510 2.837117 2.747749 2.921444 2.756570 3.027539 2.833125 3.056775 2.890766 2.701412 2.790900 2.870802 3.019584 3.083169 2.803237 2.897615 2.932509 2.979465 2.955168 3.026918 2.953922 3.293888 3.506846 5.051312 5.087455 16.519539 16.569194 16.526830 34.866928 57.407468 57.407712 57.407190 57.406622 57.408959 57.409725 57.406079 57.404007 57.408792 57.400702 57.404105 57.400125 57.400898 57.396909 57.400558 57.400390 57.397575 57.399797 57.390506 57.400517 57.400606 57.396103 57.391109 57.384736 57.381811 57.387087 80.072117 105.845556 105.844526 561.939986</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.661258960600D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12885.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-15T22:24:47.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="356">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356</array>
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                            delimiter="|"
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                            size="356">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  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|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="356">0.74380 1.22406 0.97423 1.00997 1.08455 0.92491 1.80185 1.80195 1.78540 0.22709 0.22775 0.22822 0.91544 0.90953 0.70839 0.92477 0.96232 0.57949 1.13225 0.85948 0.94418 0.89201 1.27042 1.15466 1.04937 0.49435 0.35936 0.28284 1.13225 0.85949 0.94487 0.88937 1.08697 1.30539 1.08285 0.28806 0.51871 0.31655 1.15956 0.83068 0.84040 0.79215 0.89455 0.88759 1.18207 0.07374 0.07560 0.41126 1.17427 0.81406 0.72223 0.72302 0.81779 0.91921 0.91661 0.07399 0.15111 0.23380 1.17426 0.81408 0.72388 0.71708 0.87331 0.85557 0.92653 0.10249 0.12861 0.18887 1.17430 0.81406 0.72696 0.71651 0.90876 0.81803 0.91973 0.17628 0.04554 0.23124 1.17426 0.81378 0.74788 0.38073 0.83894 0.88450 0.90333 0.15881 -0.02889 -0.10745 1.17432 0.81366 0.75217 0.48057 0.81229 0.90093 0.90718 0.10998 -0.09200 -0.04192 1.17433 0.81384 0.75520 0.37692 0.90203 0.79063 0.91977 -0.20955 0.23548 -0.14977 1.17438 0.81390 0.75902 0.36984 0.80273 0.87144 0.92152 0.10628 -0.06003 -0.25860 1.17439 0.81380 0.77023 0.35833 0.83495 0.95130 0.76969 0.14802 0.01464 0.04209 1.17429 0.81378 0.75263 0.43494 0.82480 0.89609 0.91052 0.05004 -0.20558 -0.07910 1.17436 0.81377 0.76389 0.38970 0.95862 0.83524 0.76990 0.14470 0.20370 0.06529 1.17432 0.81384 0.74898 0.54725 0.95198 0.77830 0.90827 0.18092 0.20813 -0.01103 1.17433 0.81381 0.75381 0.55934 0.81549 0.90694 0.91258 0.20452 0.17910 0.03842 1.17428 0.81406 0.74346 0.53622 0.83600 0.89366 0.92717 0.21459 0.13993 0.16325 1.17436 0.81395 0.75294 0.55277 0.81011 0.90390 0.91248 0.22593 0.14011 0.17147 1.17428 0.81399 0.74828 0.35149 0.89435 0.81463 0.91616 -0.11809 0.22836 -0.22189 1.17435 0.81396 0.75256 0.54285 0.81152 0.91743 0.90183 0.23164 0.20129 0.10519 1.17435 0.81395 0.75328 0.54420 0.81182 0.89140 0.92754 0.21891 0.13492 0.10962 1.17436 0.81402 0.75243 0.53894 0.81043 0.88137 0.93828 0.20548 0.12049 0.22716 1.17433 0.81392 0.74597 0.63843 0.95182 0.85476 0.80346 0.01298 0.25650 -0.06278 1.17437 0.81405 0.75343 0.53012 0.79901 0.90123 0.92465 0.17489 0.13414 0.07561 1.17433 0.81397 0.74814 0.54030 0.91696 0.79476 0.92627 0.12467 0.23311 0.15395 1.17437 0.81412 0.75272 0.52510 0.80750 0.89470 0.92538 0.19134 0.01020 0.15800 1.17414 0.81430 0.72013 0.74034 0.88919 0.92551 0.93932 0.15671 0.20953 0.30982 1.17438 0.81410 0.75467 0.51746 0.80419 0.87735 0.94211 0.16509 0.04250 0.15614 1.17439 0.81411 0.75559 0.50911 0.80970 0.88467 0.92723 0.21306 0.13216 0.01230 1.17439 0.81414 0.75516 0.52179 0.81134 0.89058 0.91989 0.20117 0.15885 -0.00501 0.50903 0.25358 0.50907 0.23942 0.50734 0.25062 0.50898 0.23850 0.50923 0.25764 0.51466 0.28248 0.50792 0.18982 0.51348 0.18738 0.51878 0.25844 0.51847 0.24160 0.52042 0.23857 0.51729 0.21015 0.52064 0.23647 0.51924 0.24861 0.51549 0.22688 0.51995 0.25036 0.51059 0.23519 0.51086 0.25431 0.51079 0.25484 0.51980 0.24983 0.52007 0.25353 0.48487 0.15810 0.52001 0.24944 0.48385 0.14560</matrix>
                  </module>
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                        x3="0.57141245"
                        y3="1.67997116"
                        z3="-1.18707746"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.62586387"
                        y3="0.74846163"
                        z3="-2.27157088"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.80288716"
                        y3="-1.69936465"
                        z3="-1.21881729"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.7970049"
                        y3="-1.72257979"
                        z3="-2.69735709"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.84866536"
                        y3="0.02596328"
                        z3="1.33850655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.6991622"
                        y3="-0.96024695"
                        z3="0.66303958"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.93758462"
                        y3="4.2512093"
                        z3="-2.07007638"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.86896092"
                        y3="4.20642959"
                        z3="0.24876298"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.22240554"
                        y3="3.02595462"
                        z3="2.39894771"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.49469919"
                        y3="-2.46042851"
                        z3="1.03211552"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.62154856"
                        y3="-3.6066268"
                        z3="-2.99883728"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.66396801"
                        y3="-0.99220786"
                        z3="2.95449925"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.94900533"
                        y3="0.69876769"
                        z3="2.65496918"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.91804331"
                        y3="0.99933224"
                        z3="3.8434094"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.61896858"
                        y3="1.46612675"
                        z3="1.11579354"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.44261387"
                        y3="0.87155213"
                        z3="-0.54693406"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.03157637"
                        y3="2.57028541"
                        z3="-0.14536035"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.68647569"
                        y3="-4.48072589"
                        z3="1.9383148"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.81188294"
                        y3="-5.6245556"
                        z3="-2.10234033"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.74999357"
                        y3="3.12295094"
                        z3="-3.68244105"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.8490434"
                        y3="-6.06729321"
                        z3="0.3711143"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.8018581"
                        y3="1.70040143"
                        z3="-1.8861296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.7366999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H24ClNO2/c1-18-13-22(27)14-21(26(18)30)16-28(15-19-7-3-2-4-8-19)17-24-23-10-6-5-9-20(23)11-12-25(24)29/h2-14,29-30H,15-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,28,29,26,24,21,22,20,16,18,17,25,15,7,6,5,19,11,13,10,23,9,8,12,14,1,4,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54ClOONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s6;s7;s2s8;s9;s3s10;s10;s9;s12;s13s17;s14;s13;s11;s11;s1s15;s16;s19s23;s20s24;s19;s21;s22;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s20;s21;s22;s24;s25;s26;s27;s27;s27;s28;s29;s2;s30;s3;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000241486</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H24ClNO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.42401"
                        y3="-0.18354"
                        z3="3.82877"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.54644"
                        y3="2.26123"
                        z3="-3.24244"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.83966"
                        y3="1.49531"
                        z3="-1.78409"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.17586"
                        y3="-0.3835"
                        z3="-1.11631"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.14844"
                        y3="-0.11603"
                        z3="-1.75845"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.14187"
                        y3="0.73595"
                        z3="-1.26969"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.75732"
                        y3="-1.67558"
                        z3="-1.58001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8785"
                        y3="1.07828"
                        z3="-1.16506"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.41527"
                        y3="1.04772"
                        z3="0.17555"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.21496"
                        y3="0.71049"
                        z3="-0.18726"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.01411"
                        y3="-2.89306"
                        z3="-1.04435"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.08202"
                        y3="2.23534"
                        z3="-1.93473"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.14176"
                        y3="2.19219"
                        z3="0.69397"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.55035"
                        y3="1.10223"
                        z3="-0.45783"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.88033"
                        y3="0.32503"
                        z3="1.13262"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.25907"
                        y3="-0.09661"
                        z3="1.03024"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.80013"
                        y3="3.36745"
                        z3="-1.4328"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.31835"
                        y3="3.34254"
                        z3="-0.14106"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.55658"
                        y3="1.10479"
                        z3="0.54998"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.67647"
                        y3="2.15172"
                        z3="2.0237"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.01306"
                        y3="-3.15339"
                        z3="0.35102"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.63871"
                        y3="-3.79664"
                        z3="-1.91812"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.8695"
                        y3="0.32792"
                        z3="2.12704"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.79463"
                        y3="-0.10808"
                        z3="2.32039"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.19742"
                        y3="0.70828"
                        z3="1.85966"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.5086"
                        y3="1.02329"
                        z3="2.82765"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.97883"
                        y3="1.52473"
                        z3="0.22063"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.67924"
                        y3="-4.28937"
                        z3="0.85906"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.30909"
                        y3="-4.93611"
                        z3="-1.41349"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.33144"
                        y3="-5.18519"
                        z3="-0.02268"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.75807"
                        y3="-1.02822"
                        z3="-1.61417"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.0393"
                        y3="0.03605"
                        z3="-2.85538"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.57141"
                        y3="1.67997"
                        z3="-1.18708"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.62586"
                        y3="0.74846"
                        z3="-2.27157"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.80289"
                        y3="-1.69937"
                        z3="-1.21882"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.79701"
                        y3="-1.72258"
                        z3="-2.69736"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.84867"
                        y3="0.02596"
                        z3="1.33851"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.69916"
                        y3="-0.96025"
                        z3="0.66304"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.93759"
                        y3="4.25121"
                        z3="-2.07008"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.86896"
                        y3="4.20643"
                        z3="0.24876"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.22241"
                        y3="3.02596"
                        z3="2.39895"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.4947"
                        y3="-2.46043"
                        z3="1.03212"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.62155"
                        y3="-3.60663"
                        z3="-2.99884"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.66397"
                        y3="-0.99221"
                        z3="2.9545"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.94901"
                        y3="0.69877"
                        z3="2.65497"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.91804"
                        y3="0.99933"
                        z3="3.84341"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.61897"
                        y3="1.46613"
                        z3="1.11579"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.44261"
                        y3="0.87155"
                        z3="-0.54693"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.03158"
                        y3="2.57029"
                        z3="-0.14536"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.68648"
                        y3="-4.48073"
                        z3="1.93832"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.81188"
                        y3="-5.62456"
                        z3="-2.10234"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.74999"
                        y3="3.12295"
                        z3="-3.68244"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.84904"
                        y3="-6.06729"
                        z3="0.37111"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.80186"
                        y3="1.7004"
                        z3="-1.88613"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <formula concise="C26H24ClNO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.7366999999997</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/C26H24ClNO2/c1-18-13-22(27)14-21(26(18)30)16-28(15-19-7-3-2-4-8-19)17-24-23-10-6-5-9-20(23)11-12-25(24)29/h2-14,29-30H,15-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,28,29,26,24,21,22,20,16,18,17,25,15,7,6,5,19,11,13,10,23,9,8,12,14,1,4,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54ClOONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s6;s7;s2s8;s9;s3s10;s10;s9;s12;s13s17;s14;s13;s11;s11;s1s15;s16;s19s23;s20s24;s19;s21;s22;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s20;s21;s22;s24;s25;s26;s27;s27;s27;s28;s29;s2;s30;s3;/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-30561.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=000241486-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">000241486</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="54">35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="54">34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="54">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="54">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000260 0.000057 0.081036 0.023507</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">-1.178209e-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">2944.7299288029</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">828</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">110</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">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C26H24ClNO2</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="-2.814331"
                                 y3="0.177508"
                                 z3="3.346699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.172012"
                                 y3="-2.243218"
                                 z3="-3.057969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.371179"
                                 y3="-1.472659"
                                 z3="-2.423361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.152941"
                                 y3="0.395365"
                                 z3="-1.202567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.55844"
                                 y3="0.128056"
                                 z3="-1.639317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.780525"
                                 y3="-0.721333"
                                 z3="-1.505033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.350287"
                                 y3="1.69078"
                                 z3="-1.742249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.189188"
                                 y3="-1.07049"
                                 z3="-0.948576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.518056"
                                 y3="-1.04719"
                                 z3="0.457696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.004309"
                                 y3="-0.698568"
                                 z3="-0.596375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.305494"
                                 y3="2.90423"
                                 z3="-1.094929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.504647"
                                 y3="-2.224443"
                                 z3="-1.684426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.156632"
                                 y3="-2.195552"
                                 z3="1.074023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.28429"
                                 y3="-1.086255"
                                 z3="-1.066776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.871659"
                                 y3="-0.319861"
                                 z3="0.76069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.236563"
                                 y3="0.093537"
                                 z3="1.284655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.137443"
                                 y3="-3.360344"
                                 z3="-1.0856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.455326"
                                 y3="-3.34243"
                                 z3="0.269538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.430773"
                                 y3="-1.091317"
                                 z3="-0.221955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.485118"
                                 y3="-2.162283"
                                 z3="2.469277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.122652"
                                 y3="3.158108"
                                 z3="0.289869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.083673"
                                 y3="3.810421"
                                 z3="-1.856084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.999259"
                                 y3="-0.325221"
                                 z3="1.594851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.571799"
                                 y3="0.097982"
                                 z3="2.640768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.272324"
                                 y3="-0.701561"
                                 z3="1.128775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.199695"
                                 y3="-1.037196"
                                 z3="3.244247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.787813"
                                 y3="-1.506755"
                                 z3="-0.763682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.706337"
                                 y3="4.290352"
                                 z3="0.897897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.672029"
                                 y3="4.946156"
                                 z3="-1.250781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.485094"
                                 y3="5.188825"
                                 z3="0.128735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.140667"
                                 y3="1.038291"
                                 z3="-1.400501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.615477"
                                 y3="-0.018773"
                                 z3="-2.740903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.230321"
                                 y3="-1.666921"
                                 z3="-1.342058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.108192"
                                 y3="-0.728245"
                                 z3="-2.568408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.438284"
                                 y3="1.715107"
                                 z3="-1.542465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.221246"
                                 y3="1.742971"
                                 z3="-2.852602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.882332"
                                 y3="-0.023906"
                                 z3="1.120983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.739515"
                                 y3="0.960024"
                                 z3="0.841539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.368039"
                                 y3="-4.241465"
                                 z3="-1.699191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.939769"
                                 y3="-4.209254"
                                 z3="0.73362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.967124"
                                 y3="-3.039375"
                                 z3="2.918197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.482818"
                                 y3="2.463112"
                                 z3="0.883406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.229145"
                                 y3="3.625391"
                                 z3="-2.927979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.348398"
                                 y3="0.979472"
                                 z3="3.252253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.13506"
                                 y3="-0.694104"
                                 z3="1.801914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.451588"
                                 y3="-1.018747"
                                 z3="4.31017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.555339"
                                 y3="-1.4509"
                                 z3="0.02519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.12985"
                                 y3="-0.849096"
                                 z3="-1.589145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.786314"
                                 y3="-2.550509"
                                 z3="-1.138496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.551277"
                                 y3="4.476753"
                                 z3="1.966857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.273752"
                                 y3="5.636689"
                                 z3="-1.852752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.438288"
                                 y3="-3.103347"
                                 z3="-3.46648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="1.938735"
                                 y3="6.068026"
                                 z3="0.600223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.307336"
                                 y3="-1.675257"
                                 z3="-2.670079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a52" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a54" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a34" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a28" order="S"/>
                           <bond atomRefs2="a21 a42" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                        </bondArray>
                        <formula concise="C26H24ClNO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">393.7366999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H24ClNO2/c1-18-13-22(27)14-21(26(18)30)16-28(15-19-7-3-2-4-8-19)17-24-23-10-6-5-9-20(23)11-12-25(24)29/h2-14,29-30H,15-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,28,29,26,24,21,22,20,16,18,17,25,15,7,6,5,19,11,13,10,23,9,8,12,14,1,4,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54ClOONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s6;s7;s2s8;s9;s3s10;s10;s9;s12;s13s17;s14;s13;s11;s11;s1s15;s16;s19s23;s20s24;s19;s21;s22;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s20;s21;s22;s24;s25;s26;s27;s27;s27;s28;s29;s2;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1426711 0.1123573 0.0967446</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 27028 NPrTT= 137204 LenC2= 22791 LenP2D= 68656.</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= 356 RedAO= T EigKep= 3.14D-04 NBF= 356</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356</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= 339 339 340 341 343 MxSgAt= 54 MxSgA2= 54.</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">-1668.29717658021</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.42973918823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.132562608018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.68801570482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258276516588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.69525740987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007241705056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.72904226187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033784851996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73172999332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002687731449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73196855687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238563548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73200587647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037319607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73186345981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000142416662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73188706825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023608435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73188076274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006305502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73188824049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007477747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73188846826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73188847410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73188847433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73188847443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1668.73188847447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1668.73188847</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">1.661259015384e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.795936354086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.521215521424e+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=      403726 IEndB=      403726 NGot=   939524096 MDV=   939264103</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939264103 LenY=   939136926</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=    54.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523196 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.71D-14 1.00D-09 XBig12= 8.32D+02 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 1.62D+02 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 1.11D+00 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 5.30D-04 2.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 1.10D-07 2.28D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 1.43D-11 2.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 5.91D-15 4.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.32D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 777 with 165 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 303.73 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">274.453 5.947 293.847 15.435 35.614 342.892</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">440.611 5.371 533.955 27.060 117.588 778.884</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">PT14575.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-15T23:25:53.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="110">-100.68991 -18.79564 -18.79497 -13.98786 -9.96741 -9.96624 -9.95317 -9.92598 -9.91704 -9.91473 -9.91424 -9.91339 -9.91336 -9.91320 -9.91316 -9.91273 -9.91069 -9.91042 -9.90895 -9.90809 -9.90382 -9.90226 -9.90168 -9.90118 -9.90045 -9.90044 -9.89871 -9.89824 -9.89716 -9.89188 -9.16892 -6.99459 -6.98094 -6.98074 -0.97267 -0.97174 -0.83738 -0.79947 -0.78995 -0.77007 -0.75423 -0.74125 -0.71907 -0.70888 -0.68677 -0.66914 -0.66855 -0.66583 -0.65604 -0.63616 -0.62288 -0.61732 -0.57081 -0.56256 -0.55547 -0.54417 -0.54059 -0.52543 -0.52117 -0.50013 -0.49617 -0.49154 -0.45920 -0.45344 -0.44942 -0.44525 -0.42485 -0.41835 -0.41719 -0.40932 -0.40428 -0.39674 -0.39149 -0.39127 -0.38506 -0.38231 -0.37266 -0.37096 -0.36727 -0.36275 -0.36067 -0.35567 -0.35413 -0.35205 -0.34140 -0.33978 -0.33269 -0.32973 -0.32251 -0.32206 -0.31797 -0.31661 -0.30968 -0.30736 -0.29884 -0.29559 -0.29266 -0.28904 -0.28113 -0.26892 -0.25781 -0.25699 -0.24311 -0.22318 -0.22139 -0.21438 -0.20854 -0.19110 -0.18189 -0.16141</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="246">-0.06722 -0.04261 -0.03534 -0.03284 -0.03173 -0.02709 -0.00610 -0.00325 0.02309 0.02886 0.05351 0.08347 0.08776 0.09135 0.09482 0.09891 0.10597 0.10761 0.11271 0.11823 0.12462 0.12764 0.13194 0.13260 0.13658 0.13901 0.14165 0.14471 0.14589 0.15051 0.15087 0.15368 0.15832 0.16646 0.16782 0.17326 0.17498 0.17938 0.18478 0.18841 0.19446 0.19859 0.20518 0.20668 0.21413 0.22294 0.22985 0.23268 0.23784 0.24109 0.24468 0.24864 0.25135 0.25280 0.25764 0.26441 0.27427 0.27474 0.27793 0.28505 0.29590 0.29921 0.30314 0.30378 0.30677 0.31350 0.31494 0.32006 0.32932 0.33523 0.33954 0.34297 0.34687 0.35267 0.35390 0.35476 0.35854 0.35970 0.36589 0.36960 0.37110 0.37430 0.37626 0.38069 0.38373 0.39029 0.39597 0.39736 0.39866 0.40118 0.40214 0.40599 0.41085 0.41465 0.41603 0.42076 0.42229 0.42711 0.43085 0.43486 0.44023 0.44066 0.44735 0.45051 0.45737 0.46380 0.46911 0.47167 0.47832 0.48484 0.48951 0.49620 0.50025 0.50626 0.52163 0.52640 0.53591 0.54069 0.54357 0.55105 0.56161 0.57323 0.58141 0.58419 0.59114 0.59746 0.60275 0.61724 0.62050 0.62661 0.63094 0.63485 0.64627 0.66158 0.66466 0.67799 0.68113 0.68845 0.70179 0.70631 0.70726 0.71795 0.72197 0.73079 0.73945 0.74143 0.76274 0.77312 0.78072 0.79146 0.80550 0.82344 0.82709 0.83530 0.84852 0.85887 0.86225 0.88038 0.89371 0.90770 0.91628 0.91778 0.93069 0.93911 0.95355 0.95902 0.96077 0.97078 0.98221 0.99189 0.99614 1.00302 1.01266 1.02202 1.03316 1.04552 1.05800 1.06634 1.08591 1.09434 1.10229 1.11636 1.12429 1.13201 1.14277 1.15357 1.16535 1.17400 1.17919 1.19031 1.19693 1.20275 1.24051 1.24750 1.26422 1.26798 1.28509 1.29328 1.32424 1.34096 1.35419 1.37140 1.38747 1.42200 1.43221 1.48368 1.50605 1.51286 1.57378 1.64616 1.72029 1.75342 5.88973 5.92479 5.92512 8.83697 22.29741 22.31921 22.33843 22.48513 22.52720 22.54382 22.56193 22.57894 22.58526 22.59413 22.61289 22.62265 22.62925 22.65437 22.67443 22.67870 22.68811 22.69787 22.70229 22.71554 22.72751 22.74409 22.78642 22.79062 22.80871 22.81833 31.55678 41.51817 41.52709 217.74039</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="54">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="54">Cl O O N C C C C C C C C C C C C C C C C C C C C C C C 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="54">-0.084637 -0.442740 -0.429445 -0.148916 -0.537945 -0.480440 -0.519277 0.237141 0.191519 0.354361 0.480278 0.112892 0.438507 -0.105450 -0.291313 -0.374304 -0.423168 -0.462062 0.361952 -0.448583 -0.375916 -0.444010 -0.123263 -0.269084 -0.417413 -0.251180 -0.866022 -0.241543 -0.227989 -0.237778 0.237834 0.249281 0.252131 0.243740 0.236203 0.196338 0.298712 0.290703 0.214589 0.238035 0.238010 0.258083 0.234575 0.227985 0.257098 0.226586 0.252836 0.232210 0.236188 0.227268 0.223628 0.356639 0.226932 0.370223</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.084637 -0.086101 -0.059221 -0.148916 -0.050830 0.015430 -0.086736 0.237141 0.191519 0.354361 0.480278 0.112892 0.438507 -0.105450 0.007399 -0.083601 -0.208579 -0.224027 0.361952 -0.210573 -0.117833 -0.209434 -0.123263 -0.041099 -0.160316 -0.024594 -0.144788 -0.014275 -0.004361 -0.010846</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">-4.62952658e-01 -9.81032779e-01 -1.18669321e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.74452947e+02 5.94699183e+00 2.93847165e+02 1.54346220e+01 3.56137179e+01 3.42891502e+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">-6.2834 -4.5118 -0.0012 0.0007 0.0009 4.9742 12.8586 13.8968 18.8411</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="156">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="156">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="156">12.4802 13.7095 18.7753 24.6891 31.7611 49.1611 67.9671 75.7629 95.0826 98.6022 107.7090 135.6706 147.8121 159.7019 184.0169 206.2663 212.9576 219.1764 248.1349 280.5996 290.5368 299.3910 313.8278 318.4066 321.5803 330.5126 343.3271 350.6602 355.9722 381.6118 392.2096 404.7845 424.7188 428.5194 479.9639 492.4974 495.4196 515.3925 517.9553 530.1470 549.0631 554.1424 556.1385 592.9718 609.8905 615.8516 617.4472 660.4245 701.7004 705.5555 714.5785 724.7471 744.6344 749.4302 756.0439 782.9361 806.7852 816.2002 835.4735 852.3612 857.9672 861.4774 863.4615 878.0790 893.7169 912.0750 922.8050 932.4390 938.8664 961.8318 967.2109 972.4709 980.2152 990.5790 991.5332 996.1999 1004.9022 1011.0674 1026.5652 1035.1496 1042.0566 1058.6114 1081.4318 1092.8947 1100.1388 1115.1774 1146.8879 1155.3572 1163.2692 1170.9542 1174.2506 1185.2355 1198.0513 1204.8635 1214.8223 1224.9112 1230.7766 1234.2154 1242.5261 1256.9107 1267.6639 1280.5911 1286.4676 1324.9408 1354.2092 1360.3503 1367.0807 1375.2806 1386.1091 1389.5453 1398.1548 1407.9414 1421.7839 1426.7007 1437.5643 1439.5583 1443.3242 1465.0055 1468.1989 1471.4168 1477.9095 1483.7851 1484.2737 1486.0080 1516.8786 1589.5443 1590.9804 1593.5152 1609.8243 1613.2767 1617.0651 1636.9075 2863.5085 2929.2361 2933.6439 2952.9838 3013.3560 3017.8415 3021.3568 3021.6098 3089.3835 3108.6366 3114.3333 3118.9265 3122.4411 3133.2382 3134.6651 3141.7368 3145.3578 3155.7433 3156.0384 3161.7104 3165.2255 3174.9961 3581.1385 3585.1898</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="156">6.5259 6.5533 5.3218 6.2459 4.9468 4.2966 5.2611 5.6041 4.5919 5.4855 4.9325 4.3927 1.9240 1.7264 4.4397 4.5692 3.8263 3.6578 3.0193 3.0421 3.4200 1.3360 1.3480 2.6640 3.9893 2.6704 4.4232 2.8418 13.3748 3.4510 3.8686 2.8358 3.1634 7.0215 3.5294 3.8937 3.6626 3.9004 5.0397 3.4618 3.9149 4.4035 4.0250 5.0504 4.5362 4.8035 5.9040 3.9755 5.3801 2.0109 4.4260 4.5976 3.8156 2.1844 1.3387 3.1609 1.5128 3.2544 4.1977 6.8524 1.2709 4.5299 1.3500 1.6256 3.2468 1.3792 1.4493 2.7817 1.3391 2.0780 1.4132 1.9049 1.4048 3.9482 1.4607 1.3423 1.8712 2.2132 2.1878 2.1677 1.5017 3.1274 1.6981 1.7290 2.4220 2.2672 1.4674 1.9621 1.1849 1.0540 1.1290 1.1127 2.3420 1.5453 2.4225 1.2693 1.6618 1.3284 3.5668 1.3896 1.6808 1.8683 2.1489 1.2837 1.4495 1.4847 2.2671 1.8098 5.1470 3.2834 1.3284 3.1237 3.5496 3.7410 3.2015 2.2000 2.6560 1.1207 1.3574 1.8231 1.0439 1.7675 1.3912 1.1526 3.7624 6.5512 7.5231 6.0866 5.6908 6.1068 7.6633 6.7405 1.0710 1.0673 1.0671 1.0403 1.0919 1.0878 1.0972 1.0913 1.0944 1.0874 1.0868 1.0866 1.0860 1.0899 1.0912 1.0965 1.0961 1.0967 1.0928 1.1015 1.0925 1.0957 1.0655 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="156">0.0006 0.0007 0.0011 0.0022 0.0029 0.0061 0.0143 0.0190 0.0245 0.0314 0.0337 0.0476 0.0248 0.0259 0.0886 0.1145 0.1022 0.1035 0.1095 0.1411 0.1701 0.0706 0.0782 0.1591 0.2431 0.1719 0.3072 0.2059 0.9985 0.2961 0.3506 0.2738 0.3362 0.7597 0.4790 0.5564 0.5297 0.6104 0.7966 0.5732 0.6954 0.7967 0.7335 1.0463 0.9941 1.0734 1.3262 1.0216 1.5608 0.5898 1.3316 1.4228 1.2465 0.7229 0.4508 1.1416 0.5802 1.2774 1.7264 2.9332 0.5512 1.9807 0.5930 0.7384 1.5279 0.6760 0.7272 1.4250 0.6955 1.1326 0.7789 1.0614 0.7953 2.2826 0.8461 0.7849 1.1133 1.3330 1.3584 1.3686 0.9608 2.0649 1.1701 1.2168 1.7271 1.6612 1.1372 1.5432 0.9447 0.8515 0.9172 0.9209 1.9806 1.3217 2.1064 1.1221 1.4832 1.1923 3.2445 1.2935 1.5914 1.8051 2.0954 1.3277 1.5662 1.6188 2.4964 2.0168 5.8264 3.7353 1.5300 3.6482 4.2276 4.4864 3.8981 2.6862 3.2600 1.4172 1.7240 2.3255 1.3434 2.2927 1.8058 1.4995 5.1006 9.7525 11.2196 9.1063 8.6893 9.3644 11.8065 10.6412 5.1742 5.3958 5.4107 5.3445 5.8418 5.8368 5.9010 5.8706 6.1541 6.1911 6.2105 6.2280 6.2385 6.3043 6.3175 6.3770 6.3888 6.4349 6.4131 6.4873 6.4486 6.5079 8.0507 8.0734</array>
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                        z3="0.66304"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.937585"
                        y3="4.251209"
                        z3="-2.070076"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.868961"
                        y3="4.20643"
                        z3="0.248763"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.222406"
                        y3="3.025955"
                        z3="2.398948"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.494699"
                        y3="-2.460429"
                        z3="1.032116"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.621549"
                        y3="-3.606627"
                        z3="-2.998837"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.663968"
                        y3="-0.992208"
                        z3="2.954499"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.949005"
                        y3="0.698768"
                        z3="2.654969"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.918043"
                        y3="0.999332"
                        z3="3.843409"/>
                  <atom elementType="H"
                        id="a47"
                        x3="6.618969"
                        y3="1.466127"
                        z3="1.115794"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.442614"
                        y3="0.871552"
                        z3="-0.546934"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.031576"
                        y3="2.570285"
                        z3="-0.14536"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.686476"
                        y3="-4.480726"
                        z3="1.938315"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.811883"
                        y3="-5.624556"
                        z3="-2.10234"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.749994"
                        y3="3.122951"
                        z3="-3.682441"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.849043"
                        y3="-6.067293"
                        z3="0.371114"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.801858"
                        y3="1.700401"
                        z3="-1.88613"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a52" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a34" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">393.7366999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H24ClNO2/c1-18-13-22(27)14-21(26(18)30)16-28(15-19-7-3-2-4-8-19)17-24-23-10-6-5-9-20(23)11-12-25(24)29/h2-14,29-30H,15-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,30,28,29,26,24,21,22,20,16,18,17,25,15,7,6,5,19,11,13,10,23,9,8,12,14,1,4,2,3/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:54ClOONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s8;s6;s7;s2s8;s9;s3s10;s10;s9;s12;s13s17;s14;s13;s11;s11;s1s15;s16;s19s23;s20s24;s19;s21;s22;s28s29;s5;s5;s6;s6;s7;s7;s15;s16;s17;s18;s20;s21;s22;s24;s25;s26;s27;s27;s27;s28;s29;s2;s30;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
