<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228939</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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="8.55908"
                        y3="-0.3558"
                        z3="3.83469"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="9.4034"
                        y3="0.89861"
                        z3="-3.10829"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.15039"
                        y3="0.87225"
                        z3="1.9320"/>
                  <atom elementType="N"
                        id="a4"
                        x3="7.18505"
                        y3="-0.34634"
                        z3="0.05403"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.63283"
                        y3="0.35541"
                        z3="-0.44071"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.6159"
                        y3="0.1665"
                        z3="-0.22549"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.73382"
                        y3="0.1603"
                        z3="0.02706"/>
                  <atom elementType="C"
                        id="a8"
                        x3="7.74652"
                        y3="0.18196"
                        z3="1.32657"/>
                  <atom elementType="C"
                        id="a9"
                        x3="8.12935"
                        y3="-0.34129"
                        z3="-1.0887"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.79284"
                        y3="-0.23304"
                        z3="-0.1932"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.49658"
                        y3="1.58303"
                        z3="-0.36267"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.93287"
                        y3="0.48403"
                        z3="0.36003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.89504"
                        y3="0.07484"
                        z3="0.85548"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.26961"
                        y3="-0.51958"
                        z3="-1.47744"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.86532"
                        y3="1.47295"
                        z3="-0.74663"/>
                  <atom elementType="C"
                        id="a16"
                        x3="7.86437"
                        y3="-0.98756"
                        z3="2.31019"/>
                  <atom elementType="C"
                        id="a17"
                        x3="8.26288"
                        y3="1.04026"
                        z3="-1.73985"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.07166"
                        y3="-0.64674"
                        z3="0.2378"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.69427"
                        y3="-0.61428"
                        z3="0.66482"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.00306"
                        y3="-0.19985"
                        z3="-0.65057"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.52351"
                        y3="0.08798"
                        z3="0.62473"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.89601"
                        y3="-0.50556"
                        z3="-1.69336"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.91161"
                        y3="-1.82667"
                        z3="0.55969"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.77661"
                        y3="2.76938"
                        z3="-0.70255"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.48788"
                        y3="2.54038"
                        z3="-1.47503"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.49842"
                        y3="0.54883"
                        z3="0.82582"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.39611"
                        y3="3.77795"
                        z3="-1.39723"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.7635"
                        y3="3.66091"
                        z3="-1.78938"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.55734"
                        y3="-0.19217"
                        z3="-0.92442"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.40799"
                        y3="-3.12286"
                        z3="0.36307"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-7.21123"
                        y3="-1.64758"
                        z3="1.05863"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.1993"
                        y3="-4.23032"
                        z3="0.67603"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.99525"
                        y3="-2.7612"
                        z3="1.3728"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-7.49084"
                        y3="-4.05143"
                        z3="1.18409"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.74626"
                        y3="0.64405"
                        z3="1.16149"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.11039"
                        y3="0.99033"
                        z3="1.75958"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.78844"
                        y3="-1.09248"
                        z3="-1.84313"/>
                  <atom elementType="H"
                        id="a38"
                        x3="9.12303"
                        y3="-0.70357"
                        z3="-0.7352"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.26043"
                        y3="0.30128"
                        z3="1.85544"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.9325"
                        y3="-0.77044"
                        z3="-2.30305"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.52959"
                        y3="-1.78604"
                        z3="1.93232"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.88165"
                        y3="-1.44281"
                        z3="2.53985"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.65938"
                        y3="1.80078"
                        z3="-1.0427"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.2964"
                        y3="1.41051"
                        z3="-2.13456"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.29489"
                        y3="-1.45183"
                        z3="1.23792"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.83815"
                        y3="0.32714"
                        z3="1.44561"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.5138"
                        y3="-0.73413"
                        z3="-2.68899"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.73496"
                        y3="2.86484"
                        z3="-0.39097"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.5361"
                        y3="2.42746"
                        z3="-1.75902"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.85536"
                        y3="4.68817"
                        z3="-1.65707"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-5.22052"
                        y3="4.48323"
                        z3="-2.3408"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.27142"
                        y3="-0.4935"
                        z3="-1.94355"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.40789"
                        y3="-3.26812"
                        z3="-0.04157"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.60691"
                        y3="-0.63924"
                        z3="1.19213"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.99489"
                        y3="-0.09009"
                        z3="-1.14539"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-5.80985"
                        y3="-5.23559"
                        z3="0.5227"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-9.00253"
                        y3="-2.62104"
                        z3="1.76276"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-8.10356"
                        y3="-4.91744"
                        z3="1.4298"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a55" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
               </bondArray>
               <formula concise="C27H24Cl2N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">467.22109999999964</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/C27H24Cl2N4O/c28-14-16-33(17-15-29)22-12-10-20(11-13-22)19-30-32-27(34)24-18-26(21-6-2-1-3-7-21)31-25-9-5-4-8-23(24)25/h1-13,18-19,32H,14-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,24,25,21,22,13,14,16,17,8,9,19,29,20,23,10,11,12,15,18,26,1,2,7,5,6,4,3/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1/rA:58ClClO1NN2NN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;;s11;s10;s10;s5s11;s1s8;s2s9;s5;s12s18;;s13s20;s14s20;s18;s11;s15;s3s6s12;s24;s25s27;s7s20;s23;s23;s30;s31;s32s33;s8;s8;s9;s9;s13;s14;s16;s16;s17;s17;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s6;s32;s33;s34;/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-14295.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=000228939.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">000228939</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="58">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="58">3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="61">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 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 22 23 23 24 24 25 25 27 27 28 29 30 30 31 31 32 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">16 17 26 8 9 10 15 18 7 26 55 29 16 35 36 17 37 38 13 14 12 15 24 19 26 21 39 22 40 25 41 42 43 44 19 23 45 21 22 29 46 47 30 31 27 48 28 49 28 50 51 52 32 53 33 54 34 56 34 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.7905 1.787 1.2039 1.4878 1.4824 1.4185 1.3898 1.334 1.3732 1.4249 1.0275 1.3068 1.5327 1.1137 1.1161 1.5331 1.1179 1.1152 1.4144 1.416 1.431 1.4258 1.4287 1.3707 1.5096 1.3909 1.0884 1.3905 1.0881 1.4344 1.1058 1.1071 1.1053 1.1077 1.4424 1.4837 1.0906 1.4072 1.4065 1.4715 1.0958 1.0907 1.4044 1.4036 1.3724 1.0914 1.3708 1.0919 1.4273 1.0902 1.0905 1.1005 1.3966 1.0886 1.3977 1.0914 1.3994 1.0889 1.3981 1.0892 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">8 8 9 15 7 7 26 6 4 4 4 16 16 35 4 4 4 17 17 37 4 4 13 12 12 15 11 11 19 10 10 21 10 10 22 5 5 11 1 1 1 8 8 41 2 2 2 9 9 43 5 5 19 12 12 18 21 21 22 13 13 20 14 14 20 18 18 30 11 11 27 15 15 28 3 3 6 24 24 28 25 25 27 7 7 20 23 23 32 23 23 33 30 30 34 31 31 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">4 4 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">9 10 10 18 26 55 55 29 16 35 36 35 36 36 17 37 38 37 38 38 13 14 14 15 24 24 19 26 26 21 39 39 22 40 40 11 25 25 8 41 42 41 42 42 9 43 44 43 44 44 19 23 23 18 45 45 22 29 29 20 46 46 20 47 47 30 31 31 27 48 48 28 49 49 6 12 12 28 50 50 27 51 51 20 52 52 32 53 53 33 54 54 34 56 56 34 57 57 33 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">114.6905 119.4113 119.377 118.9278 118.3143 121.7424 119.9423 119.1262 107.8763 111.0577 111.9577 110.0418 110.3353 105.5839 112.7027 108.8859 108.7919 110.2105 110.473 105.5074 120.7395 120.302 118.8113 117.056 124.0086 118.9326 120.5853 119.8137 119.5785 120.3295 120.8877 118.7823 120.2511 120.6429 119.0972 122.2037 118.0645 119.7318 107.8799 108.1985 108.2323 112.2054 112.2492 107.9343 108.0226 107.9746 108.0886 112.545 112.1204 107.9246 122.3689 118.0099 119.6209 118.8573 121.9217 119.2075 118.7889 122.0723 119.1388 120.8731 119.6387 119.4882 120.9445 119.0645 119.9909 120.0397 119.989 119.9712 120.2088 119.0548 120.7319 119.6952 118.1504 122.1542 124.8179 124.7331 110.4482 120.7465 120.6858 118.567 120.6818 120.7241 118.5937 119.0168 125.7582 115.2249 119.8215 120.3071 119.8685 119.8435 119.8061 120.3488 120.1929 119.8573 119.9497 120.1698 119.7823 120.0477 119.9972 119.9723 120.0303</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="142">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 18 18 15 15 26 55 7 7 55 55 6 6 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 4 4 14 14 4 4 13 13 15 15 24 24 12 12 24 24 12 12 15 15 11 11 26 26 11 11 19 19 10 10 39 39 10 10 40 40 5 5 11 11 5 5 23 23 5 5 19 19 22 22 29 29 21 21 29 29 21 21 22 22 18 18 31 31 18 18 30 30 11 11 48 48 15 15 49 49 24 24 50 50 23 23 53 53 23 23 54 54 30 30 56 56 31 31 57 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 15 15 18 18 7 7 26 26 26 26 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 24 24 24 24 19 19 19 19 26 26 26 26 21 21 21 21 22 22 22 22 25 25 25 25 19 19 19 19 23 23 23 23 21 21 21 21 22 22 22 22 29 29 29 29 30 30 30 30 31 31 31 31 27 27 27 27 28 28 28 28 28 28 28 28 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">16 35 36 16 35 36 17 37 38 17 37 38 13 14 13 14 11 25 19 23 29 29 3 12 3 12 20 52 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 21 39 21 39 22 40 22 40 19 26 19 26 5 25 5 25 27 48 27 48 18 45 18 45 3 6 3 6 20 46 20 46 20 47 20 47 28 49 28 49 12 45 12 45 30 31 30 31 13 46 13 46 14 47 14 47 7 52 7 52 32 53 32 53 33 54 33 54 28 50 28 50 27 51 27 51 25 51 25 51 34 56 34 56 34 57 34 57 33 58 33 58 32 58 32 58</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">-111.7268 8.9397 126.6899 96.755 -142.5785 -24.8282 -79.6353 157.7548 43.2423 71.8933 -50.7165 -165.2291 -15.0933 169.3705 -165.277 19.1867 0.172 -179.9085 -0.099 179.6818 179.7663 -0.589 0.0709 -179.6135 -179.5803 0.7352 -179.9117 0.1168 179.306 60.2192 -61.5394 58.0052 -61.0816 177.1598 -58.1097 -177.1965 61.0449 -179.1483 61.7451 -60.1555 -57.2843 -176.3909 61.7085 58.9189 -60.1877 177.9116 -175.2949 4.4568 0.3069 -179.9415 175.1816 -3.7304 -0.44 -179.3519 -0.2826 -178.5499 179.0976 0.8302 0.0146 -179.9035 -179.3983 0.6836 -179.8998 -0.6686 -0.5306 178.7007 0.3556 -178.2996 178.627 -0.0282 97.115 -83.2003 -81.17 98.5148 -0.1602 179.9449 -179.917 0.1881 0.4288 -179.6915 179.3575 -0.7628 179.713 -0.1326 -0.3655 179.7889 -0.165 178.5273 -179.9424 -1.2501 134.7309 -45.1494 -45.4821 134.6376 0.1376 -179.9673 -179.9388 -0.0437 -0.2728 179.8487 179.8014 -0.0772 3.6295 -176.396 -176.4471 3.5273 179.5722 -1.0566 -0.5475 178.8238 -179.3951 1.0646 0.7245 -178.8158 0.0557 179.7493 -179.1625 0.5311 -0.1158 -179.877 179.7234 -0.0378 0.276 -179.9578 -179.424 0.3422 0.0083 179.9276 -179.3658 0.5535 -0.363 179.8153 179.1748 -0.647 0.3541 -179.8092 -179.5651 0.2716 -0.1759 179.9875 179.6454 -0.1912</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">314</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 33930 NPrTT= 171604 LenC2= 21491 LenP2D= 63580.</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= 404 RedAO= T EigKep= 4.88D-04 NBF= 404</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</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 17 out of a maximum of 314</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="304">3.57002 3.57115 2.38045 2.78654 2.78505 2.66439 2.61276 2.56503 2.61923 2.65520 1.95147 2.49514 2.91187 2.08654 2.08599 2.91199 2.08651 2.08660 2.71034 2.70215 2.73090 2.74634 2.71145 2.63972 2.86222 2.64556 2.06716 2.65452 2.06671 2.70839 2.07909 2.07737 2.07895 2.07728 2.71645 2.81991 2.06426 2.69303 2.68511 2.76021 2.06894 2.07402 2.68760 2.68852 2.64235 2.06953 2.63791 2.06763 2.70302 2.07021 2.06987 2.09869 2.66668 2.06873 2.66196 2.06705 2.67164 2.07033 2.67544 2.07075 2.07065 2.04192 2.12241 2.11885 2.07848 2.10966 2.10662 2.06506 2.03761 1.93769 1.90315 1.93738 1.90340 1.92034 1.85988 1.93584 1.93705 1.90460 1.92044 1.90416 1.85989 2.11446 2.11808 2.05064 2.03121 2.18174 2.06958 2.07813 2.17445 2.03058 2.11524 2.10512 2.06281 2.10826 2.10923 2.06569 2.15113 2.04944 2.08247 1.90535 1.84842 1.85010 1.95957 1.96497 1.92823 1.90652 1.84839 1.85020 1.96002 1.96359 1.92804 2.11327 2.04458 2.12519 2.11132 2.05885 2.11279 2.05452 2.13026 2.09840 2.11547 2.10063 2.06706 2.12222 2.07435 2.08660 2.13161 2.08319 2.06836 2.10583 2.09041 2.08595 2.10594 2.04719 2.12989 2.16262 2.13693 1.98148 2.10464 2.09093 2.08750 2.09635 2.09808 2.08853 2.11563 2.13200 2.03555 2.10629 2.10678 2.06998 2.10772 2.05781 2.11765 2.09961 2.08818 2.09538 2.09919 2.09030 2.09369 2.08518 2.09812 2.09989 -1.66478 0.43272 2.47652 1.47441 -2.71128 -0.66748 -1.66998 2.47273 0.42823 1.47402 -0.66646 -2.71096 -0.04220 3.10019 3.09688 -0.04392 0.02140 -3.10198 -0.04860 3.11077 3.07631 0.00115 -0.05103 -3.12344 3.02568 -0.04673 3.13906 -0.00589 3.13900 1.09477 -1.09460 1.04166 -1.00258 3.09124 -0.99248 -3.03671 1.05711 -3.11768 1.12030 -1.06806 -0.96760 -3.01281 1.08201 1.06704 -0.97817 3.11665 3.14094 -0.00558 -0.00141 3.13526 3.13622 -0.00868 -0.00461 3.13368 -0.07567 3.07334 3.02635 -0.10782 0.04092 -3.11921 -3.06377 0.05928 3.13640 -0.05343 -0.04556 3.04779 0.05255 -3.11148 -3.09586 0.02329 2.41161 -0.79801 -0.72275 2.35082 0.00555 3.13954 -3.13123 0.00276 0.00667 -3.13938 -3.13170 0.00544 3.09421 -0.02837 -0.02992 3.13068 0.01180 -3.10665 3.13479 0.01634 -2.99932 0.13372 0.16017 -2.98997 -0.00356 -3.13770 3.13423 0.00009 -0.00252 -3.13962 -3.14038 0.00570 0.00838 -3.13004 -3.13711 0.00766 3.13764 0.01375 0.00452 -3.11936 -3.13987 -0.00158 -0.00651 3.13177 0.00171 3.12723 -3.09176 0.03376 -0.01445 -3.13316 3.10722 -0.01149 0.02916 -3.13519 -3.09639 0.02245 0.00080 -3.13637 3.12505 -0.01212 0.00319 -3.13857 -3.13499 0.00645 -0.00422 3.14034 3.13293 -0.00569 0.00224 3.14086 -3.13919 -0.00057</array>
                     </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">0.000025 0.000004 0.002680 0.000560</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.453273e-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="61">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 R58 R59 R60 R61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 22 23 23 24 24 25 25 27 27 28 29 30 30 31 31 32 32 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">16 17 26 8 9 10 15 18 7 26 55 29 16 35 36 17 37 38 13 14 12 15 24 19 26 21 39 22 40 25 41 42 43 44 19 23 45 21 22 29 46 47 30 31 27 48 28 49 28 50 51 52 32 53 33 54 34 56 34 57 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.8892 1.8898 1.2597 1.4746 1.4738 1.4099 1.3826 1.3573 1.386 1.4051 1.0327 1.3204 1.5409 1.1041 1.1039 1.541 1.1041 1.1042 1.4342 1.4299 1.4451 1.4533 1.4348 1.3969 1.5146 1.4 1.0939 1.4047 1.0937 1.4332 1.1002 1.0993 1.1001 1.0993 1.4375 1.4922 1.0924 1.4251 1.4209 1.4606 1.0948 1.0975 1.4222 1.4227 1.3983 1.0951 1.3959 1.0941 1.4304 1.0955 1.0953 1.1106 1.4112 1.0947 1.4086 1.0938 1.4138 1.0956 1.4158 1.0958 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="101">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 A96 A97 A98 A99 A100 A101</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">8 8 9 15 7 7 26 6 4 4 4 16 16 35 4 4 4 17 17 37 4 4 13 12 12 15 11 11 19 10 10 21 10 10 22 5 5 11 1 1 1 8 8 41 2 2 2 9 9 43 5 5 19 12 12 18 21 21 22 13 13 20 14 14 20 18 18 30 11 11 27 15 15 28 3 3 6 24 24 28 25 25 27 7 7 20 23 23 32 23 23 33 30 30 34 31 31 34 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">4 4 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">9 10 10 18 26 55 55 29 16 35 36 35 36 36 17 37 38 37 38 38 13 14 14 15 24 24 19 26 26 21 39 39 22 40 40 11 25 25 8 41 42 41 42 42 9 43 44 43 44 44 19 23 23 18 45 45 22 29 29 20 46 46 20 47 47 30 31 31 27 48 48 28 49 49 6 12 12 28 50 50 27 51 51 20 52 52 32 53 53 33 54 54 34 56 56 34 57 57 33 58 58</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">116.9928 121.6036 121.4035 119.0873 120.8736 120.7008 118.3194 116.7461 111.0208 109.0426 111.0029 109.0596 110.0262 106.564 110.9158 110.9859 109.1253 110.0332 109.0991 106.5636 121.1473 121.3595 117.4932 116.3795 125.0045 118.5786 119.0684 124.5843 116.346 121.1945 120.6143 118.1906 120.7941 120.8509 118.3547 123.2513 117.4239 119.3167 109.1694 105.9068 106.0035 112.2762 112.5823 110.4794 109.236 105.9058 106.0093 112.3008 112.5047 110.4666 121.0825 117.1469 121.7623 120.969 117.9668 121.0515 117.7154 122.0553 120.229 121.2075 120.357 118.4342 121.5939 118.8516 119.5539 122.1301 119.3586 118.5096 120.6548 119.7716 119.5164 120.6617 117.2941 122.0349 123.9099 122.4385 113.5284 120.5877 119.8024 119.6035 120.1117 120.2124 119.6631 121.2168 122.1553 116.6278 120.6808 120.7087 118.6029 120.7627 117.9043 121.3327 120.2986 119.644 120.0569 120.2747 119.7657 119.9596 119.4724 120.2132 120.3142</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="141">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 18 18 15 15 26 55 7 7 55 55 6 6 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 4 4 14 14 4 4 13 13 15 15 24 24 12 12 24 24 12 12 15 15 11 11 26 26 11 11 19 19 10 10 39 39 10 10 40 40 5 5 11 11 5 5 23 23 5 5 19 19 22 22 29 29 21 21 29 29 21 21 22 22 18 18 31 31 18 18 30 30 11 11 48 48 15 15 49 49 24 24 50 50 23 23 53 53 23 23 54 54 30 30 56 56 31 31 57</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 15 15 18 18 7 7 26 26 26 26 29 29 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 24 24 24 24 19 19 19 19 26 26 26 26 21 21 21 21 22 22 22 22 25 25 25 25 19 19 19 19 23 23 23 23 21 21 21 21 22 22 22 22 29 29 29 29 30 30 30 30 31 31 31 31 27 27 27 27 28 28 28 28 28 28 28 28 32 32 32 32 33 33 33 33 34 34 34 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">16 35 36 16 35 36 17 37 38 17 37 38 13 14 13 14 11 25 19 23 29 29 3 12 3 12 20 52 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 21 39 21 39 22 40 22 40 19 26 19 26 5 25 5 25 27 48 27 48 18 45 18 45 3 6 3 6 20 46 20 46 20 47 20 47 28 49 28 49 12 45 12 45 30 31 30 31 13 46 13 46 14 47 14 47 7 52 7 52 32 53 32 53 33 54 33 54 28 50 28 50 27 51 27 51 25 51 25 51 34 56 34 56 34 57 34 57 33 58 33 58 32 58 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">-95.3941 24.7862 141.8878 84.4683 -155.3514 -38.2498 -95.6824 141.6761 24.5348 84.4549 -38.1866 -155.3279 -2.4201 177.6307 177.4363 -2.5129 1.2241 -177.7279 -2.7865 178.2409 176.2575 0.0665 -2.9185 -178.9621 173.3612 -2.6824 179.8197 -0.3266 179.8514 62.7239 -62.7164 59.6811 -57.4464 177.1134 -56.8677 -173.9952 60.5646 -178.6256 64.1907 -61.1901 -55.4336 -172.6173 62.0019 61.1417 -56.042 178.5772 179.9676 -0.3157 -0.0813 179.6354 179.6881 -0.5016 -0.2629 179.5474 -4.3355 176.0906 173.4002 -6.1737 2.3475 -178.7193 -175.5406 3.3926 179.7015 -3.0607 -2.6084 174.6293 3.0066 -178.2779 -177.3848 1.3307 138.156 -45.7344 -41.4284 134.6812 0.3192 179.8809 -179.4041 0.1576 0.3793 -179.874 -179.4356 0.3111 177.2845 -1.6282 -1.7104 179.3769 0.6815 -177.9943 179.6063 0.9305 -171.849 7.6622 9.1858 -171.3029 -0.2068 -179.7767 179.5752 0.0053 -0.1409 -179.8859 -179.9271 0.328 0.5036 -179.3578 -179.7198 0.4188 179.7739 0.789 0.2587 -178.7262 -179.9019 -0.0925 -0.3729 179.4365 0.099 179.1782 -177.1457 1.9335 -0.8286 -179.5186 178.0315 -0.6584 1.6694 -179.6335 -177.4116 1.2855 0.0465 -179.7007 179.0525 -0.6948 0.1822 -179.8271 -179.6206 0.3701 -0.2426 179.9284 179.5036 -0.3254 0.129 179.9578 -179.8617</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="8.559082"
                                 y3="-0.355801"
                                 z3="3.834694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="9.403405"
                                 y3="0.898608"
                                 z3="-3.108286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.150389"
                                 y3="0.872254"
                                 z3="1.932002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="7.185053"
                                 y3="-0.346337"
                                 z3="0.054033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.632832"
                                 y3="0.35541"
                                 z3="-0.44071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.615899"
                                 y3="0.166497"
                                 z3="-0.225492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.733819"
                                 y3="0.160295"
                                 z3="0.027055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="7.746517"
                                 y3="0.181962"
                                 z3="1.326571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="8.129347"
                                 y3="-0.341286"
                                 z3="-1.088703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.792838"
                                 y3="-0.233042"
                                 z3="-0.193203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.496583"
                                 y3="1.583026"
                                 z3="-0.362665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.932866"
                                 y3="0.484029"
                                 z3="0.360026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.895044"
                                 y3="0.074842"
                                 z3="0.855478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.269611"
                                 y3="-0.519578"
                                 z3="-1.477437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.865316"
                                 y3="1.472954"
                                 z3="-0.746634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="7.864368"
                                 y3="-0.987556"
                                 z3="2.310191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.262882"
                                 y3="1.040257"
                                 z3="-1.739848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.071658"
                                 y3="-0.646735"
                                 z3="0.237798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.694274"
                                 y3="-0.614277"
                                 z3="0.664818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.003065"
                                 y3="-0.199845"
                                 z3="-0.650572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.523507"
                                 y3="0.087979"
                                 z3="0.624726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.896013"
                                 y3="-0.505561"
                                 z3="-1.693359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.911607"
                                 y3="-1.826672"
                                 z3="0.559688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.776613"
                                 y3="2.769378"
                                 z3="-0.702547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.48788"
                                 y3="2.540382"
                                 z3="-1.475027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.498424"
                                 y3="0.548831"
                                 z3="0.825822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.396113"
                                 y3="3.777952"
                                 z3="-1.397226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.763503"
                                 y3="3.660907"
                                 z3="-1.78938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.557342"
                                 y3="-0.192172"
                                 z3="-0.92442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.407992"
                                 y3="-3.122861"
                                 z3="0.363071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.211226"
                                 y3="-1.647578"
                                 z3="1.058634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.199304"
                                 y3="-4.230325"
                                 z3="0.676027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.995249"
                                 y3="-2.761198"
                                 z3="1.372796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.490844"
                                 y3="-4.051429"
                                 z3="1.184091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.746262"
                                 y3="0.644045"
                                 z3="1.161488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.110393"
                                 y3="0.990326"
                                 z3="1.759575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.78844"
                                 y3="-1.092482"
                                 z3="-1.843133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="9.12303"
                                 y3="-0.703566"
                                 z3="-0.735197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.26043"
                                 y3="0.301279"
                                 z3="1.855438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.932496"
                                 y3="-0.77044"
                                 z3="-2.303046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.529586"
                                 y3="-1.786036"
                                 z3="1.932323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.881651"
                                 y3="-1.442805"
                                 z3="2.539848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.659377"
                                 y3="1.800778"
                                 z3="-1.042698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.296404"
                                 y3="1.410507"
                                 z3="-2.134558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.29489"
                                 y3="-1.451826"
                                 z3="1.237917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.838146"
                                 y3="0.327141"
                                 z3="1.445611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.513803"
                                 y3="-0.734127"
                                 z3="-2.688992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.734958"
                                 y3="2.864836"
                                 z3="-0.390973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.536103"
                                 y3="2.427462"
                                 z3="-1.759019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.855362"
                                 y3="4.688169"
                                 z3="-1.657074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.220523"
                                 y3="4.483233"
                                 z3="-2.340801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.271423"
                                 y3="-0.493495"
                                 z3="-1.943548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.407885"
                                 y3="-3.268119"
                                 z3="-0.04157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.606912"
                                 y3="-0.639237"
                                 z3="1.192125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.994893"
                                 y3="-0.090086"
                                 z3="-1.145392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-5.809846"
                                 y3="-5.235595"
                                 z3="0.522699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.002528"
                                 y3="-2.621039"
                                 z3="1.76276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.103564"
                                 y3="-4.917436"
                                 z3="1.429803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a55" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C27H24Cl2N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">467.22109999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H24Cl2N4O/c28-14-16-33(17-15-29)22-12-10-20(11-13-22)19-30-32-27(34)24-18-26(21-6-2-1-3-7-21)31-25-9-5-4-8-23(24)25/h1-13,18-19,32H,14-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,24,25,21,22,13,14,16,17,8,9,19,29,20,23,10,11,12,15,18,26,1,2,7,5,6,4,3/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1/rA:58ClClO1NN2NN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;;s11;s10;s10;s5s11;s1s8;s2s9;s5;s12s18;;s13s20;s14s20;s18;s11;s15;s3s6s12;s24;s25s27;s7s20;s23;s23;s30;s31;s32s33;s8;s8;s9;s9;s13;s14;s16;s16;s17;s17;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s6;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1778086 0.0279884 0.0262849</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                                 x3="7.956876"
                                 y3="-1.693961"
                                 z3="1.677545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="8.554477"
                                 y3="1.55413"
                                 z3="-1.52425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.210617"
                                 y3="-0.793662"
                                 z3="0.337888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.853673"
                                 y3="-0.779314"
                                 z3="0.812089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.074446"
                                 y3="0.234918"
                                 z3="-0.577508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.642156"
                                 y3="0.006992"
                                 z3="0.709593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.964057"
                                 y3="0.379218"
                                 z3="-1.676017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.180132"
                                 y3="-1.845401"
                                 z3="0.762862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.660524"
                                 y3="2.410296"
                                 z3="-0.864132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.327162"
                                 y3="2.15553"
                                 z3="-1.814684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.538613"
                                 y3="0.088788"
                                 z3="0.91297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.206218"
                                 y3="3.376081"
                                 z3="-1.715378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.541988"
                                 y3="3.240381"
                                 z3="-2.208625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.630858"
                                 y3="0.316261"
                                 z3="-0.784701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.883027"
                                 y3="-2.774116"
                                 z3="1.798195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-7.449217"
                                 y3="-1.923099"
                                 z3="0.124535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.824787"
                                 y3="-3.753661"
                                 z3="2.178889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-8.387661"
                                 y3="-2.902816"
                                 z3="0.503698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-8.080238"
                                 y3="-3.825274"
                                 z3="1.532782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.953599"
                                 y3="0.192309"
                                 z3="1.286183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.37159"
                                 y3="0.372347"
                                 z3="2.05911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.845013"
                                 y3="-0.436151"
                                 z3="-2.067199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="9.196505"
                                 y3="-0.429492"
                                 z3="-0.924014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.410414"
                                 y3="-0.262697"
                                 z3="1.894483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.992706"
                                 y3="0.432483"
                                 z3="-2.390356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="8.586335"
                                 y3="-2.285303"
                                 z3="0.995971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.952272"
                                 y3="-2.133996"
                                 z3="1.75238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="9.082007"
                                 y3="2.072578"
                                 z3="-0.709866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.652881"
                                 y3="2.111967"
                                 z3="-1.814588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.485759"
                                 y3="-1.552207"
                                 z3="1.490709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.967313"
                                 y3="-0.109637"
                                 z3="1.563789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.559405"
                                 y3="0.55762"
                                 z3="-2.680504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.653296"
                                 y3="2.55506"
                                 z3="-0.459306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.36279"
                                 y3="2.037482"
                                 z3="-2.147376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.612125"
                                 y3="4.252675"
                                 z3="-1.996044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.952213"
                                 y3="4.002908"
                                 z3="-2.879455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.28634"
                                 y3="0.48572"
                                 z3="-1.826803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-4.925718"
                                 y3="-2.733704"
                                 z3="2.327687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.670903"
                                 y3="-1.198066"
                                 z3="-0.663919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.876133"
                                 y3="0.448511"
                                 z3="-1.048919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.580028"
                                 y3="-4.457497"
                                 z3="2.981996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.359235"
                                 y3="-2.949641"
                                 z3="-0.000892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.810004"
                                 y3="-4.587189"
                                 z3="1.82871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a55" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C27H24Cl2N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">467.22109999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H24Cl2N4O/c28-14-16-33(17-15-29)22-12-10-20(11-13-22)19-30-32-27(34)24-18-26(21-6-2-1-3-7-21)31-25-9-5-4-8-23(24)25/h1-13,18-19,32H,14-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,24,25,21,22,13,14,16,17,8,9,19,29,20,23,10,11,12,15,18,26,1,2,7,5,6,4,3/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1/rA:58ClClO1NN2NN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;;s11;s10;s10;s5s11;s1s8;s2s9;s5;s12s18;;s13s20;s14s20;s18;s11;s15;s3s6s12;s24;s25s27;s7s20;s23;s23;s30;s31;s32s33;s8;s8;s9;s9;s13;s14;s16;s16;s17;s17;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s6;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1828979 0.0272123 0.0244524</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= 353 353 353 353 353 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 33930 NPrTT= 171604 LenC2= 21149 LenP2D= 62730.</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= 404 RedAO= T EigKep= 5.18D-04 NBF= 404</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</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= 346 346 348 348 348 MxSgAt= 58 MxSgA2= 58.</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">-2255.17862145248</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.08987811656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088743335918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.43401892743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.344140810869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.53387234500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099853417566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64004187670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106169531700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64434115064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004299273943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64624220021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001901049567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64663693119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000394730981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64668244230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045511109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64687587232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193430019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64689241328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016540958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64687736277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015050506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64689878313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021420364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64689944828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000665148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64689946073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64689946125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64689946135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64689946132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-2255.64689946</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.247694471347e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.179408962271e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.040119306385e+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=      513162 IEndB=      513162 NGot=   939524096 MDV=   939191195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939191195 LenY=   939027538</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.90345767e-01 -4.70516617e-01 -1.60595112e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">17 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.014518549 0.009623849 0.034294328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023880181 0.000458203 -0.029623810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022576450 0.019390775 0.069125773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006499270 0.017921453 -0.002333035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009110786 0.012666075 -0.006575538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003680255 0.003640427 0.010274882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393563 0.001110483 0.003349453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004900787 -0.001850482 -0.004862422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004051422 -0.016766831 0.003907709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017243837 -0.006941752 0.001166291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004501270 0.002596677 -0.000235875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014524740 0.009804257 -0.000387418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001499033 0.001363486 0.005068275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004023292 -0.001151830 -0.003887207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015122526 -0.003567104 -0.002600508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011121194 -0.013270012 -0.020660358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021739512 0.008125530 0.021090981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007019522 -0.008446363 0.006257670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014346622 -0.012347931 -0.000382024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018532836 -0.001174851 -0.006706027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003804898 0.004434511 0.011925649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000892413 -0.001237751 -0.005498038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006786508 0.010079053 -0.003337578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010549409 -0.011801297 0.009193128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009457244 -0.017410985 0.005490374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016907684 -0.021471915 -0.073701284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005063804 0.014412359 -0.008658013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007415542 0.016869010 -0.005983985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017082277 -0.000103663 0.003152727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005656500 -0.001847400 0.001256741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005892091 0.006870839 -0.000080467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003779061 -0.009957606 -0.001556954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009111486 0.003425249 0.003176927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005452148 -0.009588065 0.002238877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004088824 -0.005006296 -0.000874939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003693692 -0.005065325 -0.002545025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004811738 0.006558741 0.004348394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005250320 0.004010186 -0.001658560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000235758 -0.000470977 0.003106841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001011814 -0.000405682 -0.002859691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001141876 0.003947789 -0.000854504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002592854 0.003379679 -0.001927459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076616 -0.003136293 -0.000013807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002961744 -0.003375085 0.001789022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001585501 -0.000756567 0.001369808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001143451 -0.000406722 -0.002051601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002075918 -0.000764445 -0.003894253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003009416 0.000817222 0.000652213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001331081 -0.001343636 0.000273020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002645368 0.002644576 -0.000342440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201511 0.002208999 -0.001792450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006246270 -0.000448168 -0.003977200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004647835 -0.000159881 -0.002036818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000726882 0.002527899 -0.000325358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003171377 -0.000865839 -0.002278626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001462484 -0.004381434 -0.000890646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004035871 0.000438533 0.001826357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002598077 -0.003803671 0.001058476</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073701284</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011415660</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">-2255.67374125566</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67375507302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013817361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67375480324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000269781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67375514644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000343206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67375516816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67375517253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67375517298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67375517304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67375517296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000075</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">-2255.67375517</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.246421068566e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.171161958887e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.999521515409e+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=      513162 IEndB=      513162 NGot=   939524096 MDV=   939191195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939191195 LenY=   939027538</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="404">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404</array>
                     <array dataType="xsd:string" dictRef="x:label" size="404">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 07:14:01 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">Cl Cl O N N N N C C C C C C C C C C C C C C C C C C C C C C C 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>
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                     </list>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">7.52343640e-01 3.44952607e-01 -1.70038994e+00</array>
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                         units="nonsi:debye">0.7523436 0.3449526 -1.7003899</array>
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000001615 0.000000629 -0.000003321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">-0.000000410 0.000002269 0.000003698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000000931 -0.000001198 0.000002772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000001006 0.000001048 0.000004208</array>
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                  </atom>
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                        id="a2"
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                        y3="1.62132994"
                        z3="-3.01647561"/>
                  <atom elementType="O"
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                        y3="-0.23497932"
                        z3="2.10188346"/>
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                        y3="-0.01267031"
                        z3="-0.0407086"/>
                  <atom elementType="N"
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                        x3="-5.65718559"
                        y3="0.14323513"
                        z3="-0.53686716"/>
                  <atom elementType="N"
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                        z3="-0.07830922"/>
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                        y3="0.19045766"
                        z3="0.22279293"/>
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                        y3="-0.20197531"
                        z3="1.29399848"/>
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                        z3="-1.18171626"/>
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                        z3="-1.50976079"/>
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                        x3="-4.80355533"
                        y3="1.15766459"
                        z3="-0.92911748"/>
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                        z3="-0.57750822"/>
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                        z3="-1.81468367"/>
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                        x3="-1.53861305"
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                        x3="-3.20621824"
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                        z3="-1.71537762"/>
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                        x3="-4.54198794"
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                        x3="-5.88302704"
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                        x3="-8.38766073"
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                        x3="-8.08023845"
                        y3="-3.82527383"
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                        id="a56"
                        x3="-6.58002825"
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                        id="a57"
                        x3="-9.35923474"
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                        z3="-0.00089193"/>
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                        id="a58"
                        x3="-8.81000422"
                        y3="-4.58718939"
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               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a55" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">467.22109999999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H24Cl2N4O/c28-14-16-33(17-15-29)22-12-10-20(11-13-22)19-30-32-27(34)24-18-26(21-6-2-1-3-7-21)31-25-9-5-4-8-23(24)25/h1-13,18-19,32H,14-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,24,25,21,22,13,14,16,17,8,9,19,29,20,23,10,11,12,15,18,26,1,2,7,5,6,4,3/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1/rA:58ClClO1NN2NN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;;s11;s10;s10;s5s11;s1s8;s2s9;s5;s12s18;;s13s20;s14s20;s18;s11;s15;s3s6s12;s24;s25s27;s7s20;s23;s23;s30;s31;s32s33;s8;s8;s9;s9;s13;s14;s16;s16;s17;s17;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s6;s32;s33;s34;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228939</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H24Cl2N4O)]</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>
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                        id="a1"
                        x3="8.73429"
                        y3="-1.87647"
                        z3="3.38965"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="9.71203"
                        y3="1.62133"
                        z3="-3.01648"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.27703"
                        y3="-0.23498"
                        z3="2.10188"/>
                  <atom elementType="N"
                        id="a4"
                        x3="7.3247"
                        y3="-0.01267"
                        z3="-0.04071"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.65719"
                        y3="0.14324"
                        z3="-0.53687"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.56274"
                        y3="0.28694"
                        z3="-0.07831"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.78676"
                        y3="0.19046"
                        z3="0.22279"/>
                  <atom elementType="C"
                        id="a8"
                        x3="7.92228"
                        y3="-0.20198"
                        z3="1.2940"/>
                  <atom elementType="C"
                        id="a9"
                        x3="8.25267"
                        y3="0.08235"
                        z3="-1.18172"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.92874"
                        y3="0.07096"
                        z3="-0.22014"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.42854"
                        y3="1.26394"
                        z3="-0.47071"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.95761"
                        y3="0.20864"
                        z3="0.39703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.02839"
                        y3="-0.07654"
                        z3="0.88651"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.3569"
                        y3="0.30453"
                        z3="-1.50976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.80356"
                        y3="1.15767"
                        z3="-0.92912"/>
                  <atom elementType="C"
                        id="a16"
                        x3="7.95688"
                        y3="-1.69396"
                        z3="1.67755"/>
                  <atom elementType="C"
                        id="a17"
                        x3="8.55448"
                        y3="1.55413"
                        z3="-1.52425"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.21062"
                        y3="-0.79366"
                        z3="0.33789"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.85367"
                        y3="-0.77931"
                        z3="0.81209"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.07445"
                        y3="0.23492"
                        z3="-0.57751"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.64216"
                        y3="0.00699"
                        z3="0.70959"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.96406"
                        y3="0.37922"
                        z3="-1.67602"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.18013"
                        y3="-1.8454"
                        z3="0.76286"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.66052"
                        y3="2.4103"
                        z3="-0.86413"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.32716"
                        y3="2.15553"
                        z3="-1.81468"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.53861"
                        y3="0.08879"
                        z3="0.91297"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.20622"
                        y3="3.37608"
                        z3="-1.71538"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.54199"
                        y3="3.24038"
                        z3="-2.20863"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.63086"
                        y3="0.31626"
                        z3="-0.7847"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.88303"
                        y3="-2.77412"
                        z3="1.7982"/>
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                        id="a31"
                        x3="-7.44922"
                        y3="-1.9231"
                        z3="0.12454"/>
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                        id="a32"
                        x3="-6.82479"
                        y3="-3.75366"
                        z3="2.17889"/>
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                        id="a33"
                        x3="-8.38766"
                        y3="-2.90282"
                        z3="0.5037"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-8.08024"
                        y3="-3.82527"
                        z3="1.53278"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.9536"
                        y3="0.19231"
                        z3="1.28618"/>
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                        id="a36"
                        x3="7.37159"
                        y3="0.37235"
                        z3="2.05911"/>
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                        id="a37"
                        x3="7.84501"
                        y3="-0.43615"
                        z3="-2.0672"/>
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                        id="a38"
                        x3="9.19651"
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                        z3="-0.92401"/>
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                        id="a39"
                        x3="5.41041"
                        y3="-0.2627"
                        z3="1.89448"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.99271"
                        y3="0.43248"
                        z3="-2.39036"/>
                  <atom elementType="H"
                        id="a41"
                        x3="8.58634"
                        y3="-2.2853"
                        z3="0.99597"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.95227"
                        y3="-2.1340"
                        z3="1.75238"/>
                  <atom elementType="H"
                        id="a43"
                        x3="9.08201"
                        y3="2.07258"
                        z3="-0.70987"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.65288"
                        y3="2.11197"
                        z3="-1.81459"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.48576"
                        y3="-1.55221"
                        z3="1.49071"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.96731"
                        y3="-0.10964"
                        z3="1.56379"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.55941"
                        y3="0.55762"
                        z3="-2.6805"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.6533"
                        y3="2.55506"
                        z3="-0.45931"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.36279"
                        y3="2.03748"
                        z3="-2.14738"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.61213"
                        y3="4.25267"
                        z3="-1.99604"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.95221"
                        y3="4.00291"
                        z3="-2.87946"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.28634"
                        y3="0.48572"
                        z3="-1.8268"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.92572"
                        y3="-2.7337"
                        z3="2.32769"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.6709"
                        y3="-1.19807"
                        z3="-0.66392"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.87613"
                        y3="0.44851"
                        z3="-1.04892"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.58003"
                        y3="-4.4575"
                        z3="2.9820"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-9.35923"
                        y3="-2.94964"
                        z3="-0.00089"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-8.8100"
                        y3="-4.58719"
                        z3="1.82871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a55" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a54" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
               </bondArray>
               <formula concise="C27H24Cl2N4O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">467.22109999999964</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/C27H24Cl2N4O/c28-14-16-33(17-15-29)22-12-10-20(11-13-22)19-30-32-27(34)24-18-26(21-6-2-1-3-7-21)31-25-9-5-4-8-23(24)25/h1-13,18-19,32H,14-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,24,25,21,22,13,14,16,17,8,9,19,29,20,23,10,11,12,15,18,26,1,2,7,5,6,4,3/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1/rA:58ClClO1NN2NN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;;s11;s10;s10;s5s11;s1s8;s2s9;s5;s12s18;;s13s20;s14s20;s18;s11;s15;s3s6s12;s24;s25s27;s7s20;s23;s23;s30;s31;s32s33;s8;s8;s9;s9;s13;s14;s16;s16;s17;s17;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s6;s32;s33;s34;/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-2871.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=000228939-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228939</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="58">34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="58">3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000100 0.000034 0.076373 0.022718</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">-1.038004e-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">3210.0032494465</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">936</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">128</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C27H24Cl2N4O</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="7.600065"
                                 y3="4.126621"
                                 z3="-1.01291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="8.993708"
                                 y3="-2.750159"
                                 z3="1.222412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.238792"
                                 y3="1.374823"
                                 z3="-1.464276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.417643"
                                 y3="0.319442"
                                 z3="0.14264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-6.50544"
                                 y3="-1.018082"
                                 z3="0.072466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.428206"
                                 y3="-0.458413"
                                 z3="-0.232189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.097415"
                                 y3="-0.089214"
                                 z3="-0.349693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="6.962171"
                                 y3="1.418365"
                                 z3="-0.676035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="7.382763"
                                 y3="-0.474093"
                                 z3="0.924235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.036101"
                                 y3="0.04039"
                                 z3="0.179972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.210382"
                                 y3="-1.627588"
                                 z3="-0.694634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.835862"
                                 y3="-0.236494"
                                 z3="-0.580688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.096059"
                                 y3="0.84984"
                                 z3="-0.539858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.518856"
                                 y3="-1.057502"
                                 z3="0.936131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.575454"
                                 y3="-1.961239"
                                 z3="-0.32401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.886731"
                                 y3="2.759655"
                                 z3="0.078669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="7.791192"
                                 y3="-1.749634"
                                 z3="0.16218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.147581"
                                 y3="0.290976"
                                 z3="0.098924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.807081"
                                 y3="0.700481"
                                 z3="-0.220033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.210571"
                                 y3="-0.518551"
                                 z3="0.254309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.724147"
                                 y3="0.573256"
                                 z3="-0.504026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.13946"
                                 y3="-1.320807"
                                 z3="0.970203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-7.196573"
                                 y3="1.275718"
                                 z3="0.494674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.357022"
                                 y3="-2.672341"
                                 z3="-1.183536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.005798"
                                 y3="-3.32689"
                                 z3="-0.386689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.44357"
                                 y3="0.302667"
                                 z3="-0.835535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.81252"
                                 y3="-3.992692"
                                 z3="-1.249389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.139379"
                                 y3="-4.326561"
                                 z3="-0.832296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.782195"
                                 y3="-0.818375"
                                 z3="0.312104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.991931"
                                 y3="2.679655"
                                 z3="0.395775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-8.448848"
                                 y3="0.804408"
                                 z3="0.978149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.007169"
                                 y3="3.583726"
                                 z3="0.774317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-9.460746"
                                 y3="1.707771"
                                 z3="1.357998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-9.245216"
                                 y3="3.103588"
                                 z3="1.259545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.017116"
                                 y3="1.199261"
                                 z3="-0.917341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.428612"
                                 y3="1.496061"
                                 z3="-1.639248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.967695"
                                 y3="-0.740273"
                                 z3="1.91215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="8.282726"
                                 y3="0.136537"
                                 z3="1.115066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.435345"
                                 y3="1.706133"
                                 z3="-1.129985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.187165"
                                 y3="-1.714709"
                                 z3="1.499614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.49529"
                                 y3="2.757275"
                                 z3="0.995237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.853449"
                                 y3="3.059807"
                                 z3="0.30383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.327891"
                                 y3="-1.524381"
                                 z3="-0.771368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.937354"
                                 y3="-2.413045"
                                 z3="-0.03581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.511092"
                                 y3="1.750644"
                                 z3="-0.167147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.018425"
                                 y3="1.201419"
                                 z3="-1.057228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.776989"
                                 y3="-2.170647"
                                 z3="1.562614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.354665"
                                 y3="-2.428414"
                                 z3="-1.551133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.036818"
                                 y3="-3.542148"
                                 z3="-0.090367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.153772"
                                 y3="-4.777192"
                                 z3="-1.637652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.478482"
                                 y3="-5.366758"
                                 z3="-0.884693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.480207"
                                 y3="-1.683675"
                                 z3="0.939357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.049906"
                                 y3="3.081425"
                                 z3="0.008985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.598955"
                                 y3="-0.277238"
                                 z3="1.041298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.701764"
                                 y3="-1.266531"
                                 z3="0.349635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.833074"
                                 y3="4.661805"
                                 z3="0.686506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-10.418149"
                                 y3="1.32685"
                                 z3="1.730876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-10.032137"
                                 y3="3.806858"
                                 z3="1.554186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a55" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a50" order="S"/>
                           <bond atomRefs2="a28 a51" order="S"/>
                           <bond atomRefs2="a29 a52" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a53" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a54" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                        </bondArray>
                        <formula concise="C27H24Cl2N4O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">467.22109999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H24Cl2N4O/c28-14-16-33(17-15-29)22-12-10-20(11-13-22)19-30-32-27(34)24-18-26(21-6-2-1-3-7-21)31-25-9-5-4-8-23(24)25/h1-13,18-19,32H,14-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:34,32,33,27,28,30,31,24,25,21,22,13,14,16,17,8,9,19,29,20,23,10,11,12,15,18,26,1,2,7,5,6,4,3/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1/rA:58ClClO1NN2NN2CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s4;;s11;s10;s10;s5s11;s1s8;s2s9;s5;s12s18;;s13s20;s14s20;s18;s11;s15;s3s6s12;s24;s25s27;s7s20;s23;s23;s30;s31;s32s33;s8;s8;s9;s9;s13;s14;s16;s16;s17;s17;s19;s21;s22;s24;s25;s27;s28;s29;s30;s31;s6;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1828979 0.0272123 0.0244524</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= 33930 NPrTT= 171604 LenC2= 21149 LenP2D= 62730.</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= 404 RedAO= T EigKep= 5.18D-04 NBF= 404</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</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= 348 348 348 348 348 MxSgAt= 58 MxSgA2= 58.</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">-2255.21612433162</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.31979165166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103667320041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.35390108290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034109431246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2254.04333744482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.310563638079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.52794112395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.484603679128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.44059564758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.087345476370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.64993518229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209339534707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67003803072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020102848432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67327352131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003235490584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67356939466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295873356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67359918920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029794535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67376054435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161355149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67377980027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019255923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67377211202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007688252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67378111010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008998089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67378146975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67378147575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67378147632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67378147656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2255.67378147647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000089</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">-2255.67378148</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.246420789540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.171161896790e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.999521147441e+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=      513826 IEndB=      513826 NGot=   402653184 MDV=   402319619</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402319619 LenY=   402155962</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 402652196 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= 500000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.53D-14 1.00D-09 XBig12= 2.11D+03 2.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.53D-14 1.00D-09 XBig12= 6.24D+02 4.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.53D-14 1.00D-09 XBig12= 1.68D+00 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.53D-14 1.00D-09 XBig12= 1.37D-03 1.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 4 Test12= 3.53D-14 1.00D-09 XBig12= 2.41D-07 3.16D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 3.53D-14 1.00D-09 XBig12= 3.70D-11 2.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.53D-14 1.00D-09 XBig12= 6.32D-15 4.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 856 with 177 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 447.24 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">719.273 -38.391 423.367 -21.454 -5.783 199.066</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1155.168 -83.938 868.341 -36.544 -52.696 369.595</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">PT13980.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 08:12:34 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-100.70190 -100.69997 -18.74513 -14.07231 -14.05539 -14.04594 -14.00306 -10.01463 -9.97334 -9.97209 -9.97170 -9.96857 -9.96768 -9.95783 -9.95344 -9.95230 -9.94370 -9.94011 -9.92442 -9.92413 -9.92411 -9.92380 -9.92375 -9.92243 -9.92000 -9.91972 -9.91889 -9.91655 -9.91655 -9.91014 -9.90995 -9.90886 -9.90722 -9.90224 -9.18049 -9.17856 -7.00623 -7.00432 -6.99269 -6.99243 -6.99075 -6.99047 -0.97138 -0.92537 -0.90108 -0.87690 -0.80408 -0.79120 -0.78988 -0.78491 -0.77639 -0.77310 -0.74889 -0.71258 -0.71126 -0.70880 -0.68864 -0.68595 -0.67563 -0.66928 -0.65951 -0.62234 -0.60156 -0.59834 -0.58822 -0.57829 -0.56865 -0.55895 -0.55208 -0.54243 -0.53960 -0.52821 -0.50663 -0.49638 -0.48879 -0.48083 -0.47377 -0.46627 -0.44807 -0.44598 -0.44269 -0.43836 -0.42431 -0.42208 -0.41718 -0.40803 -0.40539 -0.40228 -0.39964 -0.39127 -0.39030 -0.38827 -0.38767 -0.38682 -0.38156 -0.37410 -0.37319 -0.36865 -0.36557 -0.35979 -0.35831 -0.35431 -0.34619 -0.34224 -0.33841 -0.32949 -0.32710 -0.32204 -0.31287 -0.31042 -0.30763 -0.30015 -0.29010 -0.28033 -0.26998 -0.26771 -0.26632 -0.26455 -0.25602 -0.24250 -0.24240 -0.23066 -0.22812 -0.22588 -0.21532 -0.20924 -0.20691 -0.18330</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="276">-0.10777 -0.08438 -0.07250 -0.05440 -0.04723 -0.04638 -0.03737 -0.03431 -0.03078 -0.00370 0.00667 0.03514 0.04649 0.05544 0.05725 0.07406 0.07997 0.08208 0.08987 0.09165 0.09319 0.09837 0.10185 0.10245 0.10452 0.10869 0.11404 0.11712 0.12320 0.12975 0.13177 0.13377 0.13747 0.13788 0.14180 0.14531 0.14808 0.15014 0.16197 0.16769 0.16986 0.17060 0.17923 0.18721 0.19010 0.19226 0.19632 0.19967 0.20476 0.20712 0.21122 0.21667 0.21739 0.21955 0.22574 0.22985 0.23266 0.23916 0.24406 0.24648 0.25003 0.25391 0.26215 0.26347 0.26550 0.26857 0.27236 0.27922 0.27946 0.28283 0.28916 0.29368 0.29742 0.30083 0.30479 0.31088 0.31288 0.31421 0.31753 0.32224 0.32249 0.32660 0.33355 0.33589 0.33757 0.34609 0.34710 0.35079 0.35349 0.35495 0.35697 0.35914 0.36306 0.36484 0.36824 0.37094 0.37388 0.38118 0.38292 0.38646 0.38945 0.39243 0.39768 0.39893 0.39994 0.40543 0.40891 0.41233 0.41499 0.41660 0.41988 0.42420 0.42785 0.43003 0.43187 0.43784 0.44033 0.44594 0.45031 0.45579 0.46037 0.46239 0.46954 0.47579 0.48690 0.49436 0.49792 0.50318 0.50513 0.50994 0.51439 0.52277 0.54101 0.55687 0.56113 0.56667 0.57877 0.58323 0.58849 0.59884 0.60171 0.60870 0.61220 0.61418 0.62176 0.62486 0.63071 0.64030 0.64758 0.64855 0.65411 0.66235 0.67032 0.67488 0.67918 0.68288 0.68952 0.69868 0.70072 0.70202 0.70372 0.71448 0.71884 0.73759 0.75296 0.76355 0.78123 0.78635 0.80788 0.81027 0.82654 0.83521 0.84629 0.86055 0.86268 0.86546 0.89020 0.89491 0.90158 0.91319 0.92221 0.92746 0.93693 0.94371 0.94943 0.95286 0.95519 0.96542 0.97161 0.97674 0.98983 0.99278 0.99881 1.00719 1.01913 1.02461 1.02829 1.03060 1.05021 1.05631 1.07536 1.08439 1.09666 1.09874 1.10443 1.11388 1.12574 1.13327 1.14860 1.15238 1.15990 1.16308 1.18391 1.20115 1.20724 1.22187 1.23192 1.23701 1.24271 1.27754 1.29648 1.31014 1.32609 1.33826 1.40127 1.43088 1.44741 1.47041 1.47457 1.49585 1.50557 1.52161 1.54322 1.69909 5.89103 5.89231 5.89434 5.89717 5.91060 5.91270 8.64619 8.66195 22.25762 22.28062 22.41129 22.46358 22.47452 22.48120 22.52412 22.52640 22.55199 22.55899 22.56104 22.56308 22.56359 22.58854 22.60159 22.60527 22.61917 22.65591 22.67231 22.68210 22.69219 22.72296 22.73766 22.75801 22.77179 22.77742 22.79208 31.42034 31.52385 31.53050 31.56657 41.55336 217.51972 217.53761</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">Cl Cl O N N N N C C C C C C C C C C C C C C C C C C C C C C C 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="58">-0.050784 -0.053396 -0.209537 -0.166845 -0.053183 -0.405799 0.052907 -0.391241 -0.391664 0.455800 0.246250 0.200126 -0.350252 -0.365850 -0.108042 -0.583784 -0.584279 0.036933 -0.408046 0.473390 -0.403827 -0.419404 0.343906 -0.389487 -0.321797 0.110174 -0.259139 -0.230663 -0.394848 -0.368783 -0.368027 -0.249092 -0.230364 -0.237153 0.249690 0.253478 0.251210 0.250700 0.236064 0.234257 0.268429 0.294687 0.270137 0.292788 0.256199 0.282532 0.224177 0.269534 0.266119 0.232609 0.235408 0.207748 0.226189 0.279812 0.308673 0.228179 0.227158 0.230028</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl O N N N N C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.050784 -0.053396 -0.209537 -0.166845 -0.053183 -0.097127 0.052907 0.111927 0.110246 0.455800 0.246250 0.200126 -0.114188 -0.131594 -0.108042 -0.020669 -0.021354 0.036933 -0.151847 0.473390 -0.121296 -0.195228 0.343906 -0.119952 -0.055678 0.110174 -0.026530 0.004744 -0.187100 -0.142594 -0.088215 -0.020913 -0.003206 -0.007124</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">8.22190620e-01 -1.37183418e+00 1.00855129e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.19273479e+02 -3.83906991e+01 4.23367274e+02 -2.14539664e+01 -5.78255767e+00 1.99066045e+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">-2.4263 -0.0012 0.0005 0.0013 0.6693 4.2659 11.1274 12.4892 18.6346</array>
                     </module>
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</module>
