<?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">000063626</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.5918"
                        y3="1.5168"
                        z3="-2.5438"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-9.9551"
                        y3="-0.9669"
                        z3="0.0439"/>
                  <atom elementType="O" id="a3" x3="4.8569" y3="1.3997" z3="0.5136"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.8179"
                        y3="5.1938"
                        z3="1.1885"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.4670"
                        y3="5.4245"
                        z3="-0.9662"/>
                  <atom elementType="N" id="a6" x3="2.8868" y3="0.1531" z3="0.1736"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.0623"
                        y3="-2.2077"
                        z3="-0.1487"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.2693"
                        y3="-1.8833"
                        z3="-0.0834"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.2984"
                        y3="4.8077"
                        z3="0.1135"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3429"
                        y3="-1.1334"
                        z3="-0.0326"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.0902"
                        y3="-0.8996"
                        z3="0.2471"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.2756"
                        y3="0.3298"
                        z3="0.3475"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0783"
                        y3="1.3443"
                        z3="0.1314"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.4516"
                        y3="-2.1095"
                        z3="-0.0254"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.8733"
                        y3="-1.3312"
                        z3="-0.0461"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.4817"
                        y3="-0.8441"
                        z3="0.3924"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.8820"
                        y3="2.0379"
                        z3="-1.0573"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.4956"
                        y3="1.7857"
                        z3="1.3143"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.2242"
                        y3="-3.2706"
                        z3="-0.1500"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.1970"
                        y3="-1.5491"
                        z3="1.1490"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.1843"
                        y3="-1.2950"
                        z3="-1.2535"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.2390"
                        y3="-2.0079"
                        z3="0.2665"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.6112"
                        y3="-3.2207"
                        z3="-0.0059"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.0929"
                        y3="3.1880"
                        z3="-1.0635"/>
                  <atom elementType="C"
                        id="a25"
                        x3="0.7066"
                        y3="2.9359"
                        z3="1.3081"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.1857"
                        y3="-1.7330"
                        z3="1.1367"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.1984"
                        y3="-1.4788"
                        z3="-1.2657"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.5052"
                        y3="3.6371"
                        z3="0.1191"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.8834"
                        y3="-1.6979"
                        z3="-0.0706"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.9924"
                        y3="-0.8118"
                        z3="0.0342"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.4646"
                        y3="-0.8496"
                        z3="0.0364"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.1744"
                        y3="0.3333"
                        z3="0.1672"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.1124"
                        y3="-2.0680"
                        z3="-0.0920"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-7.5688"
                        y3="0.2969"
                        z3="0.1698"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-7.5067"
                        y3="-2.1043"
                        z3="-0.0895"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-8.2350"
                        y3="-0.9219"
                        z3="0.0414"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.9923"
                        y3="0.0921"
                        z3="0.6003"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.6483"
                        y3="1.2486"
                        z3="2.2467"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.7467"
                        y3="-4.2255"
                        z3="-0.3568"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.7320"
                        y3="-1.5782"
                        z3="2.0944"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.7088"
                        y3="-1.1298"
                        z3="-2.1904"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.3185"
                        y3="-1.9682"
                        z3="0.3787"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.2002"
                        y3="-4.1278"
                        z3="-0.1041"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.9476"
                        y3="3.7208"
                        z3="-2.0009"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.2649"
                        y3="3.2560"
                        z3="2.2483"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.7103"
                        y3="-1.9036"
                        z3="2.0733"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.7326"
                        y3="-1.4511"
                        z3="-2.2118"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.5232"
                        y3="0.1852"
                        z3="0.1382"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.6667"
                        y3="1.2884"
                        z3="0.2680"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.5694"
                        y3="-3.0030"
                        z3="-0.1953"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.1233"
                        y3="1.2262"
                        z3="0.2725"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.0127"
                        y3="-3.0612"
                        z3="-0.1905"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
               </bondArray>
               <formula concise="C 27 H 16 Cl 2 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">499.2198999999996</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/C27H16Cl2N4O3/c28-19-9-5-17(6-10-19)16-30-20-11-7-18(8-12-20)26-31-24-4-2-1-3-22(24)27(34)32(26)25-14-13-21(33(35)36)15-23(25)29/h1-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,16,19,32,33,20,21,34,35,26,27,25,18,24,30,31,15,36,29,28,11,17,14,13,10,12,2,1,8,7,6,9,3,4,5/E:(5,6)(7,8)(9,10)(11,12)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1,35.1,36.1/rA:52ClClO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s3s6s11;s6;s7s11;s10;s11;s1s13;s13;s14;s15;s15;s16;s19s22;s17;s18;s20;s21;s9s24s25;s8s26s27;s8;s30;s31;s31;s32;s33;s2s34s35;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s32;s33;s34;s35;/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-30038.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=000063626.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000063626</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 35 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 34.9688527 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 3 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 4 5 6 6 6 7 7 8 8 9 10 11 11 11 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 30 30 31 31 32 32 33 33 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">17 36 12 9 9 10 12 13 10 14 29 30 28 15 12 14 16 17 18 19 20 21 22 37 24 25 38 23 39 26 40 27 41 23 42 43 28 44 28 45 29 46 29 47 31 48 32 33 34 49 35 50 36 51 36 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.7277 1.7207 1.2289 1.2548 1.2548 1.4119 1.4108 1.4403 1.2981 1.3982 1.3983 1.298 1.4199 1.4829 1.4782 1.395 1.4002 1.3902 1.3905 1.4002 1.3904 1.3906 1.3942 1.0865 1.3948 1.3948 1.0868 1.3954 1.0875 1.3949 1.0867 1.3949 1.0864 1.3926 1.086 1.086 1.3949 1.088 1.395 1.087 1.3948 1.087 1.3948 1.0868 1.4727 1.1068 1.3857 1.3859 1.3949 1.0863 1.3948 1.0862 1.3949 1.087 1.3949 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 10 12 10 29 4 4 5 6 6 7 12 12 14 3 3 6 6 6 17 7 7 11 10 10 20 11 11 22 1 1 13 13 13 25 14 14 23 15 15 26 15 15 27 16 16 23 19 19 22 17 17 28 18 18 28 20 20 29 21 21 29 9 9 24 8 8 26 8 8 31 30 30 32 31 31 34 31 31 35 32 32 36 33 33 36 2 2 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">12 13 13 14 30 5 28 28 7 15 15 14 16 16 6 11 11 17 18 18 11 19 19 20 21 21 22 37 37 13 24 24 25 38 38 23 39 39 26 40 40 27 41 41 23 42 42 22 43 43 28 44 44 28 45 45 29 46 46 29 47 47 24 25 25 26 27 27 31 48 48 32 33 33 34 49 49 35 50 50 36 51 51 36 52 52 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">120.7548 122.214 116.9128 118.9889 116.2228 122.0229 118.9862 118.9909 123.6181 120.3075 115.9767 118.8385 120.5074 120.6377 126.2545 118.2025 115.4648 121.1285 118.2186 120.6528 122.2092 118.8273 118.9475 119.6783 119.699 120.6226 119.8255 121.404 118.7703 121.8156 118.5091 119.6753 119.6708 120.9346 119.3943 120.6388 120.1843 119.1764 119.6852 120.8325 119.4823 119.6885 120.8998 119.4111 119.9853 120.0043 120.0102 119.965 119.9934 120.0415 120.0056 118.8938 121.1007 119.9975 117.9599 122.0427 120.0085 119.4381 120.5534 120.0006 119.4368 120.5625 120.0365 119.9654 119.998 120.0231 119.9824 119.9945 122.4015 121.0618 116.5367 119.3597 119.3212 121.319 119.3376 121.3245 119.3379 119.3398 122.1365 118.5237 120.0039 119.1962 120.7999 120.0041 119.2105 120.7854 120.0096 119.9948 119.9956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">12 12 13 13 10 10 13 13 10 10 12 12 14 14 10 10 30 30 29 29 4 4 5 5 6 6 7 7 14 14 16 16 12 12 16 16 12 12 14 14 6 6 18 18 6 6 17 17 7 7 11 11 10 10 21 21 10 10 20 20 11 11 37 37 1 1 13 13 13 13 38 38 14 14 39 39 15 15 40 40 15 15 41 41 16 16 42 42 17 17 44 44 18 18 45 45 20 20 46 46 21 21 47 47 8 8 48 48 30 30 33 33 30 30 32 32 31 31 49 49 31 31 50 50 32 32 51 51 33 33 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">10 10 10 10 12 12 12 12 13 13 13 13 10 10 14 14 29 29 30 30 28 28 28 28 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">7 15 7 15 3 11 3 11 17 18 17 18 6 15 11 19 26 27 31 48 24 25 24 25 20 21 20 21 3 6 3 6 7 19 7 19 22 37 22 37 1 24 1 24 25 38 25 38 23 39 23 39 26 40 26 40 27 41 27 41 23 42 23 42 28 44 28 44 28 45 28 45 22 43 22 43 29 46 29 46 29 47 29 47 19 43 19 43 9 25 9 25 9 24 9 24 8 27 8 27 8 26 8 26 32 33 32 33 34 49 34 49 35 50 35 50 36 51 36 51 36 52 36 52 2 35 2 35 2 34 2 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">-3.8727 172.3862 172.048 -11.693 178.8766 2.1704 2.7468 -173.9594 -89.981 89.9989 86.0879 -93.9322 1.9999 -174.4075 1.4121 179.942 89.9943 -90.054 179.9481 -0.0169 179.9791 -0.0074 -0.0378 179.9758 -86.5443 93.3581 89.9906 -90.107 -176.0102 0.9761 2.524 179.5104 -2.855 178.6169 178.6127 0.0846 -178.6241 1.2159 -0.1164 179.7236 -0.0408 179.9866 179.9798 0.0072 -179.9936 0.1942 -0.0136 -179.8258 -178.6533 1.0839 -0.0748 179.6624 179.8953 -0.1078 -0.0062 179.9907 -179.8902 0.393 0.0113 -179.7055 0.137 -179.9967 -179.7072 0.1591 -179.9721 0.038 0.0014 -179.9884 0.0115 -179.9845 179.8266 -0.1694 0.0969 179.9661 -179.6429 0.2262 0.0026 179.9668 -179.9944 -0.0302 -0.0129 -179.9148 179.7082 -0.1937 -0.1276 -179.9967 -179.9938 0.1371 -179.9899 -0.0035 -0.0003 179.9861 179.9835 -0.003 -0.0208 179.9928 179.9475 -0.0042 -0.0163 -179.968 -179.9424 0.0093 -0.0415 179.9102 179.9364 -0.0428 -0.0971 179.9236 -179.9728 0.0122 0.006 179.991 179.978 -0.0209 -0.0008 -179.9997 -0.0079 -179.9974 -179.9932 0.0173 -0.0024 179.9913 179.9964 -0.0099 -179.9734 0.0047 0.0159 179.994 179.9786 0.0005 -0.015 -179.9931</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="132">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">287</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 32896 NPrTT= 169292 LenC2= 23614 LenP2D= 70216.</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= 408 RedAO= T EigKep= 3.57D-04 NBF= 408</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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 22 out of a maximum of 287</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="150">0.00496 0.00885 0.01135 0.01349 0.01431 0.01472 0.01661 0.01692 0.01786 0.01869 0.01910 0.01947 0.02000 0.02037 0.02062 0.02116 0.02120 0.02124 0.02138 0.02152 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02161 0.02164 0.02166 0.02171 0.02175 0.02180 0.02181 0.02183 0.02186 0.02195 0.02208 0.02215 0.02222 0.02250 0.02257 0.02265 0.02364 0.02434 0.02937 0.03821 0.04259 0.04335 0.09771 0.13693 0.15214 0.15584 0.15951 0.15991 0.15997 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16006 0.16008 0.16019 0.16042 0.17762 0.20504 0.21847 0.22001 0.22064 0.22257 0.22306 0.22506 0.22733 0.23128 0.23405 0.23965 0.24142 0.24372 0.24511 0.24648 0.24818 0.24865 0.24944 0.24982 0.24997 0.25010 0.25029 0.25122 0.25227 0.25489 0.25870 0.26260 0.28761 0.32770 0.32960 0.33188 0.34012 0.34702 0.35049 0.35104 0.35144 0.35159 0.35165 0.35170 0.35181 0.35190 0.35209 0.35228 0.35238 0.35257 0.35271 0.35287 0.35319 0.36352 0.39172 0.39780 0.41439 0.41948 0.42208 0.42463 0.42568 0.42594 0.42881 0.42975 0.43064 0.44648 0.45479 0.45890 0.46008 0.46171 0.46397 0.46466 0.46486 0.46512 0.46568 0.46618 0.46737 0.46886 0.47088 0.47325 0.47556 0.47846 0.49537 0.52679 0.65180 0.67986 0.77691 0.81480 0.89381</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.44633831D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00138944 0.00000144 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000071 0.00000048 0.00000048</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="277">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000100 0.000015 0.006020 0.001390</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.844676e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">1 2 3 4 5 6 6 6 7 7 8 8 9 10 11 11 11 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 30 30 31 31 32 32 33 33 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">17 36 12 9 9 10 12 13 10 14 29 30 28 15 12 14 16 17 18 19 20 21 22 37 24 25 38 23 39 26 40 27 41 23 42 43 28 44 28 45 29 46 29 47 31 48 32 33 34 49 35 50 36 51 36 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="56">1.8085 1.8197 1.2612 1.2902 1.2899 1.4254 1.4529 1.4462 1.3256 1.4028 1.4143 1.3111 1.4866 1.4879 1.4702 1.4314 1.4191 1.4165 1.4149 1.4227 1.4206 1.4226 1.4046 1.0947 1.4028 1.4058 1.094 1.4045 1.094 1.4048 1.0944 1.4046 1.0939 1.4243 1.0949 1.0954 1.4106 1.0925 1.4106 1.0923 1.4274 1.0959 1.4227 1.094 1.4705 1.1111 1.4217 1.4241 1.4103 1.0968 1.4066 1.0943 1.409 1.0934 1.4129 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">10 10 12 10 29 4 4 5 6 6 7 12 12 14 3 3 6 6 6 17 7 7 11 10 10 20 11 11 22 1 1 13 13 13 25 14 14 23 15 15 26 15 15 27 16 16 23 19 19 22 17 17 28 18 18 28 20 20 29 21 21 29 9 9 24 8 8 26 8 8 31 30 30 32 31 31 34 31 31 35 32 32 36 33 33 36 2 2 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">12 13 13 14 30 5 28 28 7 15 15 14 16 16 6 11 11 17 18 18 11 19 19 20 21 21 22 37 37 13 24 24 25 38 38 23 39 39 26 40 40 27 41 41 23 42 42 22 43 43 28 44 44 28 45 45 29 46 46 29 47 47 24 25 25 26 27 27 31 48 48 32 33 33 34 49 49 35 50 50 36 51 51 36 52 52 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">122.0381 122.3865 114.9804 119.5016 121.8656 124.3749 117.7006 117.9244 122.2921 119.7176 117.9891 119.7472 119.8919 120.3188 120.1268 125.605 114.2208 121.7071 119.2191 118.9713 122.0231 118.7418 119.2198 118.2565 122.7961 118.7638 119.8481 118.3581 121.7929 119.9787 118.5579 121.428 120.9659 118.6015 120.4302 119.976 118.1155 121.9055 120.8854 118.4395 120.6671 120.513 120.3646 119.0265 120.0147 120.1013 119.8841 120.6212 119.738 119.6402 117.9165 121.9675 120.1148 118.2684 121.9707 119.7562 120.2886 119.8666 119.7936 120.7286 120.9388 118.3323 118.4752 119.0802 122.4446 123.4017 117.7767 118.7011 122.1124 121.9703 115.9031 119.5663 121.3064 119.1273 120.8903 119.7723 119.3373 120.6142 118.4383 120.9474 118.4909 121.0612 120.4478 118.7898 120.9731 120.2371 118.9584 118.9542 122.0874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="131">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="131">12 12 13 13 10 10 13 13 10 10 12 12 14 14 10 10 30 30 29 29 4 4 5 5 6 6 7 7 14 14 16 16 12 12 16 16 12 12 14 14 6 6 18 18 6 6 17 17 7 7 11 11 10 10 21 21 10 10 20 20 11 11 37 37 1 1 13 13 13 13 38 38 14 14 39 39 15 15 40 40 15 15 41 41 16 16 42 42 17 17 44 44 18 18 45 45 20 20 46 46 21 21 47 47 8 8 48 48 30 30 33 33 30 30 32 32 31 31 49 49 31 31 50 50 32 32 51 51 33 33 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="131">6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="131">10 10 10 10 12 12 12 12 13 13 13 13 10 10 14 14 29 29 30 30 28 28 28 28 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 26 26 26 26 27 27 27 27 23 23 23 23 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="131">7 15 7 15 3 11 3 11 17 18 17 18 6 15 11 19 26 27 31 48 24 25 24 25 20 21 20 21 3 6 3 6 7 19 7 19 22 37 22 37 1 24 1 24 25 38 25 38 23 39 23 39 26 40 26 40 27 41 27 41 23 42 23 42 28 44 28 44 28 45 28 45 22 43 22 43 29 46 29 46 29 47 29 47 19 43 19 43 9 25 9 25 9 24 9 24 8 27 8 27 8 26 8 26 32 33 32 33 34 49 34 49 35 50 35 50 36 51 36 51 36 52 36 52 2 35 2 35 2 34 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="131">3.7119 -175.8778 -166.9969 13.4134 -178.5333 -0.8977 -7.1839 170.4516 -115.7434 67.9743 72.9408 -103.3415 -2.4733 177.1232 -1.4622 179.9731 38.577 -145.4703 -175.5189 5.9138 179.9387 -0.1016 0.0444 -179.9959 -141.4469 43.5426 38.9459 -136.0647 174.6787 -2.8059 -2.9688 179.5465 4.1689 -177.2731 -178.1938 0.3643 177.5117 -2.1515 -0.1222 -179.7854 6.1968 -175.9989 -177.512 0.2924 176.7891 -2.6406 0.4042 -179.0255 178.3357 -1.0514 -0.27 -179.6571 -178.1855 0.7911 -2.9695 176.0071 176.4391 0.0327 1.4527 -174.9538 -0.2139 179.829 179.4374 -0.5197 177.2356 -2.3664 -0.5991 179.7989 -0.7527 -179.9607 178.6665 -0.5415 -0.0633 -179.7938 179.2999 -0.4305 1.2581 178.6517 -177.6956 -0.302 1.7771 -178.0361 178.2311 -1.582 0.3096 -179.9597 -179.7332 -0.0025 -179.8095 0.2322 -0.1998 179.8419 -179.5234 0.4346 -0.2973 179.6607 177.8777 1.9603 0.4822 -175.4352 -179.6231 -3.4749 0.1949 176.343 -178.9142 1.1807 -0.2654 179.8296 -179.8057 0.2463 0.1014 -179.8466 179.8377 -0.2094 -0.0677 179.8851 -0.0461 -179.9786 179.9021 -0.0304 -0.0196 179.9585 -179.9712 0.0068 179.9531 -0.0447 -0.114 179.8882 -179.9204 0.0775 0.1014</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="131">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.5918"
                                 y3="1.5168"
                                 z3="-2.5438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-9.9551"
                                 y3="-0.9669"
                                 z3="0.0439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.8569" y3="1.3997" z3="0.5136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.8179"
                                 y3="5.1938"
                                 z3="1.1885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.4670"
                                 y3="5.4245"
                                 z3="-0.9662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="2.8868" y3="0.1531" z3="0.1736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.0623"
                                 y3="-2.2077"
                                 z3="-0.1487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.2693"
                                 y3="-1.8833"
                                 z3="-0.0834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.2984"
                                 y3="4.8077"
                                 z3="0.1135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.3429"
                                 y3="-1.1334"
                                 z3="-0.0326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.0902"
                                 y3="-0.8996"
                                 z3="0.2471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.2756"
                                 y3="0.3298"
                                 z3="0.3475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.0783"
                                 y3="1.3443"
                                 z3="0.1314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.4516"
                                 y3="-2.1095"
                                 z3="-0.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.8733"
                                 y3="-1.3312"
                                 z3="-0.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.4817"
                                 y3="-0.8441"
                                 z3="0.3924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.8820"
                                 y3="2.0379"
                                 z3="-1.0573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.4956"
                                 y3="1.7857"
                                 z3="1.3143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.2242"
                                 y3="-3.2706"
                                 z3="-0.1500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.1970"
                                 y3="-1.5491"
                                 z3="1.1490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.1843"
                                 y3="-1.2950"
                                 z3="-1.2535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.2390"
                                 y3="-2.0079"
                                 z3="0.2665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.6112"
                                 y3="-3.2207"
                                 z3="-0.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.0929"
                                 y3="3.1880"
                                 z3="-1.0635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.7066"
                                 y3="2.9359"
                                 z3="1.3081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.1857"
                                 y3="-1.7330"
                                 z3="1.1367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.1984"
                                 y3="-1.4788"
                                 z3="-1.2657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.5052"
                                 y3="3.6371"
                                 z3="0.1191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.8834"
                                 y3="-1.6979"
                                 z3="-0.0706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.9924"
                                 y3="-0.8118"
                                 z3="0.0342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.4646"
                                 y3="-0.8496"
                                 z3="0.0364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.1744"
                                 y3="0.3333"
                                 z3="0.1672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.1124"
                                 y3="-2.0680"
                                 z3="-0.0920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-7.5688"
                                 y3="0.2969"
                                 z3="0.1698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.5067"
                                 y3="-2.1043"
                                 z3="-0.0895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.2350"
                                 y3="-0.9219"
                                 z3="0.0414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.9923"
                                 y3="0.0921"
                                 z3="0.6003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.6483"
                                 y3="1.2486"
                                 z3="2.2467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.7467"
                                 y3="-4.2255"
                                 z3="-0.3568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.7320"
                                 y3="-1.5782"
                                 z3="2.0944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.7088"
                                 y3="-1.1298"
                                 z3="-2.1904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.3185"
                                 y3="-1.9682"
                                 z3="0.3787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.2002"
                                 y3="-4.1278"
                                 z3="-0.1041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.9476"
                                 y3="3.7208"
                                 z3="-2.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.2649"
                                 y3="3.2560"
                                 z3="2.2483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.7103"
                                 y3="-1.9036"
                                 z3="2.0733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.7326"
                                 y3="-1.4511"
                                 z3="-2.2118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.5232"
                                 y3="0.1852"
                                 z3="0.1382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.6667"
                                 y3="1.2884"
                                 z3="0.2680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.5694"
                                 y3="-3.0030"
                                 z3="-0.1953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.1233"
                                 y3="1.2262"
                                 z3="0.2725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.0127"
                                 y3="-3.0612"
                                 z3="-0.1905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 16 Cl 2 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">499.2198999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H16Cl2N4O3/c28-19-9-5-17(6-10-19)16-30-20-11-7-18(8-12-20)26-31-24-4-2-1-3-22(24)27(34)32(26)25-14-13-21(33(35)36)15-23(25)29/h1-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,16,19,32,33,20,21,34,35,26,27,25,18,24,30,31,15,36,29,28,11,17,14,13,10,12,2,1,8,7,6,9,3,4,5/E:(5,6)(7,8)(9,10)(11,12)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1,35.1,36.1/rA:52ClClO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s3s6s11;s6;s7s11;s10;s11;s1s13;s13;s14;s15;s15;s16;s19s22;s17;s18;s20;s21;s9s24s25;s8s26s27;s8;s30;s31;s31;s32;s33;s2s34s35;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1582246 0.0421495 0.0353186</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="276">-0.15064 -0.10084 -0.08724 -0.08268 -0.07872 -0.06450 -0.06102 -0.05291 -0.04535 -0.02159 -0.02058 -0.01422 0.01129 0.01451 0.05921 0.06300 0.07604 0.08220 0.08955 0.09193 0.09622 0.09791 0.10072 0.10324 0.11882 0.12019 0.12551 0.12779 0.12895 0.13479 0.13660 0.13888 0.14198 0.14342 0.14714 0.14860 0.15757 0.16001 0.16205 0.17196 0.17474 0.18059 0.18823 0.19091 0.19231 0.19708 0.20297 0.20580 0.21035 0.21473 0.21980 0.22929 0.23361 0.23931 0.24352 0.24539 0.24777 0.25255 0.26058 0.26609 0.26906 0.27460 0.27822 0.27961 0.28332 0.28715 0.29139 0.29348 0.29640 0.29993 0.30574 0.30933 0.31023 0.31190 0.31636 0.31875 0.32514 0.32861 0.33153 0.33658 0.33759 0.33971 0.34075 0.34312 0.34685 0.34770 0.34995 0.35532 0.35897 0.36070 0.36521 0.36984 0.37193 0.37260 0.37482 0.37719 0.38320 0.38579 0.38806 0.39310 0.39445 0.39814 0.40095 0.40174 0.40880 0.41460 0.42068 0.42229 0.42412 0.43282 0.43788 0.44078 0.44220 0.44837 0.45669 0.46076 0.46908 0.47536 0.47917 0.48626 0.49037 0.49559 0.49905 0.50842 0.51045 0.51163 0.51389 0.52282 0.53237 0.54061 0.54742 0.55696 0.56232 0.56826 0.58094 0.58209 0.58972 0.59110 0.60401 0.61159 0.61261 0.61775 0.63045 0.63182 0.63225 0.64120 0.64507 0.64740 0.65412 0.65904 0.66012 0.66564 0.67372 0.67630 0.67740 0.68105 0.68624 0.69549 0.70137 0.70980 0.71432 0.71961 0.72456 0.72500 0.72877 0.73641 0.74594 0.76530 0.76999 0.77752 0.78608 0.80803 0.81546 0.82412 0.84792 0.85342 0.87633 0.87809 0.88977 0.89055 0.89330 0.89918 0.91071 0.91392 0.92541 0.94124 0.94477 0.95804 0.96051 0.97799 0.98154 0.98339 0.99170 0.99668 1.01207 1.01705 1.01986 1.02456 1.03318 1.04479 1.05343 1.06250 1.09195 1.10717 1.11599 1.12919 1.14252 1.15960 1.16225 1.16938 1.19557 1.20491 1.21418 1.21974 1.22444 1.24951 1.29352 1.30650 1.32657 1.36197 1.36877 1.37599 1.44334 1.44743 1.46102 1.48993 1.51231 1.51732 1.52824 1.56564 1.71772 1.77375 5.85741 5.86842 5.87735 5.89028 5.89037 5.90376 8.84605 8.89258 22.23022 22.26568 22.33678 22.37491 22.48474 22.49998 22.50403 22.52523 22.54623 22.55298 22.57005 22.57156 22.57525 22.58929 22.60540 22.61927 22.65267 22.66755 22.67397 22.67938 22.69240 22.69480 22.70505 22.75635 22.78207 22.79391 22.80760 31.33663 31.53022 31.54317 31.55943 41.45093 41.56275 41.56948 217.76225 217.81684</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="408">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2708 -3.2549 0.8920</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3858</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-212.6973 -244.8548 -212.5788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.5386 0.4169 -0.6097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6797 -21.4778 10.7982 -10.5386 0.4169 -0.6097</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">380.1193 -206.4287 51.8698 87.5658 -102.6456 16.3468 63.4104 -2.3853 9.6464 -5.9324</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-28857.9459 -7943.4672 -1209.7899 -1236.0440 181.1726 -95.3667 82.3684 136.9860 76.2387 -5538.8713 -5286.6992 -1428.8764 54.1674 31.2239 -31.2912</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.041548"
                                 y3="1.50958"
                                 z3="-2.990822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-10.331584"
                                 y3="-1.826346"
                                 z3="-0.094133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.051724"
                                 y3="1.343736"
                                 z3="-0.345398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.11018"
                                 y3="5.927126"
                                 z3="0.599609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.686807"
                                 y3="6.06678"
                                 z3="-1.603958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.988102"
                                 y3="0.225276"
                                 z3="-0.16754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.848116"
                                 y3="-2.102725"
                                 z3="0.439577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.469164"
                                 y3="-1.184399"
                                 z3="-0.446474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.638773"
                                 y3="5.445779"
                                 z3="-0.474451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.255248"
                                 y3="-0.969906"
                                 z3="0.089567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.068152"
                                 y3="-1.026913"
                                 z3="0.193843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.440366"
                                 y3="0.259996"
                                 z3="-0.139609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.348332"
                                 y3="1.517466"
                                 z3="-0.278555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.247903"
                                 y3="-2.155365"
                                 z3="0.514469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.773185"
                                 y3="-0.969241"
                                 z3="-0.042601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.482414"
                                 y3="-1.13162"
                                 z3="0.245204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.360103"
                                 y3="2.252447"
                                 z3="-1.489373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.762118"
                                 y3="2.098895"
                                 z3="0.8704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.86725"
                                 y3="-3.379182"
                                 z3="0.892302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.013505"
                                 y3="-1.711661"
                                 z3="0.900732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.096627"
                                 y3="-0.34553"
                                 z3="-1.127452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="7.080415"
                                 y3="-2.347629"
                                 z3="0.614905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.267838"
                                 y3="-3.470894"
                                 z3="0.941654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.810207"
                                 y3="3.540513"
                                 z3="-1.568525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.189846"
                                 y3="3.381953"
                                 z3="0.819847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.386338"
                                 y3="-1.780168"
                                 z3="0.80544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.300037"
                                 y3="-0.437548"
                                 z3="-1.244484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.229095"
                                 y3="4.083231"
                                 z3="-0.40344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.068265"
                                 y3="-1.122833"
                                 z3="-0.262468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-4.302147"
                                 y3="-1.155043"
                                 z3="0.565558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.753133"
                                 y3="-1.315553"
                                 z3="0.388625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.609354"
                                 y3="-1.25156"
                                 z3="1.521796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.321696"
                                 y3="-1.536619"
                                 z3="-0.898171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-8.004439"
                                 y3="-1.405799"
                                 z3="1.384769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-7.711486"
                                 y3="-1.691572"
                                 z3="-1.050242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-8.533247"
                                 y3="-1.624306"
                                 z3="0.097163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.078621"
                                 y3="-0.247617"
                                 z3="-0.002877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.770736"
                                 y3="1.532508"
                                 z3="1.806333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.223346"
                                 y3="-4.231597"
                                 z3="1.127987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.545629"
                                 y3="-2.244091"
                                 z3="1.695099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.66281"
                                 y3="0.162619"
                                 z3="-1.913515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.171207"
                                 y3="-2.433845"
                                 z3="0.65319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.740666"
                                 y3="-4.416081"
                                 z3="1.229803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.817386"
                                 y3="4.116444"
                                 z3="-2.496847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.733593"
                                 y3="3.846663"
                                 z3="1.696712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.954102"
                                 y3="-2.375803"
                                 z3="1.529193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.824236"
                                 y3="0.012266"
                                 z3="-2.092893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.956198"
                                 y3="-0.983874"
                                 z3="1.607512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.182979"
                                 y3="-1.079222"
                                 z3="2.517548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.652435"
                                 y3="-1.58196"
                                 z3="-1.762828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-8.665529"
                                 y3="-1.356744"
                                 z3="2.25426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.154479"
                                 y3="-1.860937"
                                 z3="-2.035841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 16 Cl 2 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">499.2198999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H16Cl2N4O3/c28-19-9-5-17(6-10-19)16-30-20-11-7-18(8-12-20)26-31-24-4-2-1-3-22(24)27(34)32(26)25-14-13-21(33(35)36)15-23(25)29/h1-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,16,19,32,33,20,21,34,35,26,27,25,18,24,30,31,15,36,29,28,11,17,14,13,10,12,2,1,8,7,6,9,3,4,5/E:(5,6)(7,8)(9,10)(11,12)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1,35.1,36.1/rA:52ClClO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s3s6s11;s6;s7s11;s10;s11;s1s13;s13;s14;s15;s15;s16;s19s22;s17;s18;s20;s21;s9s24s25;s8s26s27;s8;s30;s31;s31;s32;s33;s2s34s35;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1348281 0.0387923 0.0321602</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= 361 361 361 361 362 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 32896 NPrTT= 169292 LenC2= 22946 LenP2D= 67962.</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= 408 RedAO= T EigKep= 4.19D-04 NBF= 408</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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= 367 367 367 367 367 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2400.37283349758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2399.73150095636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.641332541228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2398.28813673168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.443364224679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2400.12616704700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.838030315321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2398.02382114693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.102345900066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2400.96288531991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.939064172975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2400.98015349974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017268179833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.06838606695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088232567214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.07299188640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004605819445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.07787603421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004884147811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08008121269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002205178480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08043145862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350245928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08044540648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013947861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08042920017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016206311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08044938827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020188098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08043311624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016272025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08045865281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025536569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08046366558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005012770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08046453953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000873953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08046456720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08046456880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08046456933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.08046456922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000103</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">-2401.08046457</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.393845930684e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.315968699412e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.602919134228e+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=      522942 IEndB=      522942 NGot=   939524096 MDV=   939184667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939184667 LenY=   939017762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.06548546e-01 -1.28059450e+00 3.50934660e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">17 17 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015787389 -0.012991322 -0.029875573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044155428 -0.001018666 0.000087762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002475336 0.057121170 0.009024235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017614091 0.009060344 0.046823136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002404299 0.019371842 -0.047222364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003437311 0.005055634 -0.002049861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008035567 -0.015044986 -0.000301283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011104088 -0.002655598 -0.000079349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003102485 0.005566890 -0.001043559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010672521 -0.002925844 0.001492126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010561514 0.013466184 0.003053547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021628818 -0.040013447 -0.008340809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007452142 -0.022930911 0.009308713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004730300 -0.016178295 -0.003324332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017979812 0.015790240 -0.002732973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011179189 0.005271784 0.002460414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012993287 0.015935138 0.013299925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005995518 0.007511971 0.006073192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002919729 -0.018633182 -0.003527767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003945678 -0.000814051 0.011384671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004983748 0.000181649 -0.011261336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011471089 0.009862162 0.002633747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004274792 -0.013692934 -0.002797764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000291844 0.005277563 -0.015589472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002955681 -0.002591141 0.020644169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003637727 -0.002925648 0.016311983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003418251 0.000529037 -0.016198157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017215475 -0.025604293 0.000863914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001037937 -0.004914613 -0.000839416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012482101 0.005787236 0.000655474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040998130 -0.000965586 -0.000270735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010116386 0.013523671 0.001516888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016694960 -0.019531968 -0.002006144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004784429 0.016115206 0.001746004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000623911 -0.015416800 -0.001648226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027132959 0.002728878 0.000169968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002990837 0.007085385 0.000829498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002607095 -0.003879388 0.001774958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005863588 -0.002156433 -0.000954890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003880333 -0.000458305 0.004599790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004074371 0.001216647 -0.004309152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006130074 0.000884589 0.000788910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002766302 -0.005625169 -0.000687323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002447256 0.004325783 -0.001348123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003915720 0.005900980 0.000511995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004622160 -0.001605570 0.003211180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004722516 -0.000824854 -0.003445998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000301410 0.002432395 0.000271767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004037840 0.004929265 0.000503249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007169398 -0.001252629 -0.000190966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004798745 0.003236666 0.000381396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004558995 -0.003516678 -0.000377037</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057121170</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012750049</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12405050891</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12408490317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034394265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12409020743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005304251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12444216909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351961665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12445802621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015857117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12442809190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029934311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12445983203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031740132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12446431286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004480830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12446433732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12446433958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12446434005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12446434003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-2401.12446434</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.391503193405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.296685583708e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.508105219366e+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=      522942 IEndB=      522942 NGot=   939524096 MDV=   939184667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939184667 LenY=   939017762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="408">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408</array>
                     <array dataType="xsd:string" dictRef="x:label" size="408">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="408">-100.732694 -100.717096 -18.813861 -18.813833 -18.758860 -14.224898 -14.087585 -14.022592 -14.016997 -10.028410 -10.013156 -10.006965 -10.002697 -9.997231 -9.986930 -9.969615 -9.966612 -9.962834 -9.961368 -9.958210 -9.957183 -9.942887 -9.942286 -9.940215 -9.939940 -9.938844 -9.937485 -9.933023 -9.931814 -9.931121 -9.929295 -9.928654 -9.928241 -9.927805 -9.925284 -9.924589 -9.211552 -9.196100 -7.037641 -7.023584 -7.022846 -7.021833 -7.008271 -7.007673 -1.123697 -0.981949 -0.968710 -0.927705 -0.880162 -0.873539 -0.840275 -0.826996 -0.806912 -0.803108 -0.791062 -0.778825 -0.754166 -0.730262 -0.715181 -0.713079 -0.708640 -0.703293 -0.699904 -0.681373 -0.669820 -0.632054 -0.612382 -0.603202 -0.596140 -0.583307 -0.577830 -0.560430 -0.558643 -0.554007 -0.531486 -0.529731 -0.519866 -0.503978 -0.499030 -0.487020 -0.482324 -0.481752 -0.476502 -0.450641 -0.448001 -0.441466 -0.440428 -0.437686 -0.432879 -0.425905 -0.425249 -0.419372 -0.413791 -0.411961 -0.404619 -0.404290 -0.402177 -0.399031 -0.395886 -0.386006 -0.377445 -0.376229 -0.366452 -0.364185 -0.357899 -0.352176 -0.347067 -0.341096 -0.337695 -0.334178 -0.333211 -0.332130 -0.325399 -0.317908 -0.297770 -0.296023 -0.286444 -0.281744 -0.281397 -0.274746 -0.269514 -0.261713 -0.258662 -0.257113 -0.251600 -0.249401 -0.248150 -0.237139 -0.232823 -0.231282 -0.225347 -0.207365 -0.153050 -0.118298 -0.094545 -0.090863 -0.083245 -0.070957 -0.066354 -0.056715 -0.046272 -0.044343 -0.027369 -0.026506 -0.013247 0.007696 0.050058 0.051972 0.073461 0.074279 0.080921 0.087270 0.089765 0.090406 0.093268 0.096891 0.107233 0.114895 0.119615 0.120756 0.123885 0.126525 0.131038 0.132338 0.133523 0.136372 0.140340 0.143349 0.145149 0.152417 0.154736 0.163122 0.168686 0.173855 0.179979 0.181197 0.187127 0.188836 0.195015 0.198881 0.204682 0.206598 0.216373 0.219171 0.223122 0.229517 0.233284 0.240203 0.247638 0.252267 0.254989 0.257707 0.264364 0.266387 0.270916 0.280633 0.281323 0.285106 0.287944 0.289781 0.295159 0.300554 0.306006 0.306844 0.309437 0.311181 0.313505 0.315084 0.320945 0.323522 0.324913 0.329561 0.330486 0.335411 0.336452 0.341840 0.342727 0.345082 0.348517 0.352307 0.353002 0.355724 0.360410 0.363951 0.366222 0.368444 0.370161 0.374185 0.377321 0.384512 0.385672 0.388828 0.389966 0.392983 0.397072 0.399116 0.400497 0.403429 0.404111 0.412856 0.415929 0.418981 0.426216 0.430410 0.435492 0.438384 0.446265 0.451876 0.453481 0.465390 0.467902 0.471714 0.485581 0.488980 0.494974 0.498052 0.501162 0.509979 0.512190 0.520360 0.521210 0.523956 0.530127 0.537108 0.539468 0.553575 0.555523 0.568760 0.577280 0.580588 0.585942 0.594951 0.599251 0.601924 0.606237 0.609362 0.611466 0.615823 0.620633 0.635009 0.639140 0.649986 0.654777 0.662543 0.666458 0.667936 0.672811 0.674442 0.675440 0.678812 0.687580 0.690651 0.701290 0.711225 0.724975 0.729211 0.733618 0.739577 0.747601 0.755963 0.772002 0.780534 0.787906 0.793257 0.813243 0.822436 0.850027 0.861743 0.867857 0.876072 0.876992 0.890948 0.898702 0.902678 0.907011 0.913577 0.928801 0.931777 0.936094 0.949764 0.959258 0.961356 0.973743 0.981394 0.990511 0.997991 1.006671 1.009572 1.017900 1.024556 1.030577 1.034445 1.059340 1.066736 1.091848 1.096417 1.115264 1.118833 1.145097 1.149254 1.170068 1.180081 1.189532 1.196169 1.209143 1.216670 1.225295 1.241553 1.284538 1.298239 1.325043 1.345510 1.361442 1.395785 1.423812 1.428734 1.454734 1.468689 1.481486 1.507664 1.525409 1.559104 1.715870 1.743503 5.860895 5.877325 5.890157 5.892830 5.895619 5.911120 8.793680 8.868541 22.228107 22.265172 22.321618 22.353461 22.470969 22.490692 22.497552 22.503184 22.539568 22.543607 22.557839 22.558386 22.562613 22.585848 22.592767 22.601849 22.641332 22.654208 22.659488 22.668937 22.677568 22.682088 22.707460 22.735746 22.748780 22.760736 22.768835 31.330687 31.525748 31.540562 31.557631 41.436372 41.543400 41.560956 217.695351 217.782202</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               <property dictRef="cc:jobdatetime.end">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="408">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl Cl O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">0.007227 -0.040893 -0.221642 -0.197643 -0.195340 -0.352837 -0.035005 -0.070248 0.022751 0.016283 0.157759 0.132986 0.602197 0.059624 0.300549 -0.316843 -0.277192 -0.271957 -0.350825 -0.369919 -0.301206 -0.242816 -0.202851 -0.403244 -0.380658 -0.356328 -0.398662 0.420402 0.255481 -0.381290 0.458159 -0.358043 -0.360194 -0.214500 -0.202269 -0.103089 0.273493 0.266531 0.263943 0.265062 0.254194 0.237737 0.236844 0.312544 0.292239 0.246389 0.260062 0.224620 0.235758 0.281983 0.260366 0.260312</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.29350051e-02 -2.04625944e+00 1.32364355e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0329 -5.2011 3.3644</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1944</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-218.5342 -251.8317 -207.4027</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.8977 -0.6737 -2.4079</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3887 -25.9088 18.5202 -13.8977 -0.6737 -2.4079</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">410.8604 -280.7964 106.2894 110.9987 -104.2301 107.5720 -18.9394 -14.4641 74.4751 -7.8936</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-31904.3597 -9907.9661 -1744.1671 -2738.8895 255.1897 -1783.9014 736.1932 208.4637 692.4936 -6474.4767 -5134.2769 -1709.2749 128.1324 218.0853 -399.1853</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2401.1244643</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.944E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.775E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.4933027,-19.2625812,13.7692786,-10.3326369,-0.5008562,-1.7901872</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C27H16Cl2N4O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.012935 -2.0462594 1.3236436</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.04154764"
                        y3="1.50958014"
                        z3="-2.99082246">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000016511 0.000011006 0.000004023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010602 0.000000481 0.000004023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000019133 0.000048993 -0.000006944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000031945 0.000038356 0.000067302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001298 0.000042048 -0.000068875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000063400 0.000107841 -0.000066380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000045860 0.000031890 -0.000012363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003479 0.000010137 0.000035735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027261 -0.000072473 -0.000010877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000057977 -0.000106265 0.000081730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002274 -0.000001642 0.000000044</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.11" size="3">-0.000046208 -0.000048131 -0.000008270</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012713 -0.000019971 -0.000006990</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.13" size="3">0.000055429 -0.000023263 0.000000126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002648 -0.000019415 0.000036763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004005 -0.000004065 -0.000000416</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.16" size="3">0.000005143 -0.000041565 -0.000001383</array>
                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016675 0.000012105 0.000002662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000052827 0.000012103 -0.000020556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000049172 0.000006686 -0.000038576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003050 -0.000020732 0.000005446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000018949 0.000013081 0.000000741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009283 0.000025380 0.000013311</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000000054 0.000000274 0.000001291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000003154 0.000004251 -0.000009623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000017916 0.000015747 -0.000001675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000005712 -0.000001819 0.000002981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000008796 0.000039570 -0.000007676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000001289 0.000000275 -0.000001306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000001372 -0.000002290 0.000004310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000001388 -0.000001087 0.000000231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000000938 -0.000000531 0.000005369</array>
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                  </atom>
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                        id="a2"
                        x3="-10.3315841"
                        y3="-1.82634612"
                        z3="-0.094133"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.05172367"
                        y3="1.34373596"
                        z3="-0.34539791"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.11017987"
                        y3="5.92712639"
                        z3="0.59960871"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.6868071"
                        y3="6.06678044"
                        z3="-1.60395819"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.98810216"
                        y3="0.22527647"
                        z3="-0.16754023"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.84811566"
                        y3="-2.10272459"
                        z3="0.43957672"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.46916386"
                        y3="-1.18439872"
                        z3="-0.44647362"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.63877289"
                        y3="5.44577863"
                        z3="-0.47445066"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.2552481"
                        y3="-0.96990614"
                        z3="0.08956733"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.068152"
                        y3="-1.02691281"
                        z3="0.19384288"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.44036552"
                        y3="0.25999559"
                        z3="-0.13960941"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.34833223"
                        y3="1.51746555"
                        z3="-0.27855522"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.24790338"
                        y3="-2.15536495"
                        z3="0.51446936"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.77318489"
                        y3="-0.96924078"
                        z3="-0.04260051"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.48241439"
                        y3="-1.13161964"
                        z3="0.24520385"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.36010262"
                        y3="2.25244735"
                        z3="-1.48937256"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.76211757"
                        y3="2.09889543"
                        z3="0.87040013"/>
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                        id="a19"
                        x3="4.8672499"
                        y3="-3.37918166"
                        z3="0.89230201"/>
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                        id="a20"
                        x3="0.01350451"
                        y3="-1.71166119"
                        z3="0.90073196"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.09662689"
                        y3="-0.34553008"
                        z3="-1.12745213"/>
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                        id="a22"
                        x3="7.08041491"
                        y3="-2.34762906"
                        z3="0.61490516"/>
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                        id="a23"
                        x3="6.26783833"
                        y3="-3.47089405"
                        z3="0.94165396"/>
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                        id="a24"
                        x3="1.8102074"
                        y3="3.54051343"
                        z3="-1.56852538"/>
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                        id="a25"
                        x3="1.18984632"
                        y3="3.38195295"
                        z3="0.81984692"/>
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                        x3="-1.38633788"
                        y3="-1.78016758"
                        z3="0.80543955"/>
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                        id="a27"
                        x3="-1.30003688"
                        y3="-0.43754848"
                        z3="-1.24448385"/>
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                        id="a28"
                        x3="1.22909499"
                        y3="4.08323075"
                        z3="-0.40344021"/>
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                        id="a29"
                        x3="-2.06826486"
                        y3="-1.12283335"
                        z3="-0.26246798"/>
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                        id="a30"
                        x3="-4.30214661"
                        y3="-1.15504296"
                        z3="0.56555837"/>
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                        id="a31"
                        x3="-5.75313341"
                        y3="-1.31555288"
                        z3="0.38862516"/>
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                        id="a32"
                        x3="-6.6093543"
                        y3="-1.25156035"
                        z3="1.5217961"/>
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                        id="a33"
                        x3="-6.32169587"
                        y3="-1.53661946"
                        z3="-0.89817139"/>
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                        id="a34"
                        x3="-8.00443887"
                        y3="-1.40579862"
                        z3="1.38476908"/>
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                        id="a35"
                        x3="-7.71148582"
                        y3="-1.69157154"
                        z3="-1.05024204"/>
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                        id="a36"
                        x3="-8.53324677"
                        y3="-1.62430562"
                        z3="0.09716263"/>
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                        id="a37"
                        x3="7.07862104"
                        y3="-0.24761657"
                        z3="-0.00287735"/>
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                        id="a38"
                        x3="1.77073624"
                        y3="1.53250817"
                        z3="1.80633314"/>
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                        y3="-4.2315967"
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                        y3="-2.24409061"
                        z3="1.69509944"/>
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                        id="a41"
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                        y3="0.16261876"
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                        x3="1.81738641"
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                        z3="-2.49684676"/>
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                        x3="0.73359252"
                        y3="3.84666294"
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                        id="a46"
                        x3="-1.95410152"
                        y3="-2.37580281"
                        z3="1.5291926"/>
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                        id="a47"
                        x3="-1.82423611"
                        y3="0.0122661"
                        z3="-2.09289263"/>
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                        id="a48"
                        x3="-3.95619833"
                        y3="-0.98387434"
                        z3="1.6075123"/>
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                        id="a49"
                        x3="-6.18297871"
                        y3="-1.07922155"
                        z3="2.51754763"/>
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                        id="a50"
                        x3="-5.65243539"
                        y3="-1.58195981"
                        z3="-1.76282755"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.66552897"
                        y3="-1.35674382"
                        z3="2.25425999"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.15447941"
                        y3="-1.86093667"
                        z3="-2.03584124"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">499.2198999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H16Cl2N4O3/c28-19-9-5-17(6-10-19)16-30-20-11-7-18(8-12-20)26-31-24-4-2-1-3-22(24)27(34)32(26)25-14-13-21(33(35)36)15-23(25)29/h1-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,16,19,32,33,20,21,34,35,26,27,25,18,24,30,31,15,36,29,28,11,17,14,13,10,12,2,1,8,7,6,9,3,4,5/E:(5,6)(7,8)(9,10)(11,12)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1,35.1,36.1/rA:52ClClO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s3s6s11;s6;s7s11;s10;s11;s1s13;s13;s14;s15;s15;s16;s19s22;s17;s18;s20;s21;s9s24s25;s8s26s27;s8;s30;s31;s31;s32;s33;s2s34s35;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s32;s33;s34;s35;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000063626</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H16Cl2N4O3)]</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="3.04155"
                        y3="1.50958"
                        z3="-2.99082"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-10.33158"
                        y3="-1.82635"
                        z3="-0.09413"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.05172"
                        y3="1.34374"
                        z3="-0.3454"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.11018"
                        y3="5.92713"
                        z3="0.59961"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.68681"
                        y3="6.06678"
                        z3="-1.60396"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.9881"
                        y3="0.22528"
                        z3="-0.16754"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.84812"
                        y3="-2.10272"
                        z3="0.43958"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.46916"
                        y3="-1.1844"
                        z3="-0.44647"/>
                  <atom elementType="N"
                        id="a9"
                        x3="0.63877"
                        y3="5.44578"
                        z3="-0.47445"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.25525"
                        y3="-0.96991"
                        z3="0.08957"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.06815"
                        y3="-1.02691"
                        z3="0.19384"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.44037"
                        y3="0.2600"
                        z3="-0.13961"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.34833"
                        y3="1.51747"
                        z3="-0.27856"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.2479"
                        y3="-2.15537"
                        z3="0.51447"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.77319"
                        y3="-0.96924"
                        z3="-0.0426"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.48241"
                        y3="-1.13162"
                        z3="0.2452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.3601"
                        y3="2.25245"
                        z3="-1.48937"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.76212"
                        y3="2.0989"
                        z3="0.8704"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.86725"
                        y3="-3.37918"
                        z3="0.8923"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.01351"
                        y3="-1.71166"
                        z3="0.90073"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.09663"
                        y3="-0.34553"
                        z3="-1.12745"/>
                  <atom elementType="C"
                        id="a22"
                        x3="7.08042"
                        y3="-2.34763"
                        z3="0.61491"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.26784"
                        y3="-3.47089"
                        z3="0.94165"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.81021"
                        y3="3.54051"
                        z3="-1.56853"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.18985"
                        y3="3.38195"
                        z3="0.81985"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.38634"
                        y3="-1.78017"
                        z3="0.80544"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.30004"
                        y3="-0.43755"
                        z3="-1.24448"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.2291"
                        y3="4.08323"
                        z3="-0.40344"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.06827"
                        y3="-1.12283"
                        z3="-0.26247"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-4.30215"
                        y3="-1.15504"
                        z3="0.56556"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.75313"
                        y3="-1.31555"
                        z3="0.38863"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.60935"
                        y3="-1.25156"
                        z3="1.5218"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.3217"
                        y3="-1.53662"
                        z3="-0.89817"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-8.00444"
                        y3="-1.4058"
                        z3="1.38477"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-7.71149"
                        y3="-1.69157"
                        z3="-1.05024"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-8.53325"
                        y3="-1.62431"
                        z3="0.09716"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.07862"
                        y3="-0.24762"
                        z3="-0.00288"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.77074"
                        y3="1.53251"
                        z3="1.80633"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.22335"
                        y3="-4.2316"
                        z3="1.12799"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.54563"
                        y3="-2.24409"
                        z3="1.6951"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.66281"
                        y3="0.16262"
                        z3="-1.91352"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.17121"
                        y3="-2.43385"
                        z3="0.65319"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.74067"
                        y3="-4.41608"
                        z3="1.2298"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.81739"
                        y3="4.11644"
                        z3="-2.49685"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.73359"
                        y3="3.84666"
                        z3="1.69671"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.9541"
                        y3="-2.3758"
                        z3="1.52919"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.82424"
                        y3="0.01227"
                        z3="-2.09289"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.9562"
                        y3="-0.98387"
                        z3="1.60751"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-6.18298"
                        y3="-1.07922"
                        z3="2.51755"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.65244"
                        y3="-1.58196"
                        z3="-1.76283"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-8.66553"
                        y3="-1.35674"
                        z3="2.25426"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.15448"
                        y3="-1.86094"
                        z3="-2.03584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a45" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
               </bondArray>
               <formula concise="C 27 H 16 Cl 2 N 4 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">499.2198999999996</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/C27H16Cl2N4O3/c28-19-9-5-17(6-10-19)16-30-20-11-7-18(8-12-20)26-31-24-4-2-1-3-22(24)27(34)32(26)25-14-13-21(33(35)36)15-23(25)29/h1-16H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,16,19,32,33,20,21,34,35,26,27,25,18,24,30,31,15,36,29,28,11,17,14,13,10,12,2,1,8,7,6,9,3,4,5/E:(5,6)(7,8)(9,10)(11,12)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1,35.1,36.1/rA:52ClClO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s3s6s11;s6;s7s11;s10;s11;s1s13;s13;s14;s15;s15;s16;s19s22;s17;s18;s20;s21;s9s24s25;s8s26s27;s8;s30;s31;s31;s32;s33;s2s34s35;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s32;s33;s34;s35;/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-32653.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=000063626-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">000063626</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">35 35 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">34.9688527 34.9688527 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">3 3 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000150 0.000046 0.039723 0.010309</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.625251e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3666.1229713528</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">952</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">132</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">132</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H16Cl2N4O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.512248"
                                 y3="1.458853"
                                 z3="2.47253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="10.273999"
                                 y3="-0.440833"
                                 z3="0.306785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.400914"
                                 y3="0.505082"
                                 z3="-0.094539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.116907"
                                 y3="5.475244"
                                 z3="-1.901229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.772218"
                                 y3="5.952055"
                                 z3="0.232061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.197789"
                                 y3="-0.322657"
                                 z3="-0.0475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.718458"
                                 y3="-2.680094"
                                 z3="-0.190704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.381472"
                                 y3="-0.722658"
                                 z3="0.513387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.605167"
                                 y3="5.139012"
                                 z3="-0.755253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.299008"
                                 y3="-1.42877"
                                 z3="-0.066091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.072509"
                                 y3="-1.902918"
                                 z3="-0.163204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.639371"
                                 y3="-0.500182"
                                 z3="-0.084684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.746946"
                                 y3="1.044213"
                                 z3="-0.188182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.094591"
                                 y3="-2.94403"
                                 z3="-0.25688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.835916"
                                 y3="-1.192651"
                                 z3="0.066536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.456446"
                                 y3="-2.214952"
                                 z3="-0.196218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.896309"
                                 y3="1.988691"
                                 z3="0.856838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.213311"
                                 y3="1.47143"
                                 z3="-1.426941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.526811"
                                 y3="-4.292818"
                                 z3="-0.391171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.046925"
                                 y3="-1.986986"
                                 z3="-0.71308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.284751"
                                 y3="-0.282825"
                                 z3="1.011036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.868859"
                                 y3="-3.55157"
                                 z3="-0.324003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.899074"
                                 y3="-4.589908"
                                 z3="-0.424708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.532918"
                                 y3="3.332699"
                                 z3="0.685513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.826229"
                                 y3="2.808258"
                                 z3="-1.625302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.439309"
                                 y3="-1.836775"
                                 z3="-0.603367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.107104"
                                 y3="-0.151724"
                                 z3="1.146635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.998489"
                                 y3="3.718504"
                                 z3="-0.561563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.991627"
                                 y3="-0.896787"
                                 z3="0.317995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.231888"
                                 y3="-0.770304"
                                 z3="-0.483334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.685242"
                                 y3="-0.686518"
                                 z3="-0.275561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.55744"
                                 y3="-0.720484"
                                 z3="-1.397793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.240674"
                                 y3="-0.573618"
                                 z3="1.030856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="7.955769"
                                 y3="-0.646192"
                                 z3="-1.230501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="7.633416"
                                 y3="-0.497883"
                                 z3="1.213033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="8.471469"
                                 y3="-0.536287"
                                 z3="0.076131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.176545"
                                 y3="-1.39339"
                                 z3="-0.125768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.115635"
                                 y3="0.740545"
                                 z3="-2.235091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.764244"
                                 y3="-5.074563"
                                 z3="-0.455494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.382511"
                                 y3="-2.731939"
                                 z3="-1.39005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.938915"
                                 y3="0.281252"
                                 z3="1.682274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.935545"
                                 y3="-3.797281"
                                 z3="-0.347102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.227543"
                                 y3="-5.630129"
                                 z3="-0.524821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.647329"
                                 y3="4.069152"
                                 z3="1.48431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.413102"
                                 y3="3.155927"
                                 z3="-2.574758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.105327"
                                 y3="-2.473628"
                                 z3="-1.196489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.538552"
                                 y3="0.522248"
                                 z3="1.892643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.896502"
                                 y3="-0.853108"
                                 z3="-1.539415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.140913"
                                 y3="-0.804686"
                                 z3="-2.408947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.5589"
                                 y3="-0.546571"
                                 z3="1.886455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.629083"
                                 y3="-0.671718"
                                 z3="-2.09158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.066281"
                                 y3="-0.410386"
                                 z3="2.213685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a40" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a45" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a46" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 27 H 16 Cl 2 N 4 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">499.2198999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H16Cl2N4O3/c28-19-9-5-17(6-10-19)16-30-20-11-7-18(8-12-20)26-31-24-4-2-1-3-22(24)27(34)32(26)25-14-13-21(33(35)36)15-23(25)29/h1-16H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,16,19,32,33,20,21,34,35,26,27,25,18,24,30,31,15,36,29,28,11,17,14,13,10,12,2,1,8,7,6,9,3,4,5/E:(5,6)(7,8)(9,10)(11,12)(35,36)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30.2,31.2,34.1,35.1,36.1/rA:52ClClO1O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;s6s7;;s3s6s11;s6;s7s11;s10;s11;s1s13;s13;s14;s15;s15;s16;s19s22;s17;s18;s20;s21;s9s24s25;s8s26s27;s8;s30;s31;s31;s32;s33;s2s34s35;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s30;s32;s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1348281 0.0387923 0.0321602</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= 32896 NPrTT= 169292 LenC2= 22946 LenP2D= 67962.</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= 408 RedAO= T EigKep= 4.19D-04 NBF= 408</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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= 367 367 367 367 367 MxSgAt= 52 MxSgA2= 52.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2400.44349758314</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2399.72581119788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.717686385252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2398.26010722207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.465703975809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2399.74092900686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.480821784788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2398.25245474323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.488474263635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.06468735269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.812232609464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.05886813846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005819214231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.10698566083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048117522369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.11015242095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003166760122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12296122462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012808803673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12402401863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001062794009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12413097634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106957703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12416466990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033693559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12439589564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231225744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12441348627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017590632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12439651029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016975985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12441889437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022384083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12442001886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001124487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12442019472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12442020108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12442020134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12442020145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2401.12442020148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-2401.12442020</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.391503416655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.296685659519e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.508105786980e+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=      523606 IEndB=      523606 NGot=   402653184 MDV=   402313091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402313091 LenY=   402146186</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652252 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= 570000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 3.64D-14 1.00D-09 XBig12= 2.09D+03 3.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 3.64D-14 1.00D-09 XBig12= 5.89D+02 7.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 3.64D-14 1.00D-09 XBig12= 1.87D+00 1.57D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 3.64D-14 1.00D-09 XBig12= 2.51D-03 5.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 4 Test12= 3.64D-14 1.00D-09 XBig12= 1.01D-06 1.26D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 5 Test12= 3.64D-14 1.00D-09 XBig12= 1.15D-10 8.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.64D-14 1.00D-09 XBig12= 2.03D-14 1.85D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 809 with 159 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 447.06 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">706.682 77.603 380.190 -17.161 18.562 254.322</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1166.793 125.868 751.448 -86.080 82.947 604.232</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">PT16385.599S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 05:26:19 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-100.73269 -100.71709 -18.81386 -18.81383 -18.75886 -14.22489 -14.08758 -14.02259 -14.01700 -10.02841 -10.01315 -10.00697 -10.00269 -9.99722 -9.98693 -9.96961 -9.96661 -9.96283 -9.96136 -9.95821 -9.95718 -9.94288 -9.94229 -9.94022 -9.93994 -9.93884 -9.93748 -9.93302 -9.93181 -9.93111 -9.92929 -9.92865 -9.92824 -9.92780 -9.92528 -9.92458 -9.21155 -9.19610 -7.03764 -7.02358 -7.02284 -7.02183 -7.00827 -7.00767 -1.12370 -0.98195 -0.96871 -0.92770 -0.88016 -0.87354 -0.84027 -0.82699 -0.80691 -0.80311 -0.79106 -0.77882 -0.75416 -0.73026 -0.71518 -0.71308 -0.70864 -0.70329 -0.69990 -0.68137 -0.66982 -0.63205 -0.61238 -0.60320 -0.59614 -0.58330 -0.57783 -0.56043 -0.55864 -0.55401 -0.53149 -0.52973 -0.51987 -0.50398 -0.49903 -0.48702 -0.48232 -0.48175 -0.47650 -0.45064 -0.44800 -0.44147 -0.44043 -0.43768 -0.43288 -0.42590 -0.42524 -0.41937 -0.41379 -0.41196 -0.40462 -0.40429 -0.40218 -0.39903 -0.39589 -0.38600 -0.37744 -0.37623 -0.36645 -0.36418 -0.35790 -0.35218 -0.34706 -0.34110 -0.33769 -0.33418 -0.33321 -0.33213 -0.32540 -0.31791 -0.29777 -0.29602 -0.28644 -0.28174 -0.28140 -0.27474 -0.26951 -0.26171 -0.25866 -0.25711 -0.25160 -0.24940 -0.24815 -0.23714 -0.23282 -0.23128 -0.22534 -0.20736</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="276">-0.15305 -0.11830 -0.09454 -0.09086 -0.08324 -0.07095 -0.06635 -0.05671 -0.04627 -0.04435 -0.02737 -0.02650 -0.01325 0.00770 0.05006 0.05198 0.07347 0.07429 0.08092 0.08729 0.08977 0.09042 0.09327 0.09691 0.10724 0.11492 0.11962 0.12075 0.12389 0.12653 0.13104 0.13235 0.13352 0.13638 0.14035 0.14335 0.14515 0.15242 0.15474 0.16313 0.16869 0.17386 0.17997 0.18119 0.18714 0.18883 0.19502 0.19890 0.20469 0.20661 0.21638 0.21918 0.22316 0.22954 0.23330 0.24021 0.24764 0.25232 0.25500 0.25774 0.26438 0.26641 0.27095 0.28067 0.28133 0.28511 0.28795 0.28978 0.29516 0.30057 0.30603 0.30685 0.30945 0.31119 0.31352 0.31509 0.32095 0.32352 0.32494 0.32957 0.33049 0.33541 0.33646 0.34186 0.34273 0.34509 0.34853 0.35233 0.35299 0.35574 0.36042 0.36396 0.36622 0.36845 0.37018 0.37420 0.37734 0.38451 0.38569 0.38884 0.38999 0.39300 0.39710 0.39912 0.40050 0.40343 0.40412 0.41287 0.41596 0.41902 0.42623 0.43043 0.43552 0.43840 0.44628 0.45189 0.45349 0.46543 0.46790 0.47171 0.48558 0.48899 0.49498 0.49805 0.50116 0.50999 0.51217 0.52037 0.52122 0.52396 0.53014 0.53715 0.53948 0.55359 0.55552 0.56876 0.57728 0.58062 0.58595 0.59495 0.59925 0.60192 0.60623 0.60937 0.61148 0.61581 0.62064 0.63501 0.63915 0.65000 0.65475 0.66255 0.66646 0.66794 0.67283 0.67445 0.67542 0.67880 0.68760 0.69066 0.70131 0.71124 0.72500 0.72921 0.73360 0.73961 0.74760 0.75595 0.77202 0.78058 0.78791 0.79328 0.81325 0.82247 0.85003 0.86175 0.86788 0.87608 0.87700 0.89096 0.89872 0.90270 0.90702 0.91358 0.92881 0.93179 0.93608 0.94977 0.95928 0.96136 0.97375 0.98140 0.99053 0.99800 1.00670 1.00956 1.01791 1.02455 1.03063 1.03446 1.05935 1.06674 1.09191 1.09649 1.11528 1.11884 1.14508 1.14925 1.17004 1.18014 1.18955 1.19619 1.20917 1.21668 1.22530 1.24155 1.28452 1.29823 1.32508 1.34552 1.36147 1.39578 1.42383 1.42873 1.45474 1.46870 1.48148 1.50765 1.52541 1.55911 1.71588 1.74350 5.86088 5.87736 5.89016 5.89282 5.89563 5.91112 8.79368 8.86854 22.22811 22.26518 22.32162 22.35347 22.47097 22.49069 22.49756 22.50319 22.53957 22.54361 22.55784 22.55839 22.56262 22.58586 22.59277 22.60185 22.64134 22.65421 22.65949 22.66894 22.67757 22.68209 22.70746 22.73575 22.74878 22.76074 22.76884 31.33069 31.52575 31.54056 31.55763 41.43637 41.54340 41.56096 217.69535 217.78220</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="52">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">Cl Cl O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.007303 -0.040919 -0.221614 -0.197650 -0.195352 -0.352829 -0.035113 -0.070221 0.022703 0.016574 0.157825 0.132866 0.601999 0.059579 0.300511 -0.316870 -0.277369 -0.271758 -0.350903 -0.369869 -0.301121 -0.242818 -0.202798 -0.403200 -0.380825 -0.356377 -0.398656 0.420689 0.255425 -0.381349 0.458202 -0.358027 -0.360186 -0.214544 -0.202256 -0.103053 0.273515 0.266458 0.263969 0.265036 0.254153 0.237736 0.236821 0.312552 0.292265 0.246431 0.260041 0.224623 0.235775 0.281950 0.260373 0.260302</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Cl Cl O O 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="36">0.007303 -0.040919 -0.221614 -0.197650 -0.195352 -0.352829 -0.035113 -0.070221 0.022703 0.016574 0.157825 0.132866 0.601999 0.059579 0.300511 -0.043355 -0.277369 -0.005300 -0.086934 -0.104832 -0.046968 -0.005082 0.034023 -0.090647 -0.088560 -0.109947 -0.138615 0.420689 0.255425 -0.156726 0.458202 -0.122251 -0.078236 0.045830 0.058047 -0.103053</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">3.09952287e-01 -2.24308306e+00 -9.00862132e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.06681864e+02 7.76026930e+01 3.80190001e+02 -1.71609821e+01 1.85617465e+01 2.54321547e+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">-4.3711 -0.6499 -0.0008 -0.0007 -0.0001 3.4412 11.5334 19.2893 23.5300</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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</module>
