<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147039</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-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="4.1364"
                        y3="-4.0563"
                        z3="-0.4127"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-10.2783"
                        y3="-1.5781"
                        z3="0.6074"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.6218"
                        y3="2.4006"
                        z3="-1.8868"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.2929"
                        y3="0.2297"
                        z3="-0.8507"/>
                  <atom elementType="O" id="a5" x3="4.7243" y3="1.8779" z3="1.3396"/>
                  <atom elementType="O" id="a6" x3="7.0066" y3="1.0277" z3="0.2854"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.7829"
                        y3="1.1744"
                        z3="0.6545"/>
                  <atom elementType="N" id="a8" x3="2.8671" y3="1.0290" z3="0.2412"/>
                  <atom elementType="N"
                        id="a9"
                        x3="7.1323"
                        y3="-3.6489"
                        z3="-0.7586"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9900"
                        y3="2.1486"
                        z3="0.5069"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9721"
                        y3="2.3532"
                        z3="-0.6211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.2543"
                        y3="1.9663"
                        z3="1.8367"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0922"
                        y3="1.2524"
                        z3="-0.6387"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.1561"
                        y3="0.8984"
                        z3="1.7506"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.8361"
                        y3="0.1604"
                        z3="0.6134"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.0582"
                        y3="0.6961"
                        z3="-0.1253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.1775"
                        y3="0.9919"
                        z3="0.6880"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1815"
                        y3="-0.3311"
                        z3="-0.1654"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2686"
                        y3="3.6484"
                        z3="-2.0924"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.9554"
                        y3="-0.2160"
                        z3="0.3097"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.3364"
                        y3="-0.1481"
                        z3="0.1249"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.2877"
                        y3="-1.4290"
                        z3="0.1397"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.5354"
                        y3="-0.2206"
                        z3="-0.4868"/>
                  <atom elementType="C"
                        id="a24"
                        x3="7.0498"
                        y3="-1.2930"
                        z3="-0.2301"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.0014"
                        y3="-2.5739"
                        z3="-0.2148"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.3824"
                        y3="-2.5060"
                        z3="-0.3999"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.6414"
                        y3="0.6229"
                        z3="-0.5922"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.6934"
                        y3="-1.5226"
                        z3="-0.0119"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.9058"
                        y3="0.1643"
                        z3="-0.2222"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.9579"
                        y3="-1.9810"
                        z3="0.3583"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-9.0640"
                        y3="-1.1375"
                        z3="0.2533"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.6230"
                        y3="3.0387"
                        z3="0.5966"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.4444"
                        y3="3.3042"
                        z3="-0.4547"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.9570"
                        y3="1.7005"
                        z3="2.6356"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.7953"
                        y3="2.9216"
                        z3="2.1238"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.3574"
                        y3="0.2891"
                        z3="-0.9144"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.7887"
                        y3="1.4938"
                        z3="-1.4495"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.3802"
                        y3="0.8932"
                        z3="2.7075"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.6128"
                        y3="-0.0928"
                        z3="1.6297"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.4805"
                        y3="-0.7760"
                        z3="0.1644"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.1568"
                        y3="-0.0847"
                        z3="1.6346"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.4951"
                        y3="0.2713"
                        z3="-0.3201"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.8228"
                        y3="0.9774"
                        z3="-1.1577"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.4243"
                        y3="1.6123"
                        z3="0.3567"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.8493"
                        y3="-1.2308"
                        z3="-0.6963"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.4351"
                        y3="-0.5917"
                        z3="0.8705"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.6544"
                        y3="3.6613"
                        z3="-3.1158"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.1181"
                        y3="3.7747"
                        z3="-1.4163"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.5664"
                        y3="4.4811"
                        z3="-1.9852"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.2181"
                        y3="-1.5168"
                        z3="0.3119"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.1267"
                        y3="-1.2401"
                        z3="-0.3744"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.5240"
                        y3="1.6379"
                        z3="-0.9617"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.8640"
                        y3="-2.2199"
                        z3="0.0591"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.9529"
                        y3="0.8807"
                        z3="0.1160"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.6638"
                        y3="-4.5360"
                        z3="-0.8870"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.1327"
                        y3="-3.5805"
                        z3="-0.8899"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-9.7673"
                        y3="0.8204"
                        z3="-0.3042"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-8.0831"
                        y3="-2.9965"
                        z3="0.7224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
               </bondArray>
               <formula concise="C 22 H 27 Cl 1 F 1 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.7045031999997</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/C22H27ClFN3O4/c1-30-21-13-27(8-2-10-31-15-5-3-14(24)4-6-15)9-7-19(21)26-22(29)16-11-17(23)18(25)12-20(16)28/h3-6,11-12,19,21,26,28H,2,7-10,13,25H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,29,30,27,28,12,15,14,18,22,24,13,31,23,20,25,26,10,21,11,17,1,2,9,8,7,6,5,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,22.3,29.1/rA:58ClFOOO1ONNNCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s3s10;s10;s7s11;s7s12;s7;s15;s5s8;s4s16;s3;s17;s6s20;s20;s4;s21;s1s22;s9s24s25;s23;s23;s27;s28;s2s29s30;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s16;s16;s18;s18;s19;s19;s19;s22;s24;s27;s28;s6;s9;s9;s29;s30;/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-10595.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=000147039.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000147039</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 19 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">3 1 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 27 27 28 28 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">25 31 11 19 18 23 17 21 54 13 14 15 10 17 42 26 55 56 11 12 32 13 33 14 34 35 36 37 38 39 16 40 41 18 43 44 20 45 46 47 48 49 21 22 24 25 50 27 28 26 51 26 29 52 30 53 31 57 31 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.7277 1.3394 1.4235 1.4204 1.421 1.3708 1.2282 1.3629 0.9725 1.4682 1.4695 1.4626 1.4469 1.385 1.0137 1.4132 1.0114 1.0113 1.5331 1.5306 1.0959 1.5313 1.1003 1.5342 1.0967 1.098 1.0982 1.0958 1.097 1.098 1.5252 1.0977 1.0981 1.5227 1.0956 1.0981 1.4857 1.0962 1.0979 1.0938 1.093 1.0945 1.395 1.395 1.3949 1.3949 1.0869 1.3949 1.3949 1.3949 1.0878 1.395 1.395 1.0865 1.395 1.0859 1.3949 1.086 1.395 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">11 18 21 13 13 14 10 10 17 26 26 55 8 8 8 11 11 12 3 3 3 10 10 13 10 10 10 14 14 34 7 7 7 11 11 36 7 7 7 12 12 38 7 7 7 16 16 40 15 15 15 18 18 43 5 5 8 4 4 4 16 16 45 3 3 3 47 47 48 17 17 21 6 6 20 20 20 25 4 4 27 21 21 26 1 1 22 9 9 24 23 23 29 23 23 30 27 27 31 28 28 31 2 2 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">19 23 54 14 15 15 17 42 42 55 56 56 11 12 32 12 32 32 10 13 33 13 33 33 14 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 16 40 41 40 41 41 18 43 44 43 44 44 8 20 20 16 45 46 45 46 46 47 48 49 48 49 49 21 22 22 20 24 24 25 50 50 27 28 28 26 51 51 22 26 26 24 25 25 29 52 52 30 53 53 31 57 57 31 58 58 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">111.4555 116.8243 109.1218 111.4925 110.5395 110.542 122.3475 117.2339 120.3865 119.7191 120.2096 120.0709 111.7556 111.0238 107.0602 109.6329 109.5927 107.6528 110.8311 109.3259 108.9409 111.9621 108.8153 106.8426 112.2217 110.7187 108.9327 109.3194 108.7247 106.7525 110.7965 111.5381 111.3718 110.4202 106.9725 105.5269 111.6248 109.8259 110.6831 107.716 109.6813 107.1645 110.3102 111.6939 109.8115 111.1675 107.146 106.5354 111.5262 111.9877 110.3412 107.8718 109.1759 105.7255 124.9627 119.2399 115.7877 108.8713 109.1081 111.5953 110.0515 107.7995 109.3995 107.8427 111.4614 111.224 107.6533 107.9966 110.4951 120.8314 119.1673 120.0012 120.8788 119.1161 120.0051 119.9833 121.462 118.5187 119.9986 119.979 120.0224 120.0025 120.0098 119.9877 118.5014 121.4805 120.0181 118.7038 121.3064 119.9897 119.9884 120.3252 119.6863 119.9822 122.3526 117.6434 120.0012 120.026 119.9728 120.0035 120.047 119.9484 119.995 120.0028 120.0022</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="151">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="151">19 19 19 11 11 11 23 23 23 18 18 54 54 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 17 17 17 42 42 42 10 10 42 42 55 55 56 56 8 8 8 12 12 12 32 32 32 8 8 8 11 11 11 32 32 32 3 3 3 10 10 10 33 33 33 10 10 10 34 34 34 35 35 35 7 7 7 40 40 40 41 41 41 15 15 15 43 43 43 44 44 44 5 5 8 8 17 17 22 22 17 17 21 21 6 6 20 20 20 20 50 50 4 4 28 28 4 4 27 27 21 21 51 51 1 1 22 22 23 23 52 52 23 23 53 53 27 27 57 57 28 28 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="151">3 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="151">11 11 11 19 19 19 18 18 18 23 23 21 21 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 17 17 17 17 26 26 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="151">10 13 33 47 48 49 16 45 46 27 28 20 24 11 36 37 11 36 37 12 38 39 12 38 39 16 40 41 16 40 41 11 12 32 11 12 32 5 20 5 20 24 25 24 25 3 13 33 3 13 33 3 13 33 14 34 35 14 34 35 14 34 35 7 36 37 7 36 37 7 36 37 7 38 39 7 38 39 7 38 39 18 43 44 18 43 44 18 43 44 4 45 46 4 45 46 4 45 46 21 22 21 22 6 24 6 24 25 50 25 50 26 51 26 51 1 26 1 26 29 52 29 52 30 53 30 53 9 25 9 25 9 24 9 24 31 57 31 57 31 58 31 58 2 30 2 30 2 29 2 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="151">-76.1197 159.9984 43.5767 -174.0949 67.9447 -55.853 -150.8314 89.0435 -31.9667 150.0383 -29.9988 -179.9756 -0.0313 -59.0177 64.427 -177.9607 177.5983 -58.9569 58.6553 57.9259 177.3248 -64.5476 -178.6916 -59.2926 58.8349 -77.499 46.6692 164.6315 158.5685 -77.2632 40.699 148.753 -88.4994 28.7442 -29.1914 93.5562 -149.2002 0.0054 -178.8466 177.8865 -0.9655 -179.9118 0.1323 -0.134 179.9101 -51.0242 71.3351 -170.7958 -174.561 -52.2017 65.6674 67.4872 -170.1534 -52.2844 -73.1363 49.317 166.4165 50.8295 173.2828 -69.6178 169.9826 -67.564 49.5354 179.9454 55.8594 -58.4885 56.7318 -67.3541 178.298 -62.3081 173.6059 59.258 -54.2615 -174.9016 68.7843 -177.5046 61.8554 -54.4587 66.3061 -54.334 -170.6481 -179.1057 59.8941 -57.5847 56.4233 -64.5769 177.9444 -59.6079 179.3919 61.9132 179.3611 -61.0989 58.146 -57.2669 62.273 -178.482 57.1665 176.7065 -64.0486 -28.9072 151.0775 150.0147 -30.0007 -0.0611 179.995 179.9544 0.0105 -179.9704 -2.1851 0.0144 177.7996 -179.9665 0.0444 -0.0217 179.9892 179.8985 -0.0282 2.0486 -177.8781 179.9806 -0.0229 0.0177 -179.9858 -179.9917 -1.733 -0.0288 178.2299 -179.9485 0.0079 0.0405 179.997 0.0478 -179.9075 179.9723 0.017 0.0105 -179.9874 -179.986 0.016 0.0118 179.6226 -178.3276 1.2832 -179.9401 -0.0275 0.0578 179.9705 179.9289 0.0163 0.3178 -179.5949</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="151">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">326</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29890 NPrTT= 151157 LenC2= 20714 LenP2D= 61566.</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= 372 RedAO= T EigKep= 2.73D-04 NBF= 372</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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 18 out of a maximum of 326</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="316">3.46958 2.67026 2.78608 2.77290 2.78532 2.65258 2.40027 2.64414 1.87022 2.80063 2.81284 2.80258 2.78732 2.62770 1.93805 2.61843 1.92283 1.91826 2.92994 2.93050 2.09650 2.91131 2.09906 2.90319 2.08406 2.09184 2.11868 2.08258 2.08920 2.11827 2.91804 2.12194 2.09459 2.89238 2.08832 2.08787 2.84601 2.09965 2.09865 2.08096 2.09425 2.09660 2.69173 2.68063 2.66690 2.64286 2.06786 2.68131 2.68051 2.69087 2.07518 2.69127 2.66003 2.06678 2.67330 2.06560 2.66065 2.06677 2.64977 2.06713 1.98380 2.05576 1.93707 1.93337 1.96785 1.95104 2.12660 2.02351 2.07904 2.08874 2.11320 2.08103 1.88921 1.97344 1.89327 1.90199 1.92686 1.87927 1.95685 1.82802 1.92675 1.96519 1.88415 1.90250 1.95568 1.89686 1.88756 1.93568 1.90077 1.88541 1.93622 1.95178 1.91732 1.90293 1.88015 1.87299 1.93140 1.88958 1.94393 1.91170 1.91159 1.87447 1.97512 1.94708 1.86591 1.90941 1.89964 1.86224 1.93844 1.94247 1.90295 1.88727 1.91395 1.87767 2.13147 2.15953 1.99127 1.86559 1.91155 1.91292 1.93949 1.93787 1.89621 1.84700 1.95357 1.93678 1.90800 1.91156 1.90585 2.14051 2.09058 2.04973 2.04963 2.11717 2.11549 2.11426 2.08183 2.08657 2.01116 2.17392 2.09810 2.11782 2.09333 2.07199 2.08640 2.06469 2.13198 2.12479 2.12144 2.03694 2.09845 2.07120 2.11354 2.08924 2.11652 2.07743 2.06849 2.11839 2.09630 2.07441 2.11402 2.09476 2.07072 2.07479 2.13768 -1.22103 2.92591 0.88043 -3.04454 1.16167 -0.97236 -3.13944 1.04092 -1.03778 -3.14155 -0.00020 3.08492 -0.10184 -1.03627 1.09234 -3.11312 3.04566 -1.10891 0.96882 1.05415 -3.13380 -1.07670 -3.01845 -0.92321 1.13389 -1.16497 0.99726 3.02702 2.92649 -1.19446 0.83529 2.98996 -1.18429 0.89888 0.19896 2.30790 -1.89212 0.04414 3.14145 2.82438 -0.36149 -3.14043 -0.00421 0.02347 -3.12350 -0.79347 1.26277 -2.91948 -2.94622 -0.88998 1.21096 1.27640 -2.95055 -0.84961 -1.19697 0.94830 2.99103 0.90470 3.04997 -1.19049 2.99500 -1.14292 0.89981 3.10106 0.94417 -1.08305 0.97024 -1.18664 3.06932 -1.12010 3.00620 0.97898 -1.00036 -3.08231 1.14933 -3.12351 1.07773 -0.97383 1.08711 -0.99484 -3.04639 -2.95667 1.22277 -0.84574 1.14378 -0.95996 -3.02847 -0.88490 -2.98864 1.22604 -3.07707 -0.99218 1.12049 -0.94099 1.14389 -3.02662 1.10167 -3.09663 -0.98395 -0.78125 2.28473 2.40544 -0.81177 -0.12688 3.05983 3.08867 -0.00781 -3.05918 0.04727 0.01067 3.11712 -3.10068 0.03114 -0.00595 3.12587 3.12537 0.00016 0.01901 -3.10620 3.14050 -0.00094 -0.00087 3.14088 -3.14056 0.00081 0.00078 -3.14103 -3.13036 0.01636 0.02089 -3.11557 0.00770 -3.13901 3.13311 -0.01360 0.00029 -3.14121 -3.14146 0.00022 -0.00013 3.14130 -3.14151 -0.00007 -3.14118 0.00038 0.00032 -3.14130 3.14110 -0.00046 -0.00033 3.14129</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000010 0.000002 0.003735 0.000810</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">-1.162738e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 27 27 28 28 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">25 31 11 19 18 23 17 21 54 13 14 15 10 17 42 26 55 56 11 12 32 13 33 14 34 35 36 37 38 39 16 40 41 18 43 44 20 45 46 47 48 49 21 22 24 25 50 27 28 26 51 26 29 52 30 53 31 57 31 58</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.836 1.413 1.4743 1.4674 1.4739 1.4037 1.2702 1.3992 0.9897 1.482 1.4885 1.4831 1.475 1.3905 1.0256 1.3856 1.0175 1.0151 1.5505 1.5508 1.1094 1.5406 1.1108 1.5363 1.1028 1.107 1.1212 1.1021 1.1056 1.1209 1.5442 1.1229 1.1084 1.5306 1.1051 1.1049 1.5061 1.1111 1.1106 1.1012 1.1082 1.1095 1.4244 1.4185 1.4113 1.3985 1.0943 1.4189 1.4185 1.424 1.0981 1.4242 1.4076 1.0937 1.4146 1.0931 1.408 1.0937 1.4022 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">11 18 21 13 13 14 10 10 17 26 26 55 8 8 8 11 11 12 3 3 3 10 10 13 10 10 10 14 14 34 7 7 7 11 11 36 7 7 7 12 12 38 7 7 7 16 16 40 15 15 15 18 18 43 5 5 8 4 4 4 16 16 45 3 3 3 47 47 48 17 17 21 6 6 20 20 20 25 4 4 27 21 21 26 1 1 22 9 9 24 23 23 29 23 23 30 27 27 31 28 28 31 2 2 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">19 23 54 14 15 15 17 42 42 55 56 56 11 12 32 12 32 32 10 13 33 13 33 33 14 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 16 40 41 40 41 41 18 43 44 43 44 44 8 20 20 16 45 46 45 46 46 47 48 49 48 49 49 21 22 22 20 24 24 25 50 50 27 28 28 26 51 51 22 26 26 24 25 25 29 52 52 30 53 53 31 57 57 31 58 58 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">113.6636 117.7869 110.9853 110.7734 112.7485 111.7921 121.8445 115.9364 119.1198 119.6761 121.0778 119.2339 108.2439 113.0693 108.4749 108.9769 110.4017 107.6747 112.1184 104.7378 110.3942 112.5968 107.9542 109.0064 112.0528 108.6819 108.1491 110.9061 108.9058 108.0265 110.9374 111.8286 109.8544 109.029 107.7254 107.3145 110.6595 108.2654 111.3798 109.5321 109.5262 107.3996 113.1627 111.5598 106.9113 109.4018 108.842 106.6976 111.0663 111.2936 109.0306 108.133 109.6623 107.5816 122.1252 123.7326 114.09 106.8899 109.5242 109.602 111.124 111.0337 108.6435 105.8251 111.9323 110.9692 109.3201 109.5248 109.1964 122.6413 119.7825 117.4414 117.4335 121.3062 121.2087 121.1384 119.2798 119.5515 115.2311 124.5568 120.2121 121.3421 119.9398 118.7158 119.5424 118.2983 122.1529 121.7413 121.5496 116.7084 120.2325 118.6706 121.0969 119.7046 121.2669 119.0285 118.5164 121.3747 120.1089 118.8555 121.1236 120.0209 118.6436 118.8774 122.4789</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="150">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">19 19 19 11 11 11 23 23 23 18 18 54 54 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 17 17 17 42 42 42 10 10 42 42 55 55 56 56 8 8 8 12 12 12 32 32 32 8 8 8 11 11 11 32 32 32 3 3 3 10 10 10 33 33 33 10 10 10 34 34 34 35 35 35 7 7 7 40 40 40 41 41 41 15 15 15 43 43 43 44 44 44 5 5 8 8 17 17 22 22 17 17 21 21 6 6 20 20 20 20 50 50 4 4 28 28 4 4 27 27 21 21 51 51 1 1 22 22 23 23 52 52 23 23 53 53 27 27 57 57 28 28 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">3 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">11 11 11 19 19 19 18 18 18 23 23 21 21 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 10 10 17 17 17 17 26 26 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">10 13 33 47 48 49 16 45 46 27 28 20 24 11 36 37 11 36 37 12 38 39 12 38 39 16 40 41 16 40 41 11 12 32 11 12 32 5 20 5 20 24 25 24 25 3 13 33 3 13 33 3 13 33 14 34 35 14 34 35 14 34 35 7 36 37 7 36 37 7 36 37 7 38 39 7 38 39 7 38 39 18 43 44 18 43 44 18 43 44 4 45 46 4 45 46 4 45 46 21 22 21 22 6 24 6 24 25 50 25 50 26 51 26 51 1 26 1 26 29 52 29 52 30 53 30 53 9 25 9 25 9 24 9 24 31 57 31 57 31 58 31 58 2 30 2 30 2 29 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">-69.9718 167.6308 50.4326 -174.4582 66.5399 -55.7304 -179.8725 59.6448 -59.4547 -180.0063 -0.0214 176.7752 -5.8087 -59.3776 62.5816 -178.3731 174.4938 -63.547 55.4984 60.4016 -179.5509 -61.6864 -172.9384 -52.8909 64.9736 -66.7814 57.1044 173.4017 167.6392 -68.475 47.8223 171.3074 -67.8586 51.4972 11.406 132.2399 -108.4042 2.5355 179.9992 161.8195 -20.7168 -179.9353 -0.2425 1.3464 -178.9608 -45.4592 72.3542 -167.2699 -168.8022 -50.9888 69.3871 73.1344 -169.0523 -48.6763 -68.5834 54.3316 171.3714 51.8336 174.7486 -68.2116 171.6008 -65.4842 51.5556 177.6757 54.0963 -62.0554 55.5902 -67.9892 175.8591 -64.1784 172.2422 56.0905 -57.3169 -176.603 65.851 -178.9646 61.7492 -55.7967 62.286 -57.0002 -174.5462 -169.4455 70.0183 -48.4959 65.4947 -55.0415 -173.5557 -50.7402 -171.2763 70.2095 -176.3045 -56.8495 64.1974 -53.9172 65.5378 -173.4153 63.1185 -177.4265 -56.3796 -44.7733 130.8954 137.8096 -46.5218 -7.2645 175.3167 176.9712 -0.4476 -175.2799 2.7081 0.6108 178.5988 -177.6586 1.7822 -0.3399 179.1008 179.0705 0.0091 1.0879 -177.9735 179.937 -0.0544 -0.0486 179.9601 -179.9404 0.0464 0.0438 -179.9694 -179.3571 0.9359 1.1954 -178.5115 0.4415 -179.851 179.514 -0.7785 0.0164 -179.9784 -179.9925 0.0127 -0.0071 179.9836 -179.9942 -0.0035 -179.9763 0.0211 0.0185 -179.9841 179.9717 -0.0257 -0.0192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.1364"
                                 y3="-4.0563"
                                 z3="-0.4127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-10.2783"
                                 y3="-1.5781"
                                 z3="0.6074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.6218"
                                 y3="2.4006"
                                 z3="-1.8868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.2929"
                                 y3="0.2297"
                                 z3="-0.8507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.7243" y3="1.8779" z3="1.3396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="7.0066" y3="1.0277" z3="0.2854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.7829"
                                 y3="1.1744"
                                 z3="0.6545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="2.8671" y3="1.0290" z3="0.2412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="7.1323"
                                 y3="-3.6489"
                                 z3="-0.7586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9900"
                                 y3="2.1486"
                                 z3="0.5069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.9721"
                                 y3="2.3532"
                                 z3="-0.6211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.2543"
                                 y3="1.9663"
                                 z3="1.8367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0922"
                                 y3="1.2524"
                                 z3="-0.6387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.1561"
                                 y3="0.8984"
                                 z3="1.7506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.8361"
                                 y3="0.1604"
                                 z3="0.6134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.0582"
                                 y3="0.6961"
                                 z3="-0.1253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.1775"
                                 y3="0.9919"
                                 z3="0.6880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.1815"
                                 y3="-0.3311"
                                 z3="-0.1654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.2686"
                                 y3="3.6484"
                                 z3="-2.0924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.9554"
                                 y3="-0.2160"
                                 z3="0.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.3364"
                                 y3="-0.1481"
                                 z3="0.1249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.2877"
                                 y3="-1.4290"
                                 z3="0.1397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.5354"
                                 y3="-0.2206"
                                 z3="-0.4868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="7.0498"
                                 y3="-1.2930"
                                 z3="-0.2301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.0014"
                                 y3="-2.5739"
                                 z3="-0.2148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.3824"
                                 y3="-2.5060"
                                 z3="-0.3999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.6414"
                                 y3="0.6229"
                                 z3="-0.5922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.6934"
                                 y3="-1.5226"
                                 z3="-0.0119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.9058"
                                 y3="0.1643"
                                 z3="-0.2222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.9579"
                                 y3="-1.9810"
                                 z3="0.3583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-9.0640"
                                 y3="-1.1375"
                                 z3="0.2533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.6230"
                                 y3="3.0387"
                                 z3="0.5966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.4444"
                                 y3="3.3042"
                                 z3="-0.4547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.9570"
                                 y3="1.7005"
                                 z3="2.6356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.7953"
                                 y3="2.9216"
                                 z3="2.1238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.3574"
                                 y3="0.2891"
                                 z3="-0.9144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.7887"
                                 y3="1.4938"
                                 z3="-1.4495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.3802"
                                 y3="0.8932"
                                 z3="2.7075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.6128"
                                 y3="-0.0928"
                                 z3="1.6297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.4805"
                                 y3="-0.7760"
                                 z3="0.1644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.1568"
                                 y3="-0.0847"
                                 z3="1.6346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.4951"
                                 y3="0.2713"
                                 z3="-0.3201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.8228"
                                 y3="0.9774"
                                 z3="-1.1577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.4243"
                                 y3="1.6123"
                                 z3="0.3567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.8493"
                                 y3="-1.2308"
                                 z3="-0.6963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.4351"
                                 y3="-0.5917"
                                 z3="0.8705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.6544"
                                 y3="3.6613"
                                 z3="-3.1158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.1181"
                                 y3="3.7747"
                                 z3="-1.4163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.5664"
                                 y3="4.4811"
                                 z3="-1.9852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.2181"
                                 y3="-1.5168"
                                 z3="0.3119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.1267"
                                 y3="-1.2401"
                                 z3="-0.3744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.5240"
                                 y3="1.6379"
                                 z3="-0.9617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.8640"
                                 y3="-2.2199"
                                 z3="0.0591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.9529"
                                 y3="0.8807"
                                 z3="0.1160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.6638"
                                 y3="-4.5360"
                                 z3="-0.8870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.1327"
                                 y3="-3.5805"
                                 z3="-0.8899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.7673"
                                 y3="0.8204"
                                 z3="-0.3042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.0831"
                                 y3="-2.9965"
                                 z3="0.7224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a42" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a55" order="S"/>
                           <bond atomRefs2="a9 a56" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 Cl 1 F 1 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.7045031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27ClFN3O4/c1-30-21-13-27(8-2-10-31-15-5-3-14(24)4-6-15)9-7-19(21)26-22(29)16-11-17(23)18(25)12-20(16)28/h3-6,11-12,19,21,26,28H,2,7-10,13,25H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,29,30,27,28,12,15,14,18,22,24,13,31,23,20,25,26,10,21,11,17,1,2,9,8,7,6,5,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,22.3,29.1/rA:58ClFOOO1ONNNCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s3s10;s10;s7s11;s7s12;s7;s15;s5s8;s4s16;s3;s17;s6s20;s20;s4;s21;s1s22;s9s24s25;s23;s23;s27;s28;s2s29s30;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s16;s16;s18;s18;s19;s19;s19;s22;s24;s27;s28;s6;s9;s9;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2347053 0.0372728 0.0336339</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.05199 -0.04577 -0.03110 -0.02370 0.01006 0.02831 0.03710 0.05344 0.05714 0.05840 0.06449 0.07311 0.07609 0.08409 0.09473 0.09787 0.10171 0.10567 0.10708 0.11269 0.11916 0.12333 0.12733 0.13096 0.13595 0.13875 0.14514 0.14745 0.14895 0.15658 0.15781 0.15850 0.16336 0.16449 0.16948 0.17063 0.17882 0.18481 0.18542 0.19116 0.19418 0.20059 0.20340 0.20785 0.21137 0.21295 0.21650 0.21723 0.21898 0.22437 0.23070 0.23326 0.23901 0.24184 0.24803 0.24943 0.25225 0.25617 0.26516 0.27031 0.27329 0.27778 0.28159 0.28639 0.29086 0.29711 0.30181 0.30693 0.31334 0.31847 0.32107 0.32595 0.33304 0.33353 0.33647 0.34013 0.34458 0.35031 0.35770 0.36187 0.36362 0.36793 0.37251 0.37443 0.37620 0.38136 0.38478 0.38592 0.38810 0.39311 0.39597 0.39858 0.39984 0.40663 0.40851 0.41279 0.41690 0.42435 0.42674 0.43068 0.44069 0.44669 0.45149 0.45477 0.45561 0.46193 0.46711 0.47546 0.48222 0.48622 0.49009 0.49689 0.49957 0.50435 0.51750 0.52042 0.52459 0.53084 0.53698 0.54300 0.54515 0.55561 0.57851 0.58231 0.58962 0.60761 0.62907 0.63759 0.64055 0.64670 0.65017 0.65391 0.65647 0.66530 0.67649 0.69237 0.70504 0.70966 0.71376 0.72100 0.74000 0.74383 0.75362 0.77800 0.79787 0.81072 0.81568 0.82595 0.84257 0.84618 0.84928 0.85362 0.86827 0.87117 0.88256 0.89209 0.89682 0.90143 0.90438 0.90855 0.91354 0.91498 0.92883 0.93821 0.95023 0.96191 0.96807 0.97189 0.98224 0.98346 0.98983 0.99553 1.00980 1.02262 1.02859 1.03713 1.04906 1.05446 1.05624 1.06402 1.07334 1.09321 1.09567 1.11057 1.11216 1.12585 1.12941 1.14346 1.15212 1.15795 1.16352 1.16445 1.17386 1.18786 1.19389 1.20130 1.22756 1.23425 1.25633 1.26653 1.27787 1.29661 1.29960 1.30864 1.31881 1.37035 1.40662 1.44061 1.44476 1.46332 1.51404 1.54606 1.62579 1.73134 1.74606 1.78541 1.80759 1.96309 5.86740 5.89935 5.91280 8.87666 22.26038 22.26634 22.47845 22.49739 22.51119 22.51589 22.55428 22.56064 22.58804 22.59494 22.60051 22.60846 22.61821 22.63931 22.66874 22.67233 22.68576 22.69743 22.69985 22.71425 22.77809 22.81134 31.48441 31.53465 31.56084 41.52784 41.57375 41.57661 41.59285 52.99890 217.79633</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="372">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="372">-100.71593 -24.27832 -18.79246 -18.78785 -18.76159 -18.71388 -14.01730 -14.00833 -13.99519 -9.98464 -9.98198 -9.97452 -9.96888 -9.96413 -9.95355 -9.95159 -9.94927 -9.92901 -9.92875 -9.92340 -9.92045 -9.92011 -9.91732 -9.91286 -9.91283 -9.91059 -9.91057 -9.91014 -9.90818 -9.89337 -9.88920 -9.19701 -7.02215 -7.00884 -7.00857 -1.13250 -0.99480 -0.99170 -0.96024 -0.95011 -0.86442 -0.86391 -0.84135 -0.81430 -0.79427 -0.77683 -0.73718 -0.71653 -0.69679 -0.69612 -0.69289 -0.67569 -0.67091 -0.63202 -0.62347 -0.59590 -0.59422 -0.57806 -0.56997 -0.55906 -0.54394 -0.53616 -0.53466 -0.52469 -0.50666 -0.50130 -0.49241 -0.48102 -0.47463 -0.45725 -0.45294 -0.45172 -0.44838 -0.43718 -0.43364 -0.42916 -0.42620 -0.41229 -0.41059 -0.40703 -0.40595 -0.39811 -0.39038 -0.38920 -0.38793 -0.38621 -0.37829 -0.37616 -0.36911 -0.36730 -0.35776 -0.35471 -0.34800 -0.34263 -0.33928 -0.33361 -0.33034 -0.32765 -0.32285 -0.31239 -0.30819 -0.30665 -0.30525 -0.29879 -0.29437 -0.28681 -0.28507 -0.28395 -0.26265 -0.26136 -0.25964 -0.23954 -0.20806 -0.20726 -0.20406 -0.19473 -0.18946 -0.18058 -0.17353 -0.05199 -0.04577 -0.03110 -0.02370 0.01006 0.02831 0.03710 0.05344 0.05714 0.05840 0.06449 0.07311 0.07609 0.08409 0.09473 0.09787 0.10171 0.10567 0.10708 0.11269 0.11916 0.12333 0.12733 0.13096 0.13595 0.13875 0.14514 0.14745 0.14895 0.15658 0.15781 0.15850 0.16336 0.16449 0.16948 0.17063 0.17882 0.18481 0.18542 0.19116 0.19418 0.20059 0.20340 0.20785 0.21137 0.21295 0.21650 0.21723 0.21898 0.22437 0.23070 0.23326 0.23901 0.24184 0.24803 0.24943 0.25225 0.25617 0.26516 0.27031 0.27329 0.27778 0.28159 0.28639 0.29086 0.29711 0.30181 0.30693 0.31334 0.31847 0.32107 0.32595 0.33304 0.33353 0.33647 0.34013 0.34458 0.35031 0.35770 0.36187 0.36362 0.36793 0.37251 0.37443 0.37620 0.38136 0.38478 0.38592 0.38810 0.39311 0.39597 0.39858 0.39984 0.40663 0.40851 0.41279 0.41690 0.42435 0.42674 0.43068 0.44069 0.44669 0.45149 0.45477 0.45561 0.46193 0.46711 0.47546 0.48222 0.48622 0.49009 0.49689 0.49957 0.50435 0.51750 0.52042 0.52459 0.53084 0.53698 0.54300 0.54515 0.55561 0.57851 0.58231 0.58962 0.60761 0.62907 0.63759 0.64055 0.64670 0.65017 0.65391 0.65647 0.66530 0.67649 0.69237 0.70504 0.70966 0.71376 0.72100 0.74000 0.74383 0.75362 0.77800 0.79787 0.81072 0.81568 0.82595 0.84257 0.84618 0.84928 0.85362 0.86827 0.87117 0.88256 0.89209 0.89682 0.90143 0.90438 0.90855 0.91354 0.91498 0.92883 0.93821 0.95023 0.96191 0.96807 0.97189 0.98224 0.98346 0.98983 0.99553 1.00980 1.02262 1.02859 1.03713 1.04906 1.05446 1.05624 1.06402 1.07334 1.09321 1.09567 1.11057 1.11216 1.12585 1.12941 1.14346 1.15212 1.15795 1.16352 1.16445 1.17386 1.18786 1.19389 1.20130 1.22756 1.23425 1.25633 1.26653 1.27787 1.29661 1.29960 1.30864 1.31881 1.37035 1.40662 1.44061 1.44476 1.46332 1.51404 1.54606 1.62579 1.73134 1.74606 1.78541 1.80759 1.96309 5.86740 5.89935 5.91280 8.87666 22.26038 22.26634 22.47845 22.49739 22.51119 22.51589 22.55428 22.56064 22.58804 22.59494 22.60051 22.60846 22.61821 22.63931 22.66874 22.67233 22.68576 22.69743 22.69985 22.71425 22.77809 22.81134 31.48441 31.53465 31.56084 41.52784 41.57375 41.57661 41.59285 52.99890 217.79633</array>
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                             dataType="xsd:double"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 id="a26"
                                 x3="6.236716"
                                 y3="-2.642351"
                                 z3="-0.711053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.559631"
                                 y3="0.177171"
                                 z3="-1.22059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.816328"
                                 y3="-1.403719"
                                 z3="0.511212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.834444"
                                 y3="-0.419627"
                                 z3="-1.230207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.096434"
                                 y3="-2.005807"
                                 z3="0.504209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-9.076021"
                                 y3="-1.502968"
                                 z3="-0.363967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.733873"
                                 y3="3.248089"
                                 z3="0.691886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.502107"
                                 y3="3.523053"
                                 z3="-0.24993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.227388"
                                 y3="1.857247"
                                 z3="2.72234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.952735"
                                 y3="3.040497"
                                 z3="2.307185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.394731"
                                 y3="0.474457"
                                 z3="-0.769597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.853848"
                                 y3="1.699212"
                                 z3="-1.154301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.105717"
                                 y3="0.890327"
                                 z3="2.922522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.879729"
                                 y3="0.006313"
                                 z3="1.711182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.465242"
                                 y3="-0.681868"
                                 z3="0.614453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.074787"
                                 y3="0.222775"
                                 z3="2.033856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.812393"
                                 y3="0.893472"
                                 z3="-0.790147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.820346"
                                 y3="0.769072"
                                 z3="-0.923739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.258483"
                                 y3="1.837994"
                                 z3="0.434561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.997704"
                                 y3="-1.165947"
                                 z3="0.2254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.543474"
                                 y3="-0.020146"
                                 z3="1.508386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.59673"
                                 y3="3.584758"
                                 z3="-3.231768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.291902"
                                 y3="3.71139"
                                 z3="-1.573747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.793399"
                                 y3="4.629369"
                                 z3="-1.997403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.075966"
                                 y3="-1.491108"
                                 z3="0.068442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.038306"
                                 y3="-1.431321"
                                 z3="-0.556654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.326041"
                                 y3="1.021098"
                                 z3="-1.875864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.050534"
                                 y3="-1.793507"
                                 z3="1.186813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.955063"
                                 y3="0.765338"
                                 z3="0.198229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.34192"
                                 y3="-4.621516"
                                 z3="-1.361559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.892123"
                                 y3="-3.808204"
                                 z3="-1.261387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.627241"
                                 y3="-0.058518"
                                 z3="-1.891442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.328007"
                                 y3="-2.849564"
                                 z3="1.160727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a42" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a55" order="S"/>
                           <bond atomRefs2="a9 a56" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 Cl 1 F 1 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.7045031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27ClFN3O4/c1-30-21-13-27(8-2-10-31-15-5-3-14(24)4-6-15)9-7-19(21)26-22(29)16-11-17(23)18(25)12-20(16)28/h3-6,11-12,19,21,26,28H,2,7-10,13,25H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,29,30,27,28,12,15,14,18,22,24,13,31,23,20,25,26,10,21,11,17,1,2,9,8,7,6,5,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,22.3,29.1/rA:58ClFOOO1ONNNCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s3s10;s10;s7s11;s7s12;s7;s15;s5s8;s4s16;s3;s17;s6s20;s20;s4;s21;s1s22;s9s24s25;s23;s23;s27;s28;s2s29s30;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s16;s16;s18;s18;s19;s19;s19;s22;s24;s27;s28;s6;s9;s9;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2089863 0.0374963 0.0336854</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= 331 331 332 333 334 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 29890 NPrTT= 151157 LenC2= 20601 LenP2D= 60919.</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= 372 RedAO= T EigKep= 3.23D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 336 337 339 339 339 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.13117665892</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1876.56501887152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.566157787398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.19975524058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.634736369065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.49770021993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297944979344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.59700819085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099307970927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66003742931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063029238459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66486012848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004822699165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66640408935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001543960870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66663186101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000227771663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66663847507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006614059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66679550685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000157031781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66680736073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011853874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66680067933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006681399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66680867925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007999926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66680901128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66680901686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66680901695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.66680901695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1877.66680902</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.871731229743e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.050019394905e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.703984199752e+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=      438282 IEndB=      438282 NGot=   402653184 MDV=   402370299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402370299 LenY=   402231474</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">1.67857263e+00 -1.00703736e+00 -4.87041501e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">17 9 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019426017 -0.042308943 -0.006043467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047881693 -0.017182014 0.014097080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007077866 -0.020092111 -0.020373422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003910131 0.029904731 -0.014960618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010032182 0.052500058 0.033360959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003063360 0.024802227 0.003794782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000234986 0.003272560 0.003660371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099564 -0.004867333 -0.002831734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012646744 0.013245877 0.004658749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000556413 0.006933549 0.012238281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006133281 -0.004789622 0.013024108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008317735 0.001520092 0.005916413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002229515 0.010281462 -0.005502190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006575961 0.010785552 0.005325846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014002386 0.010087224 0.001979043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007504644 -0.000364571 -0.008779216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008359619 -0.034799476 -0.024081978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023946532 -0.003776384 0.007331211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012910577 0.009597486 -0.012218822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026727249 0.010605708 0.000606144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009949106 -0.012296225 -0.000990211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006290673 -0.011807706 -0.003170218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000299021 -0.007566727 0.001342246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000905043 0.004705402 0.001014720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003791571 0.031178241 0.007375764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032472663 -0.036624131 -0.013043628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002416078 0.011583108 -0.005386680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004094973 -0.015005382 0.005091079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009562041 0.006628858 -0.001842145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004381530 -0.010644873 0.004342100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040864025 0.013096497 -0.011150907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005028785 0.004639949 0.000883272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003870209 0.006764703 0.006573800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005400283 -0.000757924 0.001647922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003810717 0.005246315 0.001400086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008062617 -0.013723735 -0.003299802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005060211 0.001105712 -0.001365946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005545088 -0.001257272 0.002959333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007565614 -0.013516366 -0.000828267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004045478 -0.012384804 -0.006652876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001731992 -0.000145479 0.007281988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002148967 -0.002371954 -0.006779751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003420787 0.001131755 -0.006116437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000119746 0.002667957 0.004486461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003792210 -0.009641334 -0.001619655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005205137 -0.004641535 0.006206612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001472790 -0.001656618 -0.005705706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007334571 0.004613754 0.006652260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005506889 0.009442944 0.003068378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004320601 0.000290050 0.001467976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006458590 -0.001055493 -0.001280057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002771891 0.004331290 -0.001732009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005305519 -0.001142392 -0.000257645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016796320 0.001519859 -0.002542697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000951279 -0.004662764 -0.000826124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002716770 -0.000853739 -0.000517398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005317426 0.003078523 -0.000026431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001985615 -0.005624533 0.002139056</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052500058</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012244692</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70956433370</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70961468007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050346368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70961481955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70961477784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70961490273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70961490465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70961490476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70961490477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1877.70961490</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.869603040255e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.042081013516e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.665787463354e+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=      438282 IEndB=      438282 NGot=   402653184 MDV=   402370299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402370299 LenY=   402231474</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="372">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="372">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                  </module>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">Cl F O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                            dictRef="x:d"
                            size="3">2.29505440e+00 -4.52408060e-01 -8.01274616e-01</array>
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               <property dictRef="cc:forces">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                        inline="InChI=1S/C22H27ClFN3O4/c1-30-21-13-27(8-2-10-31-15-5-3-14(24)4-6-15)9-7-19(21)26-22(29)16-11-17(23)18(25)12-20(16)28/h3-6,11-12,19,21,26,28H,2,7-10,13,25H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,29,30,27,28,12,15,14,18,22,24,13,31,23,20,25,26,10,21,11,17,1,2,9,8,7,6,5,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,22.3,29.1/rA:58ClFOOO1ONNNCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s3s10;s10;s7s11;s7s12;s7;s15;s5s8;s4s16;s3;s17;s6s20;s20;s4;s21;s1s22;s9s24s25;s23;s23;s27;s28;s2s29s30;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s16;s16;s18;s18;s19;s19;s19;s22;s24;s27;s28;s6;s9;s9;s29;s30;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000147039</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-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">168</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H27ClFN3O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.86101"
                        y3="-4.12406"
                        z3="-0.90829"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-10.35463"
                        y3="-2.1044"
                        z3="-0.37178"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.5279"
                        y3="2.51985"
                        z3="-1.82798"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.31818"
                        y3="0.35971"
                        z3="-0.43059"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.53314"
                        y3="1.52829"
                        z3="1.85685"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.97964"
                        y3="0.89651"
                        z3="0.30222"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.66514"
                        y3="1.30478"
                        z3="0.92637"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.95463"
                        y3="1.21704"
                        z3="0.1726"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.88284"
                        y3="-3.78469"
                        z3="-1.15547"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.10273"
                        y3="2.33952"
                        z3="0.60844"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.99318"
                        y3="2.54791"
                        z3="-0.4543"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.43951"
                        y3="2.09849"
                        z3="1.98933"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.07106"
                        y3="1.43436"
                        z3="-0.42518"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.38197"
                        y3="0.98544"
                        z3="1.93491"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.78554"
                        y3="0.33406"
                        z3="0.96966"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.01928"
                        y3="0.79409"
                        z3="0.16301"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.1414"
                        y3="0.90054"
                        z3="0.82448"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.22746"
                        y3="-0.10167"
                        z3="0.44686"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.35338"
                        y3="3.68594"
                        z3="-2.16257"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.87199"
                        y3="-0.27671"
                        z3="0.23411"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.28486"
                        y3="-0.29236"
                        z3="0.05381"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.15963"
                        y3="-1.46228"
                        z3="-0.08078"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.54867"
                        y3="-0.31125"
                        z3="-0.35304"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.94997"
                        y3="-1.44697"
                        z3="-0.41111"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.8236"
                        y3="-2.60509"
                        z3="-0.53801"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.23672"
                        y3="-2.64235"
                        z3="-0.71105"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.55963"
                        y3="0.17717"
                        z3="-1.22059"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.81633"
                        y3="-1.40372"
                        z3="0.51121"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-8.83444"
                        y3="-0.41963"
                        z3="-1.23021"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-8.09643"
                        y3="-2.00581"
                        z3="0.50421"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-9.07602"
                        y3="-1.50297"
                        z3="-0.36397"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.73387"
                        y3="3.24809"
                        z3="0.69189"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.50211"
                        y3="3.52305"
                        z3="-0.24993"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.22739"
                        y3="1.85725"
                        z3="2.72234"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.95274"
                        y3="3.0405"
                        z3="2.30719"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.39473"
                        y3="0.47446"
                        z3="-0.7696"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.85385"
                        y3="1.69921"
                        z3="-1.1543"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.10572"
                        y3="0.89033"
                        z3="2.92252"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.87973"
                        y3="0.00631"
                        z3="1.71118"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.46524"
                        y3="-0.68187"
                        z3="0.61445"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.07479"
                        y3="0.22278"
                        z3="2.03386"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.81239"
                        y3="0.89347"
                        z3="-0.79015"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.82035"
                        y3="0.76907"
                        z3="-0.92374"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.25848"
                        y3="1.83799"
                        z3="0.43456"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.9977"
                        y3="-1.16595"
                        z3="0.2254"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.54347"
                        y3="-0.02015"
                        z3="1.50839"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.59673"
                        y3="3.58476"
                        z3="-3.23177"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.2919"
                        y3="3.71139"
                        z3="-1.57375"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.7934"
                        y3="4.62937"
                        z3="-1.9974"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.07597"
                        y3="-1.49111"
                        z3="0.06844"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.03831"
                        y3="-1.43132"
                        z3="-0.55665"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.32604"
                        y3="1.0211"
                        z3="-1.87586"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.05053"
                        y3="-1.79351"
                        z3="1.18681"/>
                  <atom elementType="H"
                        id="a54"
                        x3="7.95506"
                        y3="0.76534"
                        z3="0.19823"/>
                  <atom elementType="H"
                        id="a55"
                        x3="6.34192"
                        y3="-4.62152"
                        z3="-1.36156"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.89212"
                        y3="-3.8082"
                        z3="-1.26139"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-9.62724"
                        y3="-0.05852"
                        z3="-1.89144"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-8.32801"
                        y3="-2.84956"
                        z3="1.16073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a42" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a55" order="S"/>
                  <bond atomRefs2="a9 a56" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a51" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
               </bondArray>
               <formula concise="C 22 H 27 Cl 1 F 1 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">424.7045031999997</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/C22H27ClFN3O4/c1-30-21-13-27(8-2-10-31-15-5-3-14(24)4-6-15)9-7-19(21)26-22(29)16-11-17(23)18(25)12-20(16)28/h3-6,11-12,19,21,26,28H,2,7-10,13,25H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,29,30,27,28,12,15,14,18,22,24,13,31,23,20,25,26,10,21,11,17,1,2,9,8,7,6,5,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,22.3,29.1/rA:58ClFOOO1ONNNCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s3s10;s10;s7s11;s7s12;s7;s15;s5s8;s4s16;s3;s17;s6s20;s20;s4;s21;s1s22;s9s24s25;s23;s23;s27;s28;s2s29s30;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s16;s16;s18;s18;s19;s19;s19;s22;s24;s27;s28;s6;s9;s9;s29;s30;/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-11756.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=000147039-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">000147039</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">35 19 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">3 1 0 0 0 0 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000668 0.000101 0.095300 0.022682</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.835412e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3007.7100819590</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">864</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">119</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">119</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H27ClFN3O4</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="3.732457"
                                 y3="4.039309"
                                 z3="0.342508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-10.4850"
                                 y3="1.989189"
                                 z3="0.007401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.382992"
                                 y3="-2.433467"
                                 z3="2.078562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.45361"
                                 y3="-0.455497"
                                 z3="0.394467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.403856"
                                 y3="-1.916057"
                                 z3="-1.689624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.845781"
                                 y3="-1.097965"
                                 z3="-0.216826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.797408"
                                 y3="-1.570044"
                                 z3="-0.81498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.819693"
                                 y3="-1.393811"
                                 z3="-0.063907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.752675"
                                 y3="3.729174"
                                 z3="0.642183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.96724"
                                 y3="-2.560823"
                                 z3="-0.358955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.853333"
                                 y3="-2.632721"
                                 z3="0.717145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.309634"
                                 y3="-2.49383"
                                 z3="-1.761773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.208611"
                                 y3="-1.530045"
                                 z3="0.544477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.254073"
                                 y3="-1.381184"
                                 z3="-1.851468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.915736"
                                 y3="-0.610762"
                                 z3="-0.984029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.153368"
                                 y3="-0.964236"
                                 z3="-0.130942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.009497"
                                 y3="-1.16327"
                                 z3="-0.745637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.358741"
                                 y3="-0.109352"
                                 z3="-0.529597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.204948"
                                 y3="-3.54962"
                                 z3="2.559939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.740184"
                                 y3="0.077626"
                                 z3="-0.304618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.152396"
                                 y3="0.113681"
                                 z3="-0.122144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.028964"
                                 y3="1.294357"
                                 z3="-0.143636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.682493"
                                 y3="0.202254"
                                 z3="0.228575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.818016"
                                 y3="1.316483"
                                 z3="0.196995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.693451"
                                 y3="2.484496"
                                 z3="0.169344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.105987"
                                 y3="2.541085"
                                 z3="0.34192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.697632"
                                 y3="-0.17208"
                                 z3="1.14652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.944805"
                                 y3="1.178153"
                                 z3="-0.766847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-8.971306"
                                 y3="0.423085"
                                 z3="1.07623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-8.223752"
                                 y3="1.778247"
                                 z3="-0.840414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-9.207543"
                                 y3="1.389644"
                                 z3="0.08008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.596918"
                                 y3="-3.473613"
                                 z3="-0.325369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.361128"
                                 y3="-3.62507"
                                 z3="0.634687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.10071"
                                 y3="-2.347533"
                                 z3="-2.51613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.822216"
                                 y3="-3.467536"
                                 z3="-1.960952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.25776"
                                 y3="-0.535224"
                                 z3="0.767684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.994628"
                                 y3="-1.70026"
                                 z3="1.297957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.229745"
                                 y3="-1.409913"
                                 z3="-2.845126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.752905"
                                 y3="-0.382469"
                                 z3="-1.75028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.594788"
                                 y3="0.441206"
                                 z3="-0.757711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.200805"
                                 y3="-0.633339"
                                 z3="-2.05491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.674508"
                                 y3="-0.951904"
                                 z3="0.850119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.958437"
                                 y3="-0.803476"
                                 z3="0.944876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.393595"
                                 y3="-2.033595"
                                 z3="-0.270436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.127733"
                                 y3="0.973951"
                                 z3="-0.442384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.670954"
                                 y3="-0.322841"
                                 z3="-1.573763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.444508"
                                 y3="-3.315566"
                                 z3="3.608968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.145602"
                                 y3="-3.650064"
                                 z3="1.982649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.643745"
                                 y3="-4.505494"
                                 z3="2.512127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.945924"
                                 y3="1.305846"
                                 z3="-0.299562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="7.905775"
                                 y3="1.317611"
                                 z3="0.34764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.468129"
                                 y3="-0.927548"
                                 z3="1.903327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.175742"
                                 y3="1.479051"
                                 z3="-1.482958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.821063"
                                 y3="-0.956225"
                                 z3="-0.126258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.212625"
                                 y3="4.586027"
                                 z3="0.739614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.761602"
                                 y3="3.7643"
                                 z3="0.748289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.767262"
                                 y3="0.148879"
                                 z3="1.774387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-8.451233"
                                 y3="2.533388"
                                 z3="-1.598426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a54" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a42" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a55" order="S"/>
                           <bond atomRefs2="a9 a56" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a44" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a50" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a51" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a53" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a57" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 27 Cl 1 F 1 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">424.7045031999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H27ClFN3O4/c1-30-21-13-27(8-2-10-31-15-5-3-14(24)4-6-15)9-7-19(21)26-22(29)16-11-17(23)18(25)12-20(16)28/h3-6,11-12,19,21,26,28H,2,7-10,13,25H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,16,29,30,27,28,12,15,14,18,22,24,13,31,23,20,25,26,10,21,11,17,1,2,9,8,7,6,5,3,4/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.3,22.3,29.1/rA:58ClFOOO1ONNNCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s3s10;s10;s7s11;s7s12;s7;s15;s5s8;s4s16;s3;s17;s6s20;s20;s4;s21;s1s22;s9s24s25;s23;s23;s27;s28;s2s29s30;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s16;s16;s18;s18;s19;s19;s19;s22;s24;s27;s28;s6;s9;s9;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2089863 0.0374963 0.0336854</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= 29890 NPrTT= 151157 LenC2= 20601 LenP2D= 60919.</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= 372 RedAO= T EigKep= 3.23D-04 NBF= 372</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372</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= 335 335 337 337 338 MxSgAt= 58 MxSgA2= 58.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.21646635627</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1876.57604610951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.640420246756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.23067038072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.654624271214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.60311657457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.372446193846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.63463430093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031517726362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70445468345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069820382516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70843485975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003980176303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70929373646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000858876710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70949762171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203885253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70950633185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008710139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70950067014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005661713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70951044669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009776552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70950732805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003118644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70951138819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004060143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70951150477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70951151172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70951151201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70951151202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.70951151212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</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">-1877.70951151</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.869603586563e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.042081101777e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.665787837732e+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=      438898 IEndB=      438898 NGot=   402653184 MDV=   402369683</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402369683 LenY=   402230858</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652228 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= 560000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.01D-14 1.00D-09 XBig12= 5.61D+02 1.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.01D-14 1.00D-09 XBig12= 1.85D+02 2.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 8.50D-01 1.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 4.41D-04 2.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">121 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 7.80D-08 2.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 7.55D-12 2.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 3.53D-15 5.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 833 with 177 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 291.44 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">375.754 -9.551 294.005 -2.671 -2.377 204.559</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">577.853 -37.481 560.952 -18.090 8.634 373.112</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">PT12769.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T12:24:07.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="119">-100.71146 -24.26565 -18.79777 -18.79407 -18.77288 -18.72010 -14.02611 -14.01384 -13.99406 -9.99215 -9.98283 -9.98278 -9.97843 -9.97046 -9.96268 -9.96014 -9.95667 -9.94117 -9.93895 -9.92807 -9.92590 -9.92128 -9.91995 -9.91966 -9.91906 -9.91865 -9.91811 -9.91767 -9.91476 -9.90158 -9.89061 -9.19036 -7.01586 -7.00264 -7.00213 -1.09269 -0.97939 -0.97066 -0.94215 -0.93168 -0.86659 -0.84951 -0.83206 -0.79722 -0.78782 -0.76547 -0.73238 -0.71270 -0.69347 -0.69153 -0.68767 -0.67209 -0.66929 -0.62816 -0.62147 -0.59469 -0.58852 -0.57487 -0.56546 -0.55432 -0.53900 -0.53445 -0.52644 -0.52018 -0.49862 -0.49406 -0.49198 -0.47326 -0.46488 -0.45012 -0.44792 -0.44673 -0.44203 -0.43612 -0.42666 -0.42407 -0.41764 -0.41010 -0.40477 -0.40007 -0.39561 -0.39013 -0.38669 -0.38613 -0.37968 -0.37888 -0.37602 -0.37083 -0.36423 -0.36224 -0.35067 -0.34675 -0.34064 -0.33816 -0.33464 -0.33293 -0.32891 -0.32515 -0.31971 -0.31375 -0.31186 -0.30481 -0.29997 -0.29712 -0.29224 -0.28793 -0.28483 -0.28186 -0.27151 -0.26775 -0.26225 -0.23917 -0.21798 -0.21215 -0.20889 -0.19420 -0.19357 -0.18326 -0.16911</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="253">-0.05359 -0.04985 -0.03986 -0.02782 -0.02563 0.00643 0.02673 0.03852 0.04534 0.05055 0.05153 0.06421 0.07296 0.08261 0.08832 0.09025 0.09359 0.09753 0.09783 0.10110 0.10840 0.11436 0.11855 0.12488 0.12718 0.13505 0.13893 0.14082 0.14388 0.14568 0.14623 0.15023 0.15393 0.15511 0.16055 0.16715 0.17083 0.17516 0.17617 0.17867 0.18441 0.18881 0.19321 0.19755 0.19951 0.20314 0.20744 0.20958 0.21462 0.21584 0.22482 0.22862 0.23398 0.23748 0.24162 0.24505 0.25267 0.25495 0.25870 0.26244 0.26706 0.26910 0.27428 0.28001 0.28853 0.29395 0.29465 0.29842 0.29939 0.30731 0.31272 0.31782 0.32567 0.32910 0.33060 0.33384 0.33790 0.34184 0.34778 0.35207 0.35712 0.35889 0.36296 0.36490 0.37023 0.37155 0.37465 0.38188 0.38221 0.38473 0.38840 0.39273 0.39732 0.39877 0.39948 0.40496 0.40674 0.41022 0.41881 0.42356 0.42535 0.42950 0.43765 0.44138 0.44804 0.44972 0.45475 0.46798 0.47223 0.47773 0.48177 0.48293 0.49474 0.49800 0.50419 0.51405 0.51411 0.52165 0.52933 0.53251 0.54108 0.54317 0.57041 0.57353 0.57937 0.60484 0.61215 0.61533 0.62473 0.63210 0.64310 0.64602 0.64778 0.65178 0.67148 0.69042 0.69844 0.70846 0.71195 0.71929 0.73496 0.74748 0.75122 0.77171 0.78419 0.80761 0.81783 0.82889 0.83009 0.83280 0.84591 0.85581 0.85702 0.86931 0.87360 0.88273 0.89005 0.89401 0.89824 0.90287 0.91257 0.91540 0.92882 0.93164 0.94289 0.95535 0.95965 0.96284 0.97519 0.98464 0.98720 0.98904 1.00029 1.01334 1.01756 1.03436 1.03921 1.04862 1.05113 1.06068 1.06712 1.07527 1.08947 1.09558 1.10394 1.10990 1.12187 1.12511 1.13428 1.13817 1.14984 1.15864 1.16687 1.17471 1.18742 1.20068 1.20885 1.22166 1.25065 1.26209 1.26593 1.28191 1.28586 1.30910 1.31219 1.36367 1.38409 1.42087 1.43514 1.46335 1.49307 1.53058 1.60871 1.71334 1.74048 1.78051 1.78837 1.94556 5.87086 5.90587 5.91654 8.82477 22.25396 22.26338 22.46731 22.48774 22.50384 22.50591 22.53306 22.55778 22.57386 22.58588 22.59472 22.59851 22.60390 22.63389 22.65454 22.66374 22.67162 22.67604 22.68962 22.69742 22.75713 22.78123 31.47702 31.52207 31.55483 41.51544 41.54955 41.56325 41.58293 52.99743 217.72847</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="58">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">Cl F O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.079516 -0.212984 -0.290270 -0.264902 -0.254838 -0.397539 -0.070392 -0.423900 -0.686730 -0.065713 -0.121369 -0.450545 -0.421210 -0.371320 -0.320492 -0.426643 0.158991 -0.312442 -0.518063 0.184208 0.147223 -0.366234 0.361596 -0.584356 -0.385093 0.693493 -0.343383 -0.307787 -0.340054 -0.368964 0.310977 0.269473 0.219567 0.260085 0.209599 0.188244 0.236987 0.215006 0.188364 0.174007 0.201411 0.332563 0.225890 0.232250 0.203986 0.206478 0.235901 0.226142 0.207894 0.272338 0.214255 0.256689 0.254286 0.354384 0.323269 0.311717 0.255601 0.251863</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl F O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.079516 -0.212984 -0.290270 -0.264902 -0.254838 -0.043155 -0.070392 -0.091336 -0.051743 0.203760 0.098198 0.019139 0.004020 0.032050 0.054926 0.031498 0.158991 0.098022 0.151875 0.184208 0.147223 -0.093897 0.361596 -0.370100 -0.385093 0.693493 -0.086694 -0.053501 -0.084453 -0.117101 0.310977</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">2.29333980e+00 5.45734870e-01 7.47167546e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.75753663e+02 -9.55080706e+00 2.94005149e+02 -2.67148933e+00 -2.37660637e+00 2.04558712e+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">-9.9483 -4.2261 -2.6352 0.0011 0.0012 0.0015 7.0953 12.8873 14.8620</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="168">6.8709 12.7226 14.7171 19.7306 29.7432 37.5422 49.0418 55.1276 72.7047 86.6828 96.3050 100.3819 118.3602 127.1954 135.4488 147.9100 165.8843 172.2717 176.9228 199.1465 212.5427 222.8587 236.0397 249.1607 253.1849 274.5451 281.8714 300.3677 321.2884 323.2093 340.2817 355.0965 361.4325 364.8894 381.8621 388.3435 396.0765 419.1977 420.3166 424.3895 446.5714 451.2912 481.3640 483.2708 506.9756 513.3019 535.2720 544.3256 563.3189 581.1794 606.3824 627.1207 632.2008 674.0430 684.3497 703.6905 710.4069 723.8936 736.4318 752.5898 777.5372 784.7016 795.7246 816.8888 817.6369 825.1036 828.8703 850.4105 875.8682 883.6634 894.0023 915.9776 918.3002 943.7763 955.9256 971.1866 989.0078 997.2986 997.9989 1012.2593 1036.2435 1042.7895 1049.8800 1074.3125 1083.1202 1089.2626 1101.3363 1104.9454 1115.8903 1121.1431 1132.0552 1141.6024 1146.5158 1153.3537 1161.1231 1168.3905 1183.9401 1184.5734 1209.6353 1212.4241 1221.5424 1228.2482 1246.5821 1262.6916 1271.2418 1277.8163 1281.7536 1290.3646 1291.4536 1304.8840 1307.5551 1317.0183 1331.0591 1340.6310 1346.2910 1368.6406 1370.7775 1379.3713 1389.7561 1397.0515 1401.1787 1415.9670 1420.6187 1433.6792 1452.3291 1457.5622 1461.1183 1461.9148 1470.7921 1473.1694 1477.1592 1478.4280 1487.7445 1496.3278 1518.8490 1570.0692 1598.3864 1598.7241 1618.7325 1618.9080 1642.4286 2826.3501 2844.5688 2857.1555 2941.7476 2944.8562 2967.5465 2979.5832 2998.4592 2999.4500 3006.2742 3012.3711 3028.2366 3032.7948 3067.6241 3080.9200 3083.0370 3107.5708 3112.5963 3158.0985 3159.7665 3161.7323 3178.4856 3182.7211 3490.2074 3552.2877 3574.3303 3700.1450</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">8.3164 8.3313 3.8777 5.3144 5.9578 4.9450 6.2291 5.5135 3.8235 6.6641 3.4467 4.4757 4.2200 2.3856 2.6685 2.9350 6.7247 2.4224 7.2231 1.8401 6.3310 3.8253 3.1445 4.9728 4.0097 4.6898 3.2328 3.8149 3.6514 1.4319 3.0477 7.4528 4.1635 3.9018 2.2714 1.6119 3.9418 3.0736 4.0675 3.4000 3.4432 3.3287 2.4329 1.4930 2.4675 4.5072 4.4070 3.5570 3.6622 6.6072 1.3517 6.9301 4.7486 4.0800 3.1355 3.6659 3.3265 6.4830 6.5095 4.7260 1.2129 2.1333 1.2544 2.6052 4.5456 1.6238 4.3130 3.8130 3.1547 1.2381 1.5151 2.7451 1.3871 1.3319 2.5937 4.1073 3.3211 2.7021 3.3177 1.7474 2.4732 3.4397 2.4054 2.1097 3.0254 2.2151 2.2663 1.2889 1.3928 1.8760 2.1949 1.7078 2.1440 1.3917 1.4062 2.1903 1.4512 1.6679 1.5847 1.7486 1.3397 6.2084 1.6757 1.3515 1.3136 1.2564 1.2440 1.2668 1.2379 1.4111 1.5267 3.2943 1.5614 1.4574 1.4073 1.3501 2.4679 1.7106 1.7847 1.4964 5.1818 3.7950 6.1338 1.1723 1.7692 1.1203 1.0818 1.0595 1.1158 1.0936 1.0535 1.1897 1.3610 1.5062 4.1132 6.5334 7.3795 7.4872 1.8646 6.6182 2.2991 1.0709 1.0713 1.0694 1.0550 1.0335 1.0829 1.0834 1.0899 1.1017 1.0668 1.0610 1.1033 1.0875 1.0891 1.1033 1.0991 1.0989 1.0910 1.0919 1.0879 1.0885 1.0969 1.0978 1.0770 1.0457 1.0661 1.1035</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="168">0.0678 0.1767 0.2132 0.0826 1.1861 3.1338 3.9830 3.3547 3.2344 1.9576 0.9965 1.0754 0.8514 4.2492 0.8879 4.0041 5.8806 1.1775 2.5917 0.3596 7.3177 1.9436 8.7811 1.8373 1.3115 12.3375 2.1787 5.8520 9.1183 95.9496 3.7735 0.1714 5.8515 7.7238 40.6083 75.4331 1.2394 0.0537 4.6858 27.1099 37.3709 49.5762 12.5004 93.3777 21.6051 2.3184 7.9992 25.5893 9.7304 10.0458 86.3702 0.7268 9.5366 6.6156 10.2779 0.1630 21.7068 65.9545 1.4843 1.0729 7.0568 4.7763 3.3624 40.5715 16.5317 93.3887 1.9222 44.3970 2.5550 0.3255 13.9952 12.3257 1.2922 0.1050 1.6822 112.8016 14.5430 14.2720 13.2513 3.6101 21.2042 100.0314 5.3517 30.2914 37.3374 12.6318 92.4985 28.3517 5.7526 11.6543 100.9292 46.7575 22.5394 23.0969 16.3347 12.4815 68.3606 150.3760 25.4518 6.1799 7.0750 128.0665 116.1417 19.4223 29.6329 12.9548 16.1693 11.2609 9.3914 26.6661 21.1337 73.9645 51.9739 4.4117 21.6006 15.2875 3.6142 1.9001 36.8988 34.3633 9.5796 1.2287 35.5044 20.6695 439.5202 72.4185 2.9881 2.8141 22.9437 13.9815 16.3600 60.9747 136.3646 86.3500 38.9008 29.5389 186.6404 5.4618 10.6502 7.8798 474.5650 58.0884 33.8948 185.7847 35.1901 57.1466 21.9232 56.2865 5.2998 43.0056 42.9031 24.3049 57.1121 59.9212 41.5921 34.9433 12.5453 24.5434 19.5588 0.2983 13.9064 1.8854 6.8727 0.4540 58.2341 103.2996 31.8876 37.2402</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="58">17 9 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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      </module>
   </module>
</module>
