<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052918</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-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="5.7988"
                        y3="-2.0027"
                        z3="-0.1901"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.7435"
                        y3="-0.6781"
                        z3="-0.7052"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.6997"
                        y3="-0.6341"
                        z3="0.9148"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.1933"
                        y3="-1.5209"
                        z3="-0.4800"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.1237"
                        y3="-0.2848"
                        z3="-0.4763"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.2001"
                        y3="-0.4855"
                        z3="0.6457"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.1216"
                        y3="-0.9624"
                        z3="-1.4364"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.5941"
                        y3="-2.1441"
                        z3="1.2026"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.6169"
                        y3="-2.7550"
                        z3="0.2339"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1551"
                        y3="-0.0011"
                        z3="0.2218"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5855"
                        y3="-0.5094"
                        z3="0.1177"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.0819"
                        y3="1.5137"
                        z3="0.0987"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3875"
                        y3="-0.4801"
                        z3="1.2403"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0385"
                        y3="-0.9836"
                        z3="-1.0967"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.3303"
                        y3="2.2867"
                        z3="1.2147"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.2304"
                        y3="2.0697"
                        z3="-1.1253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.6992"
                        y3="-0.9450"
                        z3="1.1445"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.3501"
                        y3="-1.4487"
                        z3="-1.1926"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.2635"
                        y3="3.6754"
                        z3="1.1020"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.2972"
                        y3="3.4584"
                        z3="-1.2380"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.1805"
                        y3="-1.4295"
                        z3="-0.0718"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.0502"
                        y3="4.2612"
                        z3="-0.1243"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.3338"
                        y3="-0.0053"
                        z3="1.7296"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.1561"
                        y3="-1.7044"
                        z3="-0.9608"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2728"
                        y3="0.7883"
                        z3="-0.6327"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.4864"
                        y3="0.5168"
                        z3="0.3101"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.8232"
                        y3="-0.7782"
                        z3="1.4976"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.6713"
                        y3="-1.7518"
                        z3="-2.0486"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5527"
                        y3="-0.2200"
                        z3="-2.1185"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.8961"
                        y3="-2.3537"
                        z3="2.2358"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.5915"
                        y3="-2.5572"
                        z3="1.0680"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.1537"
                        y3="-3.4640"
                        z3="-0.4594"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.3971"
                        y3="-3.2836"
                        z3="0.7930"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.6492"
                        y3="-1.6885"
                        z3="-0.6146"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.1679"
                        y3="-0.2720"
                        z3="1.2363"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.0244"
                        y3="-0.1152"
                        z3="2.1958"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.4234"
                        y3="-0.9941"
                        z3="-1.9910"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.5649"
                        y3="1.8445"
                        z3="2.1777"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.3937"
                        y3="1.4776"
                        z3="-2.0206"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.3343"
                        y3="-0.9258"
                        z3="2.0264"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.7132"
                        y3="-1.8195"
                        z3="-2.1478"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.4537"
                        y3="4.3005"
                        z3="1.9695"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.5336"
                        y3="3.9153"
                        z3="-2.1945"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.1009"
                        y3="5.3424"
                        z3="-0.2125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <formula concise="C 20 H 22 Cl 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.6736999999998</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/C20H22ClN/c21-18-10-8-16(9-11-18)20(15-4-2-1-3-5-15)22-19-13-14-6-7-17(19)12-14/h1-5,8-11,14,17,19-20,22H,6-7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,15,16,9,8,13,14,17,18,6,7,4,12,11,3,21,5,10,1,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3/rA:44ClNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s13;s14;s15;s16;s17;s18;s19;s20;s22;/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-21691.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=000052918.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">000052918</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">35 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">34.9688527 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 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="44">3 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">21 5 10 34 5 6 8 23 6 7 9 24 7 25 26 27 28 29 9 30 31 32 33 11 12 35 13 14 15 16 17 36 18 37 19 38 20 39 21 40 21 41 22 42 22 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.7209 1.4533 1.4578 1.0188 1.5456 1.5316 1.5408 1.0923 1.5295 1.5412 1.5378 1.0917 1.5417 1.0946 1.0951 1.0953 1.0958 1.0965 1.5355 1.0966 1.0927 1.0945 1.0958 1.5216 1.5216 1.0986 1.38 1.3802 1.3801 1.3802 1.3949 1.0853 1.3949 1.0855 1.3949 1.0853 1.3949 1.0857 1.3949 1.087 1.395 1.0871 1.3948 1.086 1.3949 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 5 10 5 5 5 6 6 8 6 6 6 7 7 9 2 2 2 3 3 7 3 3 3 4 4 26 4 4 4 5 5 28 3 3 3 9 9 30 4 4 4 8 8 32 2 2 2 11 11 12 10 10 13 10 10 15 11 11 17 11 11 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">10 34 34 6 8 23 8 23 23 7 9 24 9 24 24 3 7 25 7 25 25 4 26 27 26 27 27 5 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 12 35 12 35 35 13 14 14 15 16 16 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 21 41 41 22 42 42 22 43 43 17 18 18 20 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">111.0743 110.0162 110.3015 100.6622 111.3489 114.6095 101.2473 113.7888 113.6944 102.3868 101.7274 115.7224 108.5579 113.6333 113.5858 115.755 113.4344 111.8488 102.7065 107.4204 104.6983 93.3985 113.5015 113.2489 113.2793 113.2082 109.5253 102.8807 111.8024 110.978 113.4891 110.1399 107.565 103.0858 110.1459 114.2284 109.5664 112.5237 107.2461 102.9007 112.6074 110.9232 112.0521 110.1395 108.1823 112.385 112.4105 106.9459 111.8553 104.9036 107.8218 118.9205 118.916 122.1636 118.9165 118.9273 122.1562 118.9175 121.9302 119.1497 118.9253 122.8381 118.2263 118.9255 121.8833 119.1877 118.9183 123.0687 117.9764 120.006 119.1973 120.7966 119.9916 119.2224 120.7854 119.9967 120.0072 119.9961 119.9988 120.0275 119.9718 120.0069 119.997 119.9961 120.0045 120.0039 119.9916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="144">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">10 10 10 34 34 34 5 5 5 34 34 34 6 6 6 8 8 8 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 6 6 6 23 23 23 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 2 2 2 3 3 3 25 25 25 3 3 3 30 30 30 31 31 31 2 2 12 12 35 35 2 2 11 11 35 35 10 10 14 14 10 10 13 13 10 10 16 16 10 10 15 15 11 11 36 36 11 11 37 37 12 12 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">5 5 5 5 5 5 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">3 7 25 3 7 25 11 12 35 11 12 35 2 7 25 2 7 25 2 7 25 4 26 27 4 26 27 4 26 27 9 30 31 9 30 31 9 30 31 3 26 27 3 26 27 3 26 27 5 28 29 5 28 29 5 28 29 8 32 33 8 32 33 8 32 33 4 28 29 4 28 29 4 28 29 4 32 33 4 32 33 4 32 33 13 14 13 14 13 14 15 16 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 22 42 22 42 22 43 22 43 1 18 1 18 1 17 1 17 20 44 20 44 19 44 19 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">-62.0504 179.5713 61.4242 60.3691 -58.0091 -176.1562 173.3729 -59.3739 58.7734 51.1188 178.372 -63.4807 -163.4801 -39.3253 70.7558 -56.8207 67.3341 177.4152 73.993 -161.8522 -51.771 57.8481 -59.3806 174.9239 -56.6797 -173.9085 60.396 -179.053 63.7183 -61.9772 -69.8788 173.2806 52.5241 36.3974 -80.4431 158.8003 158.8361 41.9956 -78.761 -55.6776 61.7371 -172.7875 56.5562 173.9709 -60.5538 -179.8291 -62.4144 63.0609 32.7443 154.8739 -85.0276 -74.3081 47.8215 167.92 158.2749 -79.5955 40.5029 -35.5951 -156.4329 82.1622 71.91 -48.9277 -170.3326 -160.6458 78.5165 -42.8884 129.7083 8.7245 -111.9302 4.0317 -116.9521 122.3932 -108.0807 130.9355 10.2808 -0.5452 120.6717 -118.8538 116.7052 -122.0779 -1.6034 -124.0841 -2.8671 117.6073 -150.0476 30.0045 82.4039 -97.5441 -34.2107 145.8413 150.0172 -29.9976 -82.4479 97.5373 32.3881 -147.6267 -179.9435 0.651 0.0026 -179.4028 179.9525 1.1487 0.0063 -178.7974 179.9877 -0.6943 0.003 179.321 -179.9877 -2.235 -0.003 177.7497 -0.0162 -179.8821 179.406 -0.4599 -0.0016 -179.7522 178.8576 -0.8929 -0.0031 179.8698 -179.3398 0.5332 0.0031 179.5095 -177.8645 1.6419 179.986 0.0209 -0.1503 179.8846 -179.977 -0.0119 -0.2304 179.7347 0.0034 -179.916 -179.8696 0.211 -0.0034 179.916 -179.51 0.4094</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">264</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 81530 LenC2= 14372 LenP2D= 45734.</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= 272 RedAO= T EigKep= 6.30D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 15 out of a maximum of 264</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="126">0.00093 0.00274 0.00466 0.00687 0.00844 0.01091 0.01595 0.01647 0.01657 0.01831 0.02118 0.02124 0.02156 0.02156 0.02157 0.02158 0.02158 0.02162 0.02170 0.02193 0.02198 0.02251 0.02256 0.02294 0.02309 0.02323 0.02565 0.02754 0.03049 0.03236 0.04077 0.04331 0.04408 0.04599 0.04915 0.05057 0.05213 0.05317 0.05556 0.05634 0.05841 0.06011 0.06231 0.06455 0.06558 0.06788 0.06814 0.06910 0.07315 0.07443 0.07806 0.09020 0.09752 0.10549 0.11370 0.12511 0.13875 0.15269 0.15618 0.15944 0.15999 0.16000 0.16001 0.16003 0.16012 0.16038 0.16675 0.17242 0.19128 0.21711 0.22006 0.22016 0.22036 0.23378 0.23769 0.23932 0.24414 0.24702 0.25002 0.25057 0.25355 0.25692 0.25890 0.26551 0.28254 0.28590 0.29590 0.29860 0.29984 0.31131 0.34002 0.34061 0.34114 0.34162 0.34188 0.34220 0.34241 0.34315 0.34416 0.34504 0.34566 0.34652 0.35159 0.35200 0.35274 0.35275 0.35303 0.35306 0.35356 0.35360 0.35400 0.37808 0.38778 0.42456 0.42579 0.43193 0.43279 0.44450 0.46183 0.46442 0.46504 0.47024 0.48142 0.48583 0.48892 0.50311</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.55323633D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00164769 0.00000148 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000090 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="278">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000046 0.000011 0.009447 0.001648</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">-1.588421e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">21 5 10 34 5 6 8 23 6 7 9 24 7 25 26 27 28 29 9 30 31 32 33 11 12 35 13 14 15 16 17 36 18 37 19 38 20 39 21 40 21 41 22 42 22 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.8272 1.4761 1.4835 1.0281 1.5784 1.5555 1.5563 1.1033 1.5587 1.5566 1.5582 1.1025 1.5735 1.1068 1.1058 1.1052 1.1064 1.1044 1.5762 1.105 1.1066 1.1056 1.1055 1.535 1.541 1.1175 1.4153 1.4186 1.4162 1.4164 1.4146 1.0967 1.4112 1.0944 1.4129 1.0979 1.4123 1.0961 1.4066 1.0937 1.4093 1.0939 1.4145 1.096 1.4146 1.0962 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 5 10 5 5 5 6 6 8 6 6 6 7 7 9 2 2 2 3 3 7 3 3 3 4 4 26 4 4 4 5 5 28 3 3 3 9 9 30 4 4 4 8 8 32 2 2 2 11 11 12 10 10 13 10 10 15 11 11 17 11 11 18 12 12 19 12 12 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">10 34 34 6 8 23 8 23 23 7 9 24 9 24 24 3 7 25 7 25 25 4 26 27 26 27 27 5 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 11 12 35 12 35 35 13 14 14 15 16 16 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 21 41 41 22 42 42 22 43 43 17 18 18 20 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">116.8486 112.4651 111.5474 100.1933 109.7347 113.6127 101.8981 115.7821 114.1949 101.554 101.4145 116.1781 108.4795 113.981 113.8313 118.2992 111.4846 107.0116 102.4491 107.3376 110.0628 94.4123 113.1568 113.2988 113.2303 113.3324 108.9357 103.7377 111.9596 111.6015 111.2497 111.1841 107.1813 103.248 110.6357 112.2389 111.3356 112.5553 106.9061 103.0606 111.8134 110.8657 112.6771 111.0719 107.3971 108.735 111.1736 111.791 111.371 106.7793 106.9188 120.6096 120.5707 118.8176 119.8073 121.1994 118.9629 121.1432 119.7286 119.1281 120.9207 119.448 119.6311 120.6937 119.5405 119.7644 120.5069 118.2724 121.2147 118.5051 121.0028 120.4917 118.7415 120.9058 120.3515 120.0484 119.9463 120.0051 120.2585 119.8384 119.9031 119.0564 119.0724 121.8711 119.5269 120.1915 120.2811</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="143">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">10 10 10 34 34 34 5 5 5 34 34 34 6 6 6 8 8 8 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 6 6 6 23 23 23 7 7 7 9 9 9 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 7 7 7 24 24 24 2 2 2 3 3 3 25 25 25 3 3 3 30 30 30 31 31 31 2 2 12 12 35 35 2 2 11 11 35 35 10 10 14 14 10 10 13 13 10 10 16 16 10 10 15 15 11 11 36 36 11 11 37 37 12 12 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">5 5 5 5 5 5 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">3 7 25 3 7 25 11 12 35 11 12 35 2 7 25 2 7 25 2 7 25 4 26 27 4 26 27 4 26 27 9 30 31 9 30 31 9 30 31 3 26 27 3 26 27 3 26 27 5 28 29 5 28 29 5 28 29 8 32 33 8 32 33 8 32 33 4 28 29 4 28 29 4 28 29 4 32 33 4 32 33 4 32 33 13 14 13 14 13 14 15 16 15 16 15 16 17 36 17 36 18 37 18 37 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 22 42 22 42 22 43 22 43 1 18 1 18 1 17 1 17 20 44 20 44 19 44 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">-60.1501 -178.5121 61.093 70.7516 -47.6104 -168.0053 167.412 -69.6299 49.7736 36.0853 159.0434 -81.553 -161.3821 -38.368 77.5414 -54.7005 68.3136 -175.777 74.4991 -162.4868 -46.5774 57.598 -60.0003 175.3562 -55.2631 -172.8613 62.4951 -179.7986 62.6031 -62.0404 -71.302 169.4846 50.1641 34.227 -84.9864 155.6931 159.8166 40.6032 -78.7173 -55.8709 61.667 -173.6015 55.9265 173.4644 -61.8042 179.8828 -62.5793 62.1522 32.9551 153.0125 -86.8406 -73.3828 46.6746 166.8214 158.6711 -81.2715 38.8753 -36.0581 -157.3332 82.8507 70.3762 -50.8989 -170.715 -161.5927 77.1322 -42.6839 130.7606 10.2221 -109.1597 3.2697 -117.2688 123.3494 -110.6538 128.8077 9.4259 1.1747 121.8614 -117.5905 119.9032 -119.4101 1.1379 -120.0774 0.6093 121.1573 -122.1703 57.289 114.9904 -65.5502 -1.394 178.0654 152.8413 -29.1835 -85.7291 92.2461 30.5699 -151.4549 179.7375 -0.1252 0.2688 -179.5939 -179.5114 0.6604 -0.0425 -179.8707 177.4134 -2.1622 -0.6071 179.8173 -177.5676 3.3132 0.4244 -178.6949 -0.2574 179.9684 179.6061 -0.168 -0.1865 -179.7994 179.6414 0.0285 0.3417 -179.8394 179.9162 -0.2648 0.0232 -179.8852 179.1162 -0.7922 -179.95 0.0194 -0.1746 179.7948 -179.8312 0.1994 -0.216 179.8146 0.1133 179.8471 -179.7055 0.0283 -0.2944 179.9721 179.614</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.7988"
                                 y3="-2.0027"
                                 z3="-0.1901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.7435"
                                 y3="-0.6781"
                                 z3="-0.7052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.6997"
                                 y3="-0.6341"
                                 z3="0.9148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.1933"
                                 y3="-1.5209"
                                 z3="-0.4800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.1237"
                                 y3="-0.2848"
                                 z3="-0.4763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.2001"
                                 y3="-0.4855"
                                 z3="0.6457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.1216"
                                 y3="-0.9624"
                                 z3="-1.4364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.5941"
                                 y3="-2.1441"
                                 z3="1.2026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.6169"
                                 y3="-2.7550"
                                 z3="0.2339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1551"
                                 y3="-0.0011"
                                 z3="0.2218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5855"
                                 y3="-0.5094"
                                 z3="0.1177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0819"
                                 y3="1.5137"
                                 z3="0.0987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3875"
                                 y3="-0.4801"
                                 z3="1.2403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.0385"
                                 y3="-0.9836"
                                 z3="-1.0967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.3303"
                                 y3="2.2867"
                                 z3="1.2147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.2304"
                                 y3="2.0697"
                                 z3="-1.1253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.6992"
                                 y3="-0.9450"
                                 z3="1.1445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.3501"
                                 y3="-1.4487"
                                 z3="-1.1926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.2635"
                                 y3="3.6754"
                                 z3="1.1020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.2972"
                                 y3="3.4584"
                                 z3="-1.2380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.1805"
                                 y3="-1.4295"
                                 z3="-0.0718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.0502"
                                 y3="4.2612"
                                 z3="-0.1243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.3338"
                                 y3="-0.0053"
                                 z3="1.7296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.1561"
                                 y3="-1.7044"
                                 z3="-0.9608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.2728"
                                 y3="0.7883"
                                 z3="-0.6327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.4864"
                                 y3="0.5168"
                                 z3="0.3101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.8232"
                                 y3="-0.7782"
                                 z3="1.4976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.6713"
                                 y3="-1.7518"
                                 z3="-2.0486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.5527"
                                 y3="-0.2200"
                                 z3="-2.1185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.8961"
                                 y3="-2.3537"
                                 z3="2.2358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.5915"
                                 y3="-2.5572"
                                 z3="1.0680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.1537"
                                 y3="-3.4640"
                                 z3="-0.4594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.3971"
                                 y3="-3.2836"
                                 z3="0.7930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.6492"
                                 y3="-1.6885"
                                 z3="-0.6146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.1679"
                                 y3="-0.2720"
                                 z3="1.2363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.0244"
                                 y3="-0.1152"
                                 z3="2.1958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.4234"
                                 y3="-0.9941"
                                 z3="-1.9910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.5649"
                                 y3="1.8445"
                                 z3="2.1777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.3937"
                                 y3="1.4776"
                                 z3="-2.0206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.3343"
                                 y3="-0.9258"
                                 z3="2.0264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.7132"
                                 y3="-1.8195"
                                 z3="-2.1478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.4537"
                                 y3="4.3005"
                                 z3="1.9695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.5336"
                                 y3="3.9153"
                                 z3="-2.1945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.1009"
                                 y3="5.3424"
                                 z3="-0.2125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.6736999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22ClN/c21-18-10-8-16(9-11-18)20(15-4-2-1-3-5-15)22-19-13-14-6-7-17(19)12-14/h1-5,8-11,14,17,19-20,22H,6-7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,15,16,9,8,13,14,17,18,6,7,4,12,11,3,21,5,10,1,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3/rA:44ClNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.825522 0.000000 10.601105 4.058069 2.209645 2.205082 2.615978 1.095080 2.664765 3.384929 3.386224 4.671139 6.161012 4.680584 7.007823 6.841389 5.210705 4.752411 8.356861 8.217787 5.758942 5.347805 8.890955 5.821435 2.630828 2.645263 2.421283 0.000000 10.824722 4.637489 2.206734 2.204377 3.380388 1.095290 3.396723 2.630892 2.638150 5.197598 6.561083 5.591935 7.221445 7.338631 6.002683 6.006992 8.531342 8.630735 6.772412 6.776206 9.162632 7.127948 2.616928 2.648094 3.673777 1.789026 0.000000 8.675227 2.583402 3.167302 2.197795 2.219027 3.346640 1.095770 3.275692 2.666529 4.025941 4.935257 4.780638 6.166485 4.866052 5.997350 4.627563 7.171477 6.089488 6.927758 5.782699 7.138542 6.835881 4.175999 2.712893 2.935248 3.742272 4.260763 0.000000 9.713254 3.177873 3.178049 2.188011 2.177857 2.851389 1.096479 3.956107 3.458921 4.390069 5.611189 4.596956 6.828994 5.734865 5.698373 4.155340 7.985164 7.072174 6.333178 4.990410 8.090380 6.027063 4.042238 2.472773 2.205088 2.704213 3.873233 1.768661 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="272">0.74381 1.22406 0.97426 1.00997 1.08641 0.92223 1.78542 1.80030 1.80342 0.22818 0.22767 0.22695 0.70910 0.89080 0.93562 0.57458 0.91716 0.95142 1.15931 0.83084 0.82577 0.85661 0.93378 0.95823 1.17470 0.12683 0.12388 0.41721 1.17430 0.81404 0.72314 0.56816 0.86250 0.87012 0.90047 0.06275 0.06627 0.14825 1.17432 0.81412 0.72760 0.54405 0.90153 0.85464 0.86793 0.18039 0.00312 0.04499 1.17429 0.81401 0.72703 0.57754 0.80797 0.94222 0.87056 -0.05687 0.19018 0.03314 1.17427 0.81412 0.72289 0.63605 0.87639 0.90620 0.89425 0.11024 0.20809 0.19095 1.17425 0.81413 0.72225 0.63123 0.87764 0.90808 0.89306 0.16707 0.24008 0.16840 1.17425 0.81421 0.72240 0.61628 0.90423 0.86567 0.90739 0.18734 0.08988 0.21218 1.17427 0.81420 0.72485 0.61173 0.88849 0.89280 0.89216 0.18286 0.13626 0.17301 1.17423 0.81385 0.71932 0.73386 0.86900 0.87978 0.89819 0.03361 0.10792 0.16071 1.17433 0.81377 0.75525 0.37894 0.90030 0.79351 0.92732 -0.15103 0.16936 -0.23789 1.17433 0.81381 0.75935 0.34226 0.78497 0.90408 0.93233 0.20420 -0.18511 -0.25677 1.17432 0.81399 0.75188 0.52923 0.91394 0.79836 0.93679 0.08199 0.21678 0.19005 1.17432 0.81395 0.75092 0.53981 0.91667 0.78802 0.94194 0.09404 0.20120 0.19669 1.17431 0.81400 0.75049 0.53882 0.78481 0.93408 0.93288 0.23097 0.07607 0.20294 1.17431 0.81397 0.75091 0.52890 0.77305 0.93895 0.93949 0.23475 0.04512 0.19993 1.17434 0.81402 0.75145 0.50762 0.92193 0.79474 0.91774 0.08597 0.18391 0.06582 1.17435 0.81401 0.75173 0.50990 0.91130 0.79878 0.92255 0.00334 0.22061 0.09541 1.17438 0.81409 0.75526 0.51213 0.76564 0.93189 0.92868 0.23657 0.04438 0.08203 1.17438 0.81409 0.75471 0.51873 0.76324 0.93249 0.93028 0.24265 0.00391 0.11491 1.17435 0.81398 0.75199 0.61709 0.80277 0.84294 0.96031 -0.03383 0.20965 0.04667 1.17438 0.81413 0.75498 0.52260 0.77123 0.94508 0.91134 0.22949 0.14651 -0.01808 0.52483 0.21924 0.52476 0.23341 0.52492 0.19077 0.51934 0.24992 0.51918 0.25187 0.51859 0.26345 0.52176 0.23076 0.51940 0.24501 0.52255 0.27293 0.52071 0.26796 0.52101 0.23998 0.51175 0.23865 0.52493 0.23997 0.52059 0.24078 0.51558 0.19923 0.52208 0.24543 0.51699 0.19609 0.51696 0.23285 0.51701 0.23229 0.52127 0.25002 0.52154 0.24754 0.52076 0.24699</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6363 0.2681 0.9816</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8258</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.8482 -134.4197 -128.5784</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8435 2.4352 0.9858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.5661 2.8624 8.7037 3.8435 2.4352 0.9858</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-163.6427 93.9641 4.6908 -44.6025 26.9000 10.2149 -11.9709 24.1298 -5.2181 13.0638</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7935.8821 -3178.3767 -853.4381 316.6197 49.1436 215.9436 3.5658 24.2100 -1.3900 -1919.6959 -1345.4425 -665.8932 -13.3520 11.1985 47.4953</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.730732"
                                 y3="-2.277524"
                                 z3="-0.316062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.831209"
                                 y3="-0.516275"
                                 z3="-0.567233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.904919"
                                 y3="-0.685772"
                                 z3="1.029645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.20579"
                                 y3="-1.804062"
                                 z3="-0.480112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.273816"
                                 y3="-0.282536"
                                 z3="-0.359718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.410352"
                                 y3="-0.741956"
                                 z3="0.642236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.143691"
                                 y3="-1.106758"
                                 z3="-1.379398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.595721"
                                 y3="-2.180565"
                                 z3="1.333268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.508365"
                                 y3="-2.953916"
                                 z3="0.306873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.099648"
                                 y3="0.178677"
                                 z3="0.355409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.500835"
                                 y3="-0.42573"
                                 z3="0.1897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.109138"
                                 y3="1.697764"
                                 z3="0.096573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.176037"
                                 y3="-0.993947"
                                 z3="1.296182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.137361"
                                 y3="-0.434858"
                                 z3="-1.07807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.430469"
                                 y3="2.589202"
                                 z3="1.149018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.157323"
                                 y3="2.224332"
                                 z3="-1.190985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.465192"
                                 y3="-1.558934"
                                 z3="1.15514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.421193"
                                 y3="-0.997783"
                                 z3="-1.240884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.497936"
                                 y3="3.981726"
                                 z3="0.919424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.094608"
                                 y3="3.61597"
                                 z3="-1.423508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.066358"
                                 y3="-1.550472"
                                 z3="-0.116474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.236298"
                                 y3="4.500439"
                                 z3="-0.370297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.645951"
                                 y3="0.005176"
                                 z3="1.849843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.11269"
                                 y3="-2.120789"
                                 z3="-1.02117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.449689"
                                 y3="0.801139"
                                 z3="-0.499768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.79851"
                                 y3="0.222205"
                                 z3="0.2648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.060398"
                                 y3="-1.093239"
                                 z3="1.464087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.526067"
                                 y3="-1.838553"
                                 z3="-1.933516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.615467"
                                 y3="-0.445282"
                                 z3="-2.127451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.863213"
                                 y3="-2.429546"
                                 z3="2.376131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.522203"
                                 y3="-2.419487"
                                 z3="1.210589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.929935"
                                 y3="-3.617606"
                                 z3="-0.362002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.25318"
                                 y3="-3.580566"
                                 z3="0.830926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.603277"
                                 y3="-1.515164"
                                 z3="-0.651902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.190221"
                                 y3="0.032789"
                                 z3="1.424748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.695021"
                                 y3="-1.000935"
                                 z3="2.281765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.625486"
                                 y3="0.003672"
                                 z3="-1.94032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.635764"
                                 y3="2.191541"
                                 z3="2.151524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.426123"
                                 y3="1.526083"
                                 z3="-1.99206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.985094"
                                 y3="-1.99697"
                                 z3="2.011869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.913173"
                                 y3="-1.001776"
                                 z3="-2.217938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.75032"
                                 y3="4.660321"
                                 z3="1.742293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.304753"
                                 y3="4.011832"
                                 z3="-2.423955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.285515"
                                 y3="5.580333"
                                 z3="-0.550421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.6736999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22ClN/c21-18-10-8-16(9-11-18)20(15-4-2-1-3-5-15)22-19-13-14-6-7-17(19)12-14/h1-5,8-11,14,17,19-20,22H,6-7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,15,16,9,8,13,14,17,18,6,7,4,12,11,3,21,5,10,1,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3/rA:44ClNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 6.798834 0.000000 8.883640 2.622789 0.000000 9.949148 3.613003 2.285215 0.000000 8.249525 1.476080 1.578360 2.462125 0.000000 10.301353 3.784708 1.555497 1.558711 2.404114 0.000000 9.014253 2.521083 2.457180 1.556600 1.573459 2.413403 0.000000 8.488787 3.081439 1.556340 2.454062 2.563657 2.416610 2.968482 0.000000 9.284743 3.724691 2.455815 1.558176 3.017404 2.412222 2.527546 1.576222 0.000000 6.180040 1.483482 3.198326 4.813123 2.521400 4.611934 3.896299 3.713118 4.778416 0.000000 4.645101 2.453482 4.492637 5.908808 3.817113 5.936911 4.949494 4.600974 5.612266 1.534956 0.000000 6.897499 2.495368 3.954290 5.586946 3.131814 5.164860 4.541447 4.887445 5.896498 1.541010 2.540614 0.000000 4.108863 3.569875 5.097266 6.673771 4.800969 6.623568 5.955750 4.917226 6.093655 2.563492 1.415299 3.599506 0.000000 4.109548 3.013302 5.470832 6.516736 4.471881 6.776895 5.332144 5.591432 6.335451 2.565845 1.418622 3.168840 2.439497 0.000000 7.343314 3.765811 4.675950 6.591641 4.223307 5.898050 5.729540 5.651765 6.851991 2.559275 3.340029 1.416177 3.988436 4.125329 0.000000 7.463336 2.890349 4.577028 5.755292 3.384514 5.499802 4.477729 5.632118 6.347229 2.577222 3.417398 1.416362 4.689125 3.514203 2.440133 0.000000 2.795260 4.744762 6.430900 7.847172 6.071260 7.934401 7.092650 6.095312 7.162125 3.871143 2.464736 4.794762 1.414576 2.830884 5.139709 5.739340 0.000000 2.797677 4.332272 6.728472 7.707123 5.806993 8.058827 6.567250 6.650450 7.364834 3.868445 2.462030 4.474871 2.826151 1.411247 5.246191 4.815630 2.461251 0.000000 8.251472 4.920243 5.777292 7.586771 5.244306 6.817720 6.666236 6.907663 8.032982 3.865220 4.578644 2.458603 5.264532 5.117022 1.412937 2.823407 6.289601 6.165053 0.000000 8.360280 4.283834 5.693926 6.867938 4.591182 6.471821 5.621656 6.888773 7.603378 3.875211 4.634999 2.455946 5.814110 4.637912 2.819193 1.412323 6.789788 5.803527 2.444220 0.000000 1.827178 5.025824 7.117583 8.284020 6.470289 8.548915 7.333258 6.847048 7.715265 4.352863 2.817924 5.124062 2.424589 2.426992 5.653146 5.765692 1.406583 1.409255 6.664228 6.761220 0.000000 8.725395 5.132813 6.222850 7.713037 5.401632 7.078085 6.624445 7.453742 8.369496 4.384398 5.116620 2.844138 6.060365 5.335930 2.449255 2.451353 7.033400 6.413418 1.414530 1.414580 7.165704 0.000000 8.948222 3.067158 1.103267 3.336935 2.259076 2.264869 3.451397 2.246517 3.446845 3.130775 4.487493 3.678224 4.955437 5.625512 4.078321 4.512711 6.346269 6.882497 5.153897 5.501092 7.165301 5.783059 0.000000 10.867453 4.594737 3.337570 1.102510 3.446143 2.271867 2.243556 3.447040 2.243136 5.860972 6.933841 6.564922 7.730811 7.443712 7.590807 6.592767 8.867473 8.610261 8.513855 7.632394 9.241140 8.536743 4.341342 0.000000 8.742494 2.087968 2.181110 3.141870 1.106750 2.743996 2.212569 3.503127 3.983956 2.760056 4.193711 2.776177 5.276847 4.785724 3.769745 2.785355 6.579855 6.184872 4.562755 3.784571 6.938001 4.573413 2.488523 3.987618 0.000000 10.837480 4.120329 2.234972 2.238743 2.649314 1.105772 2.684764 3.430336 3.428410 4.899190 6.333025 5.127435 7.154515 7.095164 5.807473 5.260080 8.500232 8.445057 6.528007 6.041087 9.048406 6.637464 2.681972 2.691106 2.537063 0.000000 11.000906 4.727070 2.236260 2.239538 3.427614 1.105169 3.429191 2.697039 2.685157 5.428905 6.717098 6.031907 7.239063 7.661838 6.618856 6.488130 8.543887 8.902997 7.546324 7.427916 9.273883 7.918913 2.680462 2.689813 3.776399 1.799241 0.000000 8.425175 2.547095 3.201993 2.221496 2.227479 3.374545 1.106359 3.285377 2.688548 4.025267 4.766555 4.855008 5.766635 4.944664 6.152084 4.761232 6.746345 6.046200 7.152588 5.993657 6.844319 7.089227 4.210406 2.757291 3.004903 3.774032 4.303723 0.000000 9.694827 3.192400 3.244992 2.215511 2.225173 2.896726 1.104403 4.003456 3.497234 4.511762 5.616593 4.838555 6.750097 5.847764 6.026022 4.467949 7.883613 7.113779 6.767713 5.420864 8.017226 6.510288 4.118464 2.504567 2.358380 2.750999 3.925152 1.779215 0.000000 9.007047 4.056235 2.203522 3.217432 3.527309 2.871931 3.991545 1.105037 2.230026 4.434489 5.276426 5.573684 5.349885 6.396564 6.127151 6.457921 6.503653 7.390975 7.384019 7.658374 7.416523 8.073074 2.500411 4.086213 4.345011 3.903188 2.728582 4.363027 4.978498 0.000000 7.413223 2.694502 2.224952 3.230922 2.756328 3.387999 3.325735 1.106605 2.246588 3.179967 3.762451 4.566625 3.964400 4.750697 5.376214 5.403287 5.061397 5.698081 6.718725 6.738192 5.809329 7.312790 2.747808 4.238109 3.762709 4.313611 3.787085 3.351212 4.407011 1.776766 0.000000 8.763850 3.750337 3.245452 2.220518 3.398998 3.386664 2.717562 2.247382 1.105649 4.909666 5.488548 6.139985 5.975291 6.026618 7.218030 6.519419 6.887488 6.926235 8.434584 7.841588 7.299414 8.713653 4.254111 2.727524 4.446900 4.316087 3.774374 2.407862 3.694645 2.985517 2.426982 0.000000 10.133706 4.801523 3.199552 2.208401 4.026477 2.849212 3.498032 2.226998 1.105474 5.771061 6.593394 6.886935 6.945638 7.374196 7.752664 7.386543 7.985323 8.358180 8.931361 8.611988 8.615891 9.322070 4.059425 2.509973 4.921653 3.883163 2.690592 3.695900 4.357600 2.375819 2.991736 1.781973 0.000000 6.388556 1.028057 2.968677 3.618159 2.096532 4.094687 2.673902 2.890240 3.380650 2.092337 2.514447 3.375005 3.433843 2.976538 4.599757 3.804381 4.451938 4.100115 5.822159 5.213699 4.700364 6.080433 3.569689 4.564860 2.966082 4.632362 4.951904 2.333289 3.520679 3.887465 2.265192 3.149228 4.448197 0.000000 6.589814 2.163406 2.835845 4.809086 2.761362 4.361429 4.229042 3.270128 4.602188 1.117495 2.143654 2.150769 2.582613 3.449700 2.645095 3.412624 3.996037 4.605430 4.040175 4.578307 4.795889 4.833632 2.492404 5.903484 3.065831 4.755806 4.998811 4.498448 4.957720 3.756742 2.798874 4.901417 5.469607 2.622832 0.000000 4.966421 3.838428 4.777717 6.564492 4.821328 6.326983 6.068645 4.549906 5.898268 2.765421 2.178373 3.817469 1.096722 3.435782 3.971309 5.088569 2.171210 3.922848 5.302444 6.184468 3.417131 6.279047 4.476925 7.649078 5.306885 6.908703 6.805351 6.023935 6.924683 4.777796 3.675628 5.935208 6.643834 3.762049 2.314563 0.000000 4.969417 2.862003 5.460823 6.277252 4.217200 6.607337 4.928767 5.771123 6.336689 2.762097 2.176444 3.052571 3.431223 1.094441 4.202028 2.944697 3.925319 2.171794 5.027367 4.034168 3.420473 4.961424 5.710562 7.124689 4.395247 6.795443 7.582496 4.541941 5.263475 6.685860 5.070293 6.029644 7.421947 2.989025 3.823784 4.340516 0.000000 7.212503 4.108030 4.698295 6.806688 4.570891 6.028818 6.134368 5.497940 6.859466 2.750467 3.383372 2.178067 3.640245 4.425273 1.097861 3.435467 4.802551 5.425756 2.177575 3.917052 5.560166 3.442407 3.954852 7.855374 4.299138 6.080243 6.611249 6.551823 6.582965 5.800667 5.177234 7.264861 7.678735 4.809790 2.422945 3.366139 4.744418 0.000000 7.428543 2.522985 4.490817 5.259443 3.057714 5.287495 3.833065 5.431777 5.903872 2.757272 3.504685 2.162953 4.892272 3.354418 3.424959 1.096141 5.879161 4.662189 3.919286 2.191069 5.758941 3.451914 4.690524 6.017160 2.616735 5.090313 6.346834 3.966606 3.751870 6.377108 5.198642 5.948420 6.978072 3.328152 3.736329 5.399135 2.555291 4.328941 0.000000 2.923221 5.660477 7.082110 8.563748 6.909245 8.598516 7.944354 6.618258 7.744333 4.751210 3.458416 5.687043 2.188824 3.924542 5.866246 6.725867 1.093690 3.449168 7.007034 7.742795 2.176191 7.870484 6.928608 9.590847 7.452796 9.226522 9.107015 7.614879 8.792624 6.871617 5.581299 7.488615 8.471811 5.327378 4.679518 2.511845 5.018976 5.364805 6.921141 0.000000 2.923727 5.046751 7.558639 8.341539 6.499933 8.805065 7.107286 7.507750 8.078660 4.749585 3.456577 5.207222 3.920044 2.184995 6.029987 5.294464 3.448009 1.093936 6.807509 6.165793 2.177311 6.870776 7.783502 9.173367 6.832908 9.140872 9.700033 6.499608 7.549722 8.310440 6.580883 7.557459 9.090383 4.807740 5.583667 5.016725 2.514261 6.326996 5.026986 4.345900 0.000000 8.784931 5.884920 6.515316 8.443362 6.164064 7.551640 7.626761 7.626337 8.841574 4.736238 5.370450 3.449094 5.848284 5.986583 2.178030 3.919436 6.811344 6.931597 1.096039 3.439021 7.281831 2.180095 5.763384 9.380569 5.491829 7.257367 8.182011 8.153628 7.752561 7.982831 7.454579 9.300345 9.683895 6.760252 4.732811 5.764834 6.000994 2.505089 5.015262 7.406481 7.599106 0.000000 8.968070 4.922228 6.384019 7.267822 5.155568 6.989705 5.945640 7.596778 8.138931 4.751997 5.457408 3.446633 6.712046 5.248656 3.915427 2.176490 7.619438 6.354414 3.438517 1.096249 7.441123 2.179217 6.308712 7.917898 4.314139 6.464095 7.987163 6.277083 5.560091 8.430771 7.486919 8.327758 9.155809 5.811796 5.537005 7.160359 4.474939 5.013287 2.525908 8.613073 6.555121 4.346417 0.000000 9.563013 6.198063 7.206910 8.643267 6.399983 7.965234 7.560678 8.490074 9.378800 5.480234 6.172324 3.940058 7.085561 6.315875 3.443251 3.445167 7.999276 7.319893 2.181997 2.183002 8.082788 1.095919 6.740708 9.416450 5.506779 7.431113 8.784851 8.053435 7.349336 9.090510 8.388452 9.745600 10.316490 7.151667 5.907865 7.302129 5.901397 4.348229 4.361387 8.812930 7.698356 2.513763 2.513711 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3073318 0.1586287 0.1178233</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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 16290 NPrTT= 81530 LenC2= 14279 LenP2D= 45029.</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= 272 RedAO= T EigKep= 7.05D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 257 257 257 258 258 MxSgAt= 44 MxSgA2= 44.</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">-1288.45245017722</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.56380283487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111352657651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.84615270999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282349875119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.84249204518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003660664814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.86840279712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025910751945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87151154283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003108745709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87156158359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050040760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87158293373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021350138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87180661492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223681185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87181654880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009933884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87181406217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002486632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87181726161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003199441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87181732350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87181732434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87181732439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87181732436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1288.87181732</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.284811340553e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.763994897760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.317488444195e+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=      243854 IEndB=      243854 NGot=   402653184 MDV=   402500227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500227 LenY=   402425802</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">-1.03719163e+00 1.05494487e-01 3.86191233e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">17 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044602755 -0.015872328 -0.003001013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002696640 0.011126517 -0.015010387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000298937 0.008016877 0.016855457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013003500 -0.007244133 -0.012725120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008535891 -0.003403649 -0.003183426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004665107 0.002845717 0.002503592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007560864 -0.005052768 -0.006375285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005546205 0.002112534 0.008858931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006498155 -0.008515433 -0.004529466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005614393 -0.006481312 0.012513333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041680325 0.013542305 -0.004320336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001276388 -0.040210622 -0.000270470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014379598 -0.003446454 0.010969314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013606961 -0.007277328 -0.017273840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001544302 0.012798575 0.013968907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000199444 0.015823077 -0.021916999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007572534 0.001842245 0.014348787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004890490 -0.004968613 -0.012574593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003040057 0.007916612 0.010585566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001419971 0.005510009 -0.009545702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028840331 0.010159594 0.001225971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000939897 0.014296444 -0.000985606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004534026 0.004155092 0.004491605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006405355 -0.001918598 -0.003720761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009539534 0.006462217 0.003056427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001935238 0.006081093 -0.001027777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004249646 -0.000343841 0.004649391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003723157 -0.003929754 -0.002878169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002231804 0.001754589 -0.005144847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002212913 0.000532227 0.006433052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008595707 -0.001581186 0.000414391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000329345 -0.004807858 -0.005533429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004976717 -0.004564175 0.000571070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002670504 -0.009467871 -0.003433481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228022 0.003960349 0.014773349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003534247 0.002183579 0.004827418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007625612 0.001551615 -0.000818189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968753 -0.005184912 0.005245006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001330539 -0.009388392 -0.000384982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005314014 -0.001006297 0.003180065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004340253 -0.002459721 -0.003882468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001210299 0.004294296 0.005304694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001595601 0.003179856 -0.005950717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000453625 0.006979828 -0.000289260</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044602755</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009912584</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.89769718700</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90034395588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002646768885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90033827485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005681039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90035623968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017964835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90056815995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211920273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90057351081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005350853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90057180282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001707992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90057446021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002657398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90057450361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90057450503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90057450520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90057450520</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">-1288.90057451</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.283149628998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.678242136020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.275619308157e+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=      243854 IEndB=      243854 NGot=   402653184 MDV=   402500227</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500227 LenY=   402425802</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-100.700163 -13.984184 -9.967144 -9.941955 -9.923330 -9.921329 -9.921318 -9.920228 -9.918895 -9.914730 -9.911708 -9.905372 -9.904275 -9.903968 -9.903467 -9.898357 -9.898170 -9.894762 -9.890494 -9.889622 -9.888507 -9.888406 -9.179189 -7.004888 -6.991261 -6.990922 -0.837368 -0.807873 -0.784678 -0.769241 -0.758767 -0.700995 -0.689891 -0.671405 -0.669225 -0.660801 -0.644178 -0.621516 -0.591485 -0.565033 -0.546276 -0.542277 -0.535018 -0.516633 -0.494449 -0.480819 -0.464067 -0.456684 -0.448264 -0.441129 -0.426571 -0.418367 -0.413871 -0.404045 -0.399293 -0.389584 -0.387647 -0.371544 -0.368123 -0.363858 -0.350426 -0.347518 -0.343138 -0.337598 -0.328040 -0.317853 -0.314456 -0.311459 -0.300661 -0.298438 -0.296497 -0.293476 -0.290426 -0.284281 -0.274350 -0.268657 -0.266359 -0.255244 -0.239188 -0.224932 -0.223017 -0.211871 -0.174010 -0.052034 -0.051287 -0.035432 -0.029889 -0.012725 0.062482 0.075950 0.079970 0.088326 0.089512 0.095877 0.098438 0.105046 0.111662 0.113281 0.118728 0.130002 0.131925 0.136387 0.139546 0.141987 0.143635 0.146404 0.153558 0.159204 0.162407 0.163694 0.171674 0.180747 0.183823 0.185925 0.193222 0.196624 0.203862 0.207919 0.211706 0.214118 0.216351 0.226425 0.235367 0.244358 0.250886 0.257246 0.260836 0.268666 0.275695 0.279706 0.283400 0.289065 0.293714 0.297842 0.302960 0.305667 0.309437 0.312958 0.319206 0.326641 0.335734 0.338997 0.345382 0.348430 0.350833 0.355337 0.359401 0.364574 0.373200 0.375454 0.381142 0.388131 0.395447 0.397924 0.403017 0.407113 0.410765 0.413459 0.416256 0.423607 0.427571 0.433856 0.440551 0.441586 0.452804 0.455729 0.464069 0.464911 0.472662 0.476899 0.481118 0.492583 0.500741 0.504332 0.516506 0.520133 0.528908 0.542228 0.549050 0.564669 0.581913 0.593599 0.607352 0.613126 0.621625 0.630613 0.635150 0.643158 0.653124 0.665107 0.675931 0.680391 0.692607 0.700922 0.717345 0.727095 0.750372 0.767966 0.780706 0.798775 0.842263 0.848214 0.868368 0.878587 0.885536 0.913373 0.918790 0.930574 0.942371 0.949022 0.962692 0.973901 0.977765 0.996730 1.017912 1.020932 1.031862 1.041641 1.049106 1.071247 1.093366 1.104873 1.109680 1.124937 1.130433 1.165688 1.168277 1.169416 1.194042 1.196723 1.199952 1.217024 1.233422 1.242635 1.263511 1.286883 1.308518 1.333322 1.361786 1.375821 1.437180 1.453428 1.464979 1.503436 1.518972 1.652477 5.877634 5.908768 5.913329 8.807309 22.283178 22.373303 22.474256 22.520707 22.561647 22.565030 22.566745 22.595114 22.618390 22.631111 22.637884 22.666517 22.672477 22.678907 22.686414 22.696165 22.697282 22.707341 22.767692 22.796361 31.564024 217.708456</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">137.016900 22.047588 15.956663 15.957387 15.954389 15.954770 15.959287 15.954646 15.954692 15.954247 15.954572 15.955864 15.955654 15.956249 15.954728 15.954343 15.959063 15.958100 15.958251 15.958250 15.957104 15.957096 21.398072 20.479142 20.497465 20.497498 1.632838 1.865997 1.429413 1.515377 2.187003 1.726995 1.612064 1.611001 1.770082 1.483579 1.475111 1.549293 1.620872 1.441353 1.441891 1.469746 1.506782 1.407347 1.290368 1.259292 1.277315 0.996156 1.202403 1.239046 1.072166 1.437320 1.267537 1.214176 1.302517 1.414176 1.269647 1.241675 1.251649 1.368945 1.189679 1.116767 1.201667 1.425826 1.304068 1.333203 1.221415 1.207283 1.334766 1.364461 1.366854 1.304599 1.379654 1.628163 1.419458 1.284945 2.371061 1.332097 1.138144 1.342920 1.265564 1.432301 1.696765 1.525790 1.372012 1.396378 1.490384 2.642272 1.116117 1.208329 1.669897 1.138123 1.231713 1.288487 1.344927 1.164308 1.346565 1.139722 1.168647 1.122095 1.186589 1.249204 1.275274 1.261321 1.210426 1.426918 1.322926 1.272578 1.357999 1.312432 1.171049 1.532221 1.331496 1.454293 1.448046 1.492784 1.369987 1.332731 1.164008 1.369990 1.208140 1.237487 1.537707 1.348830 1.373788 1.419611 1.363682 1.493775 1.575893 1.342242 1.498048 1.384049 1.271884 1.355206 1.471634 1.492289 1.499055 1.364680 1.475258 1.396202 1.460743 1.519548 1.840885 1.695727 1.582801 1.610584 1.837470 1.828418 1.736148 1.724027 1.588160 1.816457 1.908224 1.762100 1.721671 1.854386 1.760947 2.127462 2.012286 1.833587 1.807134 2.166044 2.269632 2.079896 2.527592 2.651446 1.909871 1.920347 2.310537 2.219682 2.039905 2.067528 1.777078 2.454931 2.348345 2.176970 1.764356 1.833387 1.923318 1.774442 1.778725 2.146361 2.493684 3.122742 2.769317 2.767357 1.851320 2.187527 2.070072 2.107091 1.808241 1.953221 3.019780 2.233456 2.674172 2.475617 2.527526 2.421060 2.727798 2.554287 2.712688 2.358167 2.724155 2.672846 2.784438 2.907460 2.923521 2.976356 2.912603 2.946057 2.949467 3.014732 2.902448 3.063590 3.034430 3.024833 3.121086 3.113767 2.984466 2.993605 3.226167 2.800510 3.019121 2.669935 2.882884 2.774301 2.730549 2.675493 2.809777 2.653118 2.789681 2.778466 2.768068 2.853933 2.780508 2.760879 2.949644 2.925941 2.821520 2.799601 2.907091 2.935235 2.967572 3.063645 2.971082 3.751626 16.519517 16.515625 16.580750 34.858284 57.409276 57.404812 57.420341 57.410145 57.406334 57.407789 57.406264 57.416098 57.412133 57.402045 57.408193 57.393365 57.391187 57.372908 57.372118 57.396541 57.394621 57.389418 57.383837 57.386280 80.071215 561.916298</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.283149628998D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9732.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T04:33:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.011349 -0.407178 -0.190001 -0.112699 -0.080072 -0.533442 -0.596202 -0.493842 -0.490638 -0.390459 0.476141 0.526547 -0.407322 -0.417560 -0.439379 -0.399387 -0.217554 -0.201975 -0.245037 -0.249379 -0.185920 -0.251646 0.255931 0.241832 0.284319 0.230743 0.228951 0.217966 0.247474 0.235590 0.204523 0.211331 0.239011 0.249592 0.235098 0.238630 0.285189 0.232488 0.286917 0.250187 0.250695 0.228711 0.230919 0.232254</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.063289 -0.422070 -0.176974 -0.117311 -0.081807 -0.495537 -0.552498 -0.463457 -0.468359 -0.369538 0.480619 0.487262 -0.459490 -0.348681 -0.433445 -0.370188 -0.204689 -0.217076 -0.224339 -0.251135 -0.112191 -0.243348 0.235492 0.230830 0.262851 0.221867 0.220979 0.201956 0.241299 0.226322 0.196786 0.202125 0.227112 0.260402 0.209021 0.236013 0.258496 0.225552 0.270198 0.253345 0.252531 0.222960 0.224140 0.227263</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.07986266e+00 1.14674318e-01 3.17861363e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7447 0.2915 0.8079</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8760</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.7972 -135.5073 -128.0681</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7486 2.0039 -2.1414</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.6730 2.6169 10.0561 5.7486 2.0039 -2.1414</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-177.6228 105.8607 6.4235 -40.5601 28.8243 5.0199 -10.2340 23.8298 2.5663 0.9062</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7977.9598 -3658.5305 -886.7386 284.5031 109.5968 203.5030 78.9917 93.0326 69.8136 -2014.7430 -1346.2817 -751.4222 -7.7409 70.6022 23.1791</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1288.9005745</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.19E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.724E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.4220835,1.9455906,7.4764929,4.2739244,1.4898813,-1.5920758</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H22Cl1N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0798627 0.1146743 0.3178614</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.73073153"
                        y3="-2.27752369"
                        z3="-0.3160621">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000030679 -0.000007858 0.000000149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012667 -0.000033385 0.000005423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007328 -0.000006196 -0.000016503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004491 -0.000030108 -0.000019828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000069620 -0.000036777 0.000009877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000024826 -0.000016913 -0.000009321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012551 0.000049070 -0.000001858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000039219 0.000015510 -0.000028983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000025723 0.000006224 0.000031808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000008902 0.000024477 -0.000016836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000019833 -0.000004892 -0.000028707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011057 0.000022568 0.000051008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000013382 -0.000012060 -0.000009482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000026130 0.000008936 0.000025683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015342 -0.000025871 -0.000021083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001944 0.000020345 -0.000014396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000282 0.000011452 0.000002575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000033818 -0.000012445 0.000008879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005638 0.000022986 -0.000011576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007163 -0.000013509 -0.000003612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000049446 0.000033452 -0.000005578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000010348 -0.000000243 0.000025240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005755 -0.000004696 0.000000856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003493 0.000000496 -0.000005438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000020815 -0.000005200 0.000014612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006410 -0.000010209 -0.000008864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009095 -0.000012243 -0.000011764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009487 0.000001508 0.000008607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000015187 0.000017197 -0.000016780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002109 0.000013256 -0.000002932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000019731 -0.000003101 -0.000011112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003905 0.000009720 0.000001653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005865 -0.000017654 0.000009883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000008099 -0.000012580 0.000002753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000008560 -0.000019882 0.000008428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002405 0.000006277 0.000004245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000011264 0.000003103 0.000004848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001331 0.000004633 0.000003535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001814 0.000007630 0.000005878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001204 -0.000001627 0.000006902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001091 -0.000000041 -0.000002753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000004148 -0.000001762 0.000006670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000003035 0.000007295 0.000004945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000007990 0.000003118 0.000002949</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.8312086"
                        y3="-0.51627489"
                        z3="-0.56723292"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.90491854"
                        y3="-0.68577192"
                        z3="1.02964519"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.20579032"
                        y3="-1.8040621"
                        z3="-0.48011186"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.27381624"
                        y3="-0.28253579"
                        z3="-0.35971771"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.4103519"
                        y3="-0.74195648"
                        z3="0.64223611"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.14369133"
                        y3="-1.10675819"
                        z3="-1.37939805"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.59572124"
                        y3="-2.18056483"
                        z3="1.33326773"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.50836487"
                        y3="-2.95391619"
                        z3="0.30687287"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.09964827"
                        y3="0.17867724"
                        z3="0.35540851"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.50083472"
                        y3="-0.42573035"
                        z3="0.18969995"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.10913847"
                        y3="1.69776412"
                        z3="0.09657262"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.17603667"
                        y3="-0.99394728"
                        z3="1.29618174"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.13736117"
                        y3="-0.4348583"
                        z3="-1.07806952"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.4304689"
                        y3="2.58920185"
                        z3="1.1490184"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.15732315"
                        y3="2.22433212"
                        z3="-1.19098535"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.46519211"
                        y3="-1.55893351"
                        z3="1.15513991"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.42119324"
                        y3="-0.99778307"
                        z3="-1.24088355"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.49793586"
                        y3="3.98172635"
                        z3="0.91942356"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.0946075"
                        y3="3.61597022"
                        z3="-1.42350781"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.06635817"
                        y3="-1.55047192"
                        z3="-0.11647406"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.23629769"
                        y3="4.50043912"
                        z3="-0.37029659"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.64595115"
                        y3="0.0051763"
                        z3="1.84984338"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.11269035"
                        y3="-2.1207893"
                        z3="-1.02117004"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.44968943"
                        y3="0.80113899"
                        z3="-0.49976778"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.7985104"
                        y3="0.22220507"
                        z3="0.2648"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.06039777"
                        y3="-1.09323927"
                        z3="1.46408687"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.52606664"
                        y3="-1.83855295"
                        z3="-1.93351634"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.61546709"
                        y3="-0.44528243"
                        z3="-2.12745102"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.8632133"
                        y3="-2.42954583"
                        z3="2.37613112"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.52220308"
                        y3="-2.41948667"
                        z3="1.21058895"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.92993461"
                        y3="-3.61760608"
                        z3="-0.36200187"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.25318048"
                        y3="-3.58056618"
                        z3="0.83092603"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.60327699"
                        y3="-1.51516408"
                        z3="-0.65190156"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.19022098"
                        y3="0.03278919"
                        z3="1.4247484"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.69502141"
                        y3="-1.00093544"
                        z3="2.28176549"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.62548621"
                        y3="0.00367206"
                        z3="-1.94031994"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.63576443"
                        y3="2.19154067"
                        z3="2.15152379"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.42612299"
                        y3="1.52608319"
                        z3="-1.99206023"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.9850943"
                        y3="-1.99696997"
                        z3="2.01186897"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.91317319"
                        y3="-1.00177629"
                        z3="-2.21793793"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.75032044"
                        y3="4.66032086"
                        z3="1.74229284"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.30475331"
                        y3="4.01183222"
                        z3="-2.42395509"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.28551549"
                        y3="5.58033342"
                        z3="-0.55042109"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.6736999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22ClN/c21-18-10-8-16(9-11-18)20(15-4-2-1-3-5-15)22-19-13-14-6-7-17(19)12-14/h1-5,8-11,14,17,19-20,22H,6-7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,15,16,9,8,13,14,17,18,6,7,4,12,11,3,21,5,10,1,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3/rA:44ClNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s13;s14;s15;s16;s17;s18;s19;s20;s22;/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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052918</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-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">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H22ClN)]</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="5.73073"
                        y3="-2.27752"
                        z3="-0.31606"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.83121"
                        y3="-0.51628"
                        z3="-0.56723"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.90492"
                        y3="-0.68577"
                        z3="1.02964"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.20579"
                        y3="-1.80406"
                        z3="-0.48011"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.27382"
                        y3="-0.28254"
                        z3="-0.35972"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.41035"
                        y3="-0.74196"
                        z3="0.64224"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.14369"
                        y3="-1.10676"
                        z3="-1.3794"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.59572"
                        y3="-2.18057"
                        z3="1.33327"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.50837"
                        y3="-2.95392"
                        z3="0.30687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.09965"
                        y3="0.17868"
                        z3="0.35541"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.50084"
                        y3="-0.42573"
                        z3="0.1897"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.10914"
                        y3="1.69776"
                        z3="0.09657"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.17604"
                        y3="-0.99395"
                        z3="1.29618"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.13736"
                        y3="-0.43486"
                        z3="-1.07807"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.43047"
                        y3="2.5892"
                        z3="1.14902"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.15732"
                        y3="2.22433"
                        z3="-1.19098"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.46519"
                        y3="-1.55893"
                        z3="1.15514"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.42119"
                        y3="-0.99778"
                        z3="-1.24088"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.49794"
                        y3="3.98173"
                        z3="0.91942"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.09461"
                        y3="3.61597"
                        z3="-1.42351"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.06636"
                        y3="-1.55047"
                        z3="-0.11647"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.2363"
                        y3="4.50044"
                        z3="-0.3703"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.64595"
                        y3="0.00518"
                        z3="1.84984"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.11269"
                        y3="-2.12079"
                        z3="-1.02117"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.44969"
                        y3="0.80114"
                        z3="-0.49977"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.79851"
                        y3="0.22221"
                        z3="0.2648"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.0604"
                        y3="-1.09324"
                        z3="1.46409"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.52607"
                        y3="-1.83855"
                        z3="-1.93352"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.61547"
                        y3="-0.44528"
                        z3="-2.12745"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.86321"
                        y3="-2.42955"
                        z3="2.37613"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.5222"
                        y3="-2.41949"
                        z3="1.21059"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.92994"
                        y3="-3.61761"
                        z3="-0.3620"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.25318"
                        y3="-3.58057"
                        z3="0.83093"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.60328"
                        y3="-1.51516"
                        z3="-0.6519"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.19022"
                        y3="0.03279"
                        z3="1.42475"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.69502"
                        y3="-1.00093"
                        z3="2.28177"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.62549"
                        y3="0.00367"
                        z3="-1.94032"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.63576"
                        y3="2.19154"
                        z3="2.15152"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.42612"
                        y3="1.52608"
                        z3="-1.99206"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.98509"
                        y3="-1.99697"
                        z3="2.01187"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.91317"
                        y3="-1.00178"
                        z3="-2.21794"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.75032"
                        y3="4.66032"
                        z3="1.74229"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.30475"
                        y3="4.01183"
                        z3="-2.42396"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.28552"
                        y3="5.58033"
                        z3="-0.55042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <formula concise="C 20 H 22 Cl 1 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.6736999999998</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/C20H22ClN/c21-18-10-8-16(9-11-18)20(15-4-2-1-3-5-15)22-19-13-14-6-7-17(19)12-14/h1-5,8-11,14,17,19-20,22H,6-7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,15,16,9,8,13,14,17,18,6,7,4,12,11,3,21,5,10,1,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3/rA:44ClNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s13;s14;s15;s16;s17;s18;s19;s20;s22;/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-18361.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=000052918-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">000052918</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">35 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">34.9688527 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 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="44">3 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000678 0.000103 0.072946 0.025878</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">-2.274500e-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">1830.5726029393</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.730732"
                                 y3="-2.277524"
                                 z3="-0.316062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.831209"
                                 y3="-0.516275"
                                 z3="-0.567233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.904919"
                                 y3="-0.685772"
                                 z3="1.029645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.20579"
                                 y3="-1.804062"
                                 z3="-0.480112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.273816"
                                 y3="-0.282536"
                                 z3="-0.359718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.6736999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22ClN/c21-18-10-8-16(9-11-18)20(15-4-2-1-3-5-15)22-19-13-14-6-7-17(19)12-14/h1-5,8-11,14,17,19-20,22H,6-7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,15,16,9,8,13,14,17,18,6,7,4,12,11,3,21,5,10,1,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3/rA:44ClNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.987618 0.000000 10.837480 4.120329 2.234971 2.238743 2.649314 1.105772 2.684764 3.430336 3.428409 4.899189 6.333025 5.127434 7.154515 7.095163 5.807473 5.260080 8.500231 8.445056 6.528007 6.041086 9.048405 6.637464 2.681972 2.691105 2.537063 0.000000 11.000907 4.727070 2.236260 2.239539 3.427615 1.105169 3.429192 2.697040 2.685157 5.428905 6.717098 6.031906 7.239064 7.661838 6.618856 6.488130 8.543887 8.902998 7.546324 7.427915 9.273883 7.918913 2.680462 2.689813 3.776400 1.799241 0.000000 8.425176 2.547095 3.201993 2.221495 2.227478 3.374545 1.106359 3.285377 2.688547 4.025267 4.766556 4.855008 5.766636 4.944665 6.152084 4.761233 6.746345 6.046200 7.152588 5.993657 6.844319 7.089227 4.210405 2.757291 3.004903 3.774032 4.303723 0.000000 9.694827 3.192399 3.244991 2.215511 2.225173 2.896726 1.104403 4.003457 3.497234 4.511762 5.616593 4.838555 6.750097 5.847764 6.026022 4.467949 7.883613 7.113778 6.767712 5.420863 8.017226 6.510287 4.118463 2.504567 2.358380 2.750999 3.925152 1.779215 0.000000 9.007047 4.056234 2.203523 3.217432 3.527309 2.871932 3.991545 1.105037 2.230025 4.434489 5.276426 5.573683 5.349886 6.396564 6.127151 6.457921 6.503652 7.390974 7.384018 7.658374 7.416522 8.073074 2.500411 4.086212 4.345011 3.903188 2.728583 4.363026 4.978498 0.000000 7.413224 2.694502 2.224952 3.230922 2.756328 3.387999 3.325735 1.106605 2.246588 3.179967 3.762451 4.566625 3.964400 4.750697 5.376215 5.403287 5.061397 5.698081 6.718725 6.738192 5.809328 7.312790 2.747807 4.238109 3.762710 4.313611 3.787086 3.351212 4.407012 1.776766 0.000000 8.763851 3.750337 3.245452 2.220517 3.398998 3.386664 2.717562 2.247382 1.105649 4.909666 5.488549 6.139985 5.975292 6.026618 7.218030 6.519419 6.887489 6.926235 8.434584 7.841588 7.299414 8.713653 4.254110 2.727523 4.446900 4.316086 3.774374 2.407861 3.694645 2.985517 2.426982 0.000000 10.133706 4.801522 3.199551 2.208401 4.026477 2.849213 3.498031 2.226998 1.105473 5.771060 6.593394 6.886934 6.945638 7.374195 7.752663 7.386542 7.985323 8.358180 8.931360 8.611987 8.615890 9.322070 4.059424 2.509973 4.921653 3.883162 2.690593 3.695899 4.357600 2.375819 2.991736 1.781973 0.000000 6.388556 1.028057 2.968678 3.618159 2.096531 4.094687 2.673901 2.890241 3.380650 2.092338 2.514448 3.375005 3.433844 2.976538 4.599757 3.804381 4.451939 4.100115 5.822159 5.213699 4.700364 6.080433 3.569689 4.564860 2.966082 4.632362 4.951904 2.333289 3.520679 3.887466 2.265193 3.149229 4.448197 0.000000 6.589814 2.163406 2.835846 4.809086 2.761361 4.361429 4.229041 3.270128 4.602188 1.117494 2.143654 2.150769 2.582614 3.449700 2.645096 3.412624 3.996037 4.605430 4.040175 4.578306 4.795888 4.833632 2.492404 5.903483 3.065831 4.755805 4.998811 4.498448 4.957719 3.756742 2.798874 4.901417 5.469606 2.622832 0.000000 4.966422 3.838427 4.777717 6.564491 4.821327 6.326982 6.068645 4.549906 5.898267 2.765420 2.178372 3.817468 1.096722 3.435782 3.971309 5.088567 2.171210 3.922848 5.302442 6.184467 3.417130 6.279046 4.476925 7.649077 5.306884 6.908702 6.805351 6.023934 6.924682 4.777796 3.675628 5.935208 6.643834 3.762048 2.314563 0.000000 4.969418 2.862003 5.460824 6.277252 4.217200 6.607337 4.928766 5.771123 6.336689 2.762097 2.176444 3.052571 3.431224 1.094440 4.202028 2.944697 3.925319 2.171793 5.027367 4.034168 3.420473 4.961424 5.710561 7.124689 4.395247 6.795442 7.582496 4.541941 5.263475 6.685860 5.070293 6.029644 7.421946 2.989025 3.823784 4.340515 0.000000 7.212505 4.108031 4.698295 6.806688 4.570892 6.028818 6.134368 5.497940 6.859466 2.750467 3.383372 2.178067 3.640245 4.425273 1.097861 3.435466 4.802552 5.425757 2.177574 3.917052 5.560166 3.442407 3.954852 7.855374 4.299138 6.080242 6.611249 6.551823 6.582965 5.800667 5.177235 7.264861 7.678735 4.809790 2.422945 3.366139 4.744419 0.000000 7.428544 2.522985 4.490817 5.259442 3.057714 5.287494 3.833064 5.431777 5.903872 2.757272 3.504685 2.162953 4.892272 3.354418 3.424959 1.096142 5.879161 4.662189 3.919286 2.191069 5.758941 3.451914 4.690524 6.017160 2.616734 5.090313 6.346834 3.966607 3.751870 6.377108 5.198642 5.948420 6.978071 3.328151 3.736329 5.399134 2.555291 4.328941 0.000000 2.923222 5.660477 7.082110 8.563747 6.909245 8.598515 7.944353 6.618258 7.744332 4.751209 3.458416 5.687043 2.188824 3.924543 5.866246 6.725867 1.093690 3.449168 7.007033 7.742795 2.176191 7.870483 6.928607 9.590846 7.452796 9.226521 9.107015 7.614879 8.792624 6.871617 5.581298 7.488615 8.471810 5.327378 4.679518 2.511845 5.018976 5.364806 6.921140 0.000000 2.923728 5.046751 7.558640 8.341538 6.499932 8.805065 7.107285 7.507750 8.078660 4.749585 3.456577 5.207222 3.920044 2.184995 6.029987 5.294463 3.448009 1.093935 6.807509 6.165793 2.177311 6.870776 7.783502 9.173366 6.832907 9.140872 9.700034 6.499608 7.549721 8.310439 6.580882 7.557459 9.090382 4.807739 5.583666 5.016725 2.514261 6.326996 5.026985 4.345900 0.000000 8.784932 5.884921 6.515317 8.443362 6.164064 7.551639 7.626761 7.626337 8.841574 4.736238 5.370450 3.449094 5.848284 5.986583 2.178030 3.919436 6.811344 6.931598 1.096039 3.439021 7.281832 2.180096 5.763384 9.380569 5.491829 7.257367 8.182010 8.153628 7.752561 7.982831 7.454579 9.300345 9.683895 6.760252 4.732811 5.764834 6.000994 2.505088 5.015263 7.406481 7.599106 0.000000 8.968071 4.922228 6.384019 7.267822 5.155568 6.989705 5.945640 7.596778 8.138931 4.751998 5.457408 3.446633 6.712046 5.248655 3.915426 2.176490 7.619438 6.354414 3.438517 1.096249 7.441123 2.179216 6.308712 7.917898 4.314139 6.464095 7.987163 6.277083 5.560091 8.430771 7.486919 8.327758 9.155809 5.811796 5.537004 7.160358 4.474938 5.013286 2.525908 8.613073 6.555121 4.346417 0.000000 9.563014 6.198063 7.206910 8.643266 6.399982 7.965233 7.560677 8.490073 9.378800 5.480234 6.172323 3.940057 7.085561 6.315874 3.443250 3.445166 7.999276 7.319892 2.181997 2.183002 8.082788 1.095919 6.740707 9.416448 5.506778 7.431112 8.784850 8.053435 7.349335 9.090509 8.388452 9.745599 10.316489 7.151666 5.907864 7.302128 5.901397 4.348229 4.361387 8.812930 7.698355 2.513763 2.513711 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H22ClN</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="5.670039"
                                 y3="-1.68534"
                                 z3="-0.260614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.994115"
                                 y3="-0.383873"
                                 z3="-0.606142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.092093"
                                 y3="-0.805977"
                                 z3="0.910215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-4.266444"
                                 y3="-1.912008"
                                 z3="-0.708365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.45503"
                                 y3="-0.267845"
                                 z3="-0.429854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.578389"
                                 y3="-0.943675"
                                 z3="0.472568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.234432"
                                 y3="-1.082839"
                                 z3="-1.527164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.682544"
                                 y3="-2.291695"
                                 z3="1.127261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.50813"
                                 y3="-3.058665"
                                 z3="0.025153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.141836"
                                 y3="0.313223"
                                 z3="0.38804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.303804"
                                 y3="-0.177432"
                                 z3="0.228438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.236654"
                                 y3="1.842892"
                                 z3="0.227304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.988763"
                                 y3="-0.767901"
                                 z3="1.317129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.973198"
                                 y3="-0.057357"
                                 z3="-1.016545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.009927"
                                 y3="2.683493"
                                 z3="1.344237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.506192"
                                 y3="2.433026"
                                 z3="-1.031732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.319162"
                                 y3="-1.228944"
                                 z3="1.181107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.298726"
                                 y3="-0.515289"
                                 z3="-1.17432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.038463"
                                 y3="4.089401"
                                 z3="1.206409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.539321"
                                 y3="3.837907"
                                 z3="-1.172689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.95212"
                                 y3="-1.093631"
                                 z3="-0.067704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.30256"
                                 y3="4.672204"
                                 z3="-0.055134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.906603"
                                 y3="-0.15402"
                                 z3="1.7807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.132813"
                                 y3="-2.256172"
                                 z3="-1.296992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.705957"
                                 y3="0.807404"
                                 z3="-0.505815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.025808"
                                 y3="0.013169"
                                 z3="0.145467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.222859"
                                 y3="-1.393957"
                                 z3="1.249294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.550177"
                                 y3="-1.730505"
                                 z3="-2.107124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.733068"
                                 y3="-0.408723"
                                 z3="-2.245939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.959071"
                                 y3="-2.627475"
                                 z3="2.143082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.591498"
                                 y3="-2.444811"
                                 z3="1.023583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.864847"
                                 y3="-3.633763"
                                 z3="-0.666156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.218895"
                                 y3="-3.770094"
                                 z3="0.484233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.691445"
                                 y3="-1.356178"
                                 z3="-0.747259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.448934"
                                 y3="0.076702"
                                 z3="1.436154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.483185"
                                 y3="-0.874281"
                                 z3="2.284534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.453989"
                                 y3="0.399553"
                                 z3="-1.864751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.196867"
                                 y3="2.236125"
                                 z3="2.325255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.701464"
                                 y3="1.771838"
                                 z3="-1.883921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.846487"
                                 y3="-1.684425"
                                 z3="2.024092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.81581"
                                 y3="-0.419621"
                                 z3="-2.133573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.141296"
                                 y3="4.728417"
                                 z3="2.07856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.750875"
                                 y3="4.283003"
                                 z3="-2.151922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.327727"
                                 y3="5.762393"
                                 z3="-0.164187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 22 Cl 1 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.6736999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H22ClN/c21-18-10-8-16(9-11-18)20(15-4-2-1-3-5-15)22-19-13-14-6-7-17(19)12-14/h1-5,8-11,14,17,19-20,22H,6-7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,15,16,9,8,13,14,17,18,6,7,4,12,11,3,21,5,10,1,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3/rA:44ClNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3073318 0.1586287 0.1178233</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= 16290 NPrTT= 81530 LenC2= 14279 LenP2D= 45029.</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= 272 RedAO= T EigKep= 7.05D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 258 258 258 258 259 MxSgAt= 44 MxSgA2= 44.</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">-1288.52828440027</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.62157280372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093288403445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87788087857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256308074852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.87411078613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003770092439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.89602577943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021914993300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.89989985552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003874076093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.89997436703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074511506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.89999822702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023859985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90049569404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000497467026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90050324293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007548887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90050110615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002136773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90050401523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002909074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90050405368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90050405465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90050405472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1288.90050405473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1288.90050405</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.283149914232e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.678242010052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.275618988827e+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=      244306 IEndB=      244306 NGot=   402653184 MDV=   402499775</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499775 LenY=   402425350</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 402652468 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= 790000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 3.48D+02 7.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 6.43D+01 1.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 4.73D-01 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 5.11D-04 3.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 9.83D-08 2.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.17D-11 2.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.13D-15 6.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.00D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 619 with 135 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 221.65 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">246.504 -22.938 222.951 3.845 -7.394 195.499</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">378.933 -53.772 366.400 10.221 -23.836 415.004</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">PT7379.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T05:04:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-100.70017 -13.98418 -9.96715 -9.94195 -9.92335 -9.92133 -9.92130 -9.92024 -9.91891 -9.91474 -9.91170 -9.90537 -9.90428 -9.90397 -9.90347 -9.89836 -9.89816 -9.89475 -9.89049 -9.88962 -9.88851 -9.88840 -9.17920 -7.00489 -6.99127 -6.99093 -0.83737 -0.80788 -0.78467 -0.76924 -0.75877 -0.70100 -0.68989 -0.67140 -0.66922 -0.66081 -0.64418 -0.62151 -0.59149 -0.56504 -0.54628 -0.54228 -0.53502 -0.51664 -0.49445 -0.48082 -0.46407 -0.45668 -0.44826 -0.44113 -0.42657 -0.41837 -0.41387 -0.40404 -0.39929 -0.38958 -0.38765 -0.37154 -0.36812 -0.36386 -0.35043 -0.34753 -0.34314 -0.33760 -0.32804 -0.31786 -0.31446 -0.31146 -0.30066 -0.29844 -0.29650 -0.29348 -0.29043 -0.28429 -0.27435 -0.26866 -0.26637 -0.25525 -0.23919 -0.22493 -0.22301 -0.21187 -0.17401</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.05204 -0.05129 -0.03543 -0.02989 -0.01273 0.06248 0.07595 0.07996 0.08833 0.08950 0.09587 0.09843 0.10504 0.11166 0.11328 0.11872 0.13000 0.13192 0.13639 0.13954 0.14199 0.14364 0.14641 0.15356 0.15920 0.16240 0.16370 0.17166 0.18075 0.18382 0.18592 0.19322 0.19662 0.20385 0.20791 0.21168 0.21410 0.21633 0.22641 0.23536 0.24432 0.25088 0.25720 0.26082 0.26865 0.27568 0.27971 0.28340 0.28905 0.29371 0.29783 0.30295 0.30565 0.30942 0.31292 0.31919 0.32663 0.33573 0.33899 0.34537 0.34844 0.35082 0.35533 0.35940 0.36457 0.37321 0.37544 0.38111 0.38813 0.39543 0.39790 0.40300 0.40709 0.41072 0.41345 0.41628 0.42360 0.42753 0.43387 0.44055 0.44158 0.45282 0.45573 0.46408 0.46491 0.47267 0.47691 0.48117 0.49259 0.50076 0.50431 0.51652 0.52014 0.52891 0.54222 0.54904 0.56466 0.58190 0.59360 0.60735 0.61313 0.62164 0.63062 0.63516 0.64321 0.65314 0.66514 0.67592 0.68042 0.69258 0.70094 0.71736 0.72713 0.75037 0.76804 0.78072 0.79878 0.84228 0.84823 0.86840 0.87858 0.88556 0.91338 0.91879 0.93057 0.94238 0.94901 0.96270 0.97389 0.97779 0.99672 1.01792 1.02095 1.03188 1.04165 1.04910 1.07125 1.09338 1.10488 1.10967 1.12493 1.13042 1.16568 1.16826 1.16941 1.19405 1.19671 1.19995 1.21703 1.23341 1.24263 1.26349 1.28689 1.30852 1.33334 1.36175 1.37582 1.43718 1.45343 1.46499 1.50344 1.51898 1.65252 5.87763 5.90878 5.91335 8.80732 22.28317 22.37330 22.47427 22.52070 22.56165 22.56502 22.56674 22.59512 22.61839 22.63111 22.63789 22.66652 22.67248 22.67891 22.68642 22.69616 22.69727 22.70734 22.76768 22.79636 31.56402 217.70845</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">Cl N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.063251 -0.422300 -0.177320 -0.117404 -0.080957 -0.495343 -0.552787 -0.463519 -0.468166 -0.369400 0.480423 0.487426 -0.459305 -0.348879 -0.433385 -0.370481 -0.204645 -0.216964 -0.224315 -0.251111 -0.112260 -0.243363 0.235510 0.230831 0.262725 0.221817 0.220933 0.201993 0.241321 0.226362 0.196769 0.202071 0.227076 0.260351 0.208996 0.235988 0.258532 0.225571 0.270252 0.253334 0.252505 0.222953 0.224141 0.227276</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Cl N 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="22">-0.063251 -0.161949 0.058190 0.113427 0.181767 -0.052592 -0.109473 -0.040389 -0.039018 -0.160405 0.480423 0.487426 -0.223317 -0.090347 -0.207814 -0.100229 0.048689 0.035541 -0.001362 -0.026970 -0.112260 -0.016087</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.09345672e+00 1.57606482e-02 2.90106359e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.46503985e+02 -2.29383304e+01 2.22951120e+02 3.84491375e+00 -7.39430886e+00 1.95499111e+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">-25.3887 -3.1013 -0.0017 0.0008 0.0013 6.5185 12.8278 19.5559 33.9438</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">-17.1284 17.1981 33.9202 42.3930 51.0840 61.5982 86.0164 128.0834 141.7221 203.4540 214.8261 226.1582 283.2419 303.2868 319.5779 346.7232 362.3315 404.1586 405.5379 409.6154 431.7371 469.4862 491.3023 508.2430 526.6640 567.3311 588.0181 616.7314 622.8095 662.0679 688.4150 709.5744 722.4512 734.9367 752.9912 758.0058 800.9092 806.2516 812.3662 827.0446 832.9623 841.3660 856.6867 862.6983 886.3095 923.9838 930.2894 934.7432 947.6448 948.9436 961.7530 962.6107 972.1244 986.2833 990.4415 999.9230 1005.2070 1011.9464 1022.8766 1029.6165 1047.5039 1069.9645 1072.7127 1086.4426 1097.0563 1110.6743 1116.7508 1126.3453 1165.3762 1166.9649 1169.5971 1176.5219 1180.6605 1190.2446 1200.2303 1210.5034 1232.8964 1240.6892 1259.3402 1263.8672 1269.8050 1287.9947 1292.5756 1297.5447 1303.3309 1306.9626 1322.2568 1334.6353 1345.4996 1382.1258 1386.6234 1396.0658 1440.2499 1450.3324 1464.9992 1471.5371 1473.7523 1475.3873 1479.6109 1493.2102 1588.0603 1594.6186 1596.1863 1611.8308 2871.7429 2988.1622 2993.0458 2997.7978 3000.3640 3002.8203 3037.9650 3050.7276 3055.5605 3061.4608 3069.1121 3070.7708 3110.5272 3121.2850 3125.0310 3134.0868 3144.1424 3152.2394 3160.5920 3168.8901 3173.2345 3448.8204</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.6223 3.9875 5.2729 4.6537 4.1463 4.4390 3.4541 5.9721 4.7347 5.2623 3.6285 5.9722 2.4679 3.8777 5.4458 4.0524 1.9858 4.6809 2.9437 3.1339 1.8421 3.8294 3.3536 3.6571 2.5746 2.3168 2.8215 6.3782 6.5009 4.3555 4.8676 2.0755 2.8543 4.2015 2.7789 2.0078 1.6877 2.4079 2.2201 1.2535 2.4738 2.2198 2.5174 1.2916 2.5393 2.5526 1.8370 1.4488 1.7348 1.5038 1.8884 1.3790 1.6749 1.4342 4.8993 4.2472 1.3316 1.9272 2.4268 2.1919 1.4877 2.2903 1.8944 1.7577 1.4724 1.4148 1.1003 1.4173 1.8279 1.5821 1.3492 1.1988 1.1596 2.3026 1.9031 1.6908 1.3739 1.5557 1.3796 1.5106 1.5455 1.3328 1.4723 1.3993 1.5027 1.4686 1.5051 1.3057 1.3753 6.4065 6.2818 2.3520 2.1598 1.2139 1.0911 1.1108 2.4016 1.1048 2.1456 1.1004 7.3286 6.2195 6.3301 6.1282 1.0814 1.0588 1.0744 1.0690 1.0627 1.0627 1.1023 1.0901 1.1016 1.0993 1.1017 1.1013 1.0872 1.0859 1.0901 1.0909 1.0955 1.0881 1.1013 1.0951 1.0970 1.0751</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0006 0.0007 0.0036 0.0049 0.0064 0.0099 0.0151 0.0577 0.0560 0.1283 0.0987 0.1800 0.1167 0.2102 0.3277 0.2870 0.1536 0.4505 0.2852 0.3098 0.2023 0.4973 0.4769 0.5566 0.4208 0.4393 0.5748 1.4293 1.4857 1.1248 1.3591 0.6157 0.8777 1.3371 0.9283 0.6797 0.6378 0.9222 0.8632 0.5052 1.0113 0.9258 1.0885 0.5664 1.1752 1.2840 0.9367 0.7458 0.9179 0.7978 1.0291 0.7529 0.9326 0.8220 2.8317 2.5020 0.7927 1.1628 1.4960 1.3690 0.9618 1.5448 1.2844 1.2224 1.0441 1.0283 0.8085 1.0594 1.4626 1.2694 1.0874 0.9777 0.9524 1.9220 1.6152 1.4597 1.2304 1.4109 1.2891 1.4217 1.4682 1.3027 1.4493 1.3880 1.5040 1.4780 1.5504 1.3703 1.4670 7.2105 7.1162 2.7008 2.6397 1.5044 1.3797 1.4172 3.0733 1.4169 2.7675 1.4456 10.8894 9.3179 9.5023 9.3804 5.2545 5.5700 5.6708 5.6600 5.6364 5.6457 5.9939 5.9777 6.0598 6.0706 6.1142 6.1188 6.1975 6.2330 6.2721 6.3131 6.3809 6.3700 6.4816 6.4792 6.5079 7.5339</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.1120 0.0154 0.0145 0.1916 0.0305 0.0426 0.2372 0.0600 0.6626 0.9966 1.2333 0.5000 0.9766 2.6589 0.3165 1.2909 0.1506 7.7699 0.0982 1.9101 5.4070 6.1734 16.1171 8.2407 37.1997 30.1817 32.3400 0.3509 5.2732 10.1883 5.7194 34.2416 19.7445 7.8482 0.1318 81.1757 0.7169 7.2117 39.2777 0.5721 6.9694 21.4664 2.9634 0.3288 1.4022 1.7202 1.9371 2.8209 7.0880 1.8671 0.5863 0.1544 1.2008 0.0287 0.4442 44.2148 3.2539 1.8181 10.6769 2.8129 3.1225 27.9954 22.1238 5.5211 6.7607 12.2010 0.3614 14.3799 41.3066 2.9953 8.7800 3.8490 1.0852 12.7745 13.9577 2.4813 4.9142 0.3758 1.0575 0.4869 1.4988 12.4885 5.5606 2.8224 5.2410 7.1403 2.0949 7.1157 6.3674 0.6483 3.3887 7.0152 15.1950 27.0935 2.8437 26.3919 82.3865 14.2967 16.1327 6.4905 1.2964 0.8377 9.3245 7.9877 39.5570 32.6065 19.1673 39.8112 74.5593 32.4846 10.6574 69.5474 16.7314 21.4880 50.0900 101.2123 8.5523 0.4527 9.6982 13.0924 29.8239 2.9952 33.4249 6.8569 0.8608 1.4033</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">17 7 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</array>
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               <property dictRef="cc:thermochemistry">
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               <property>
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                  <bond atomRefs2="a9 a33" order="S"/>
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                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.6736999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H22ClN/c21-18-10-8-16(9-11-18)20(15-4-2-1-3-5-15)22-19-13-14-6-7-17(19)12-14/h1-5,8-11,14,17,19-20,22H,6-7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,19,20,15,16,9,8,13,14,17,18,6,7,4,12,11,3,21,5,10,1,2/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3/rA:44ClNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3;s3s4;s4s5;s3;s4s8;s2;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;s10;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
