<?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-KIMIK2157</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000011289</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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="0.8210"
                        y3="-3.0863"
                        z3="0.1910"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.3727"
                        y3="-0.4337"
                        z3="0.4014"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.0293"
                        y3="4.4658"
                        z3="-0.4109"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.5262"
                        y3="-1.8532"
                        z3="-0.3399"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7805"
                        y3="-0.3643"
                        z3="0.0282"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2316"
                        y3="-0.3820"
                        z3="0.1257"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0296"
                        y3="0.9272"
                        z3="-0.0898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0561"
                        y3="-1.5272"
                        z3="0.0434"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4107"
                        y3="-1.6125"
                        z3="-0.0580"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8482"
                        y3="-0.3269"
                        z3="1.3755"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2181"
                        y3="1.4274"
                        z3="-1.3444"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.0066"
                        y3="-0.4542"
                        z3="-1.0318"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3777"
                        y3="1.5529"
                        z3="1.0630"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.2398"
                        y3="-0.3442"
                        z3="1.4680"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.9173"
                        y3="2.6295"
                        z3="-1.4533"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.3983"
                        y3="-0.4715"
                        z3="-0.9395"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.0770"
                        y3="2.7549"
                        z3="0.9542"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0006"
                        y3="-1.7219"
                        z3="-1.3069"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.1733"
                        y3="-1.5821"
                        z3="1.0988"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.0150"
                        y3="-0.4166"
                        z3="0.3105"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.3468"
                        y3="3.2933"
                        z3="-0.3040"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.3899"
                        y3="-1.8029"
                        z3="-1.4019"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.5626"
                        y3="-1.6633"
                        z3="1.0039"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.1709"
                        y3="-1.7737"
                        z3="-0.2466"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.1047"
                        y3="-0.5088"
                        z3="-0.8212"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.4392"
                        y3="5.0919"
                        z3="0.8040"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.2646"
                        y3="-1.8176"
                        z3="0.8807"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.2591"
                        y3="-0.2717"
                        z3="2.2878"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.1117"
                        y3="0.9178"
                        z3="-2.2449"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.5410"
                        y3="-0.4990"
                        z3="-2.0137"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.1721"
                        y3="1.1405"
                        z3="2.0465"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.7145"
                        y3="-0.3015"
                        z3="2.4445"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.1248"
                        y3="3.0438"
                        z3="-2.4361"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.9394"
                        y3="-0.5291"
                        z3="-1.8778"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.3814"
                        y3="3.2173"
                        z3="1.8870"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.4035"
                        y3="-1.7464"
                        z3="-2.2148"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.7106"
                        y3="-1.4970"
                        z3="2.0787"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.8580"
                        y3="-1.8887"
                        z3="-2.3787"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.1086"
                        y3="-1.6347"
                        z3="1.9406"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.9316"
                        y3="0.3723"
                        z3="-1.4484"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.9027"
                        y3="-1.4440"
                        z3="-1.3543"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.1683"
                        y3="-0.5123"
                        z3="-0.5614"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.5791"
                        y3="5.3862"
                        z3="1.4150"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.9674"
                        y3="6.0114"
                        z3="0.5315"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.1483"
                        y3="4.4680"
                        z3="1.3587"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.0316"
                        y3="-2.6780"
                        z3="1.5171"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.3253"
                        y3="-1.8914"
                        z3="0.6191"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.1299"
                        y3="-0.8652"
                        z3="1.4046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
               </bondArray>
               <formula concise="C 23 H 21 Cl 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">359.69729999999976</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/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,10,12,11,13,18,19,14,16,15,17,22,23,6,7,9,20,21,24,5,8,1,2,3,4/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:48ClOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s6;s7;s6;s7;s10;s11;s12;s13;s9;s9;s2s14s16;s3s15s17;s18;s19;s4s22s23;s2;s3;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/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-28125.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=000011289.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000011289</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 23 23 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">8 20 25 21 26 24 27 6 7 8 10 12 11 13 9 18 19 14 28 15 29 16 30 17 31 20 32 21 33 20 34 21 35 22 36 23 37 24 38 24 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.7429 1.3608 1.427 1.3609 1.4269 1.3608 1.427 1.4545 1.4986 1.3702 1.3947 1.3949 1.3732 1.3734 1.4728 1.3855 1.3859 1.3948 1.0874 1.3949 1.086 1.3949 1.0876 1.3949 1.0861 1.395 1.0866 1.395 1.0866 1.3949 1.0847 1.3949 1.0847 1.3949 1.0869 1.3949 1.087 1.3948 1.0866 1.395 1.0846 1.0953 1.0953 1.0949 1.0953 1.0949 1.0953 1.0953 1.095 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">20 21 24 6 6 7 5 5 10 5 5 11 1 1 5 8 8 18 6 6 14 7 7 15 6 6 16 7 7 17 10 10 20 11 11 21 12 12 20 13 13 21 9 9 22 9 9 23 2 2 14 3 3 15 18 18 24 19 19 24 4 4 22 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">25 26 27 7 8 8 10 12 12 11 13 13 5 9 9 18 19 19 14 28 28 15 29 29 16 30 30 17 31 31 20 32 32 21 33 33 20 34 34 21 35 35 22 36 36 23 37 37 14 16 16 15 17 17 24 38 38 24 39 39 22 23 23 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">117.0793 117.0802 117.0804 121.0426 121.091 117.8663 120.0436 119.9551 120.0013 118.4415 118.3673 123.1912 121.8804 113.0236 125.096 119.3842 119.2941 121.3217 120.0019 120.9516 119.0465 118.4026 122.1333 119.464 120.0053 120.8938 119.1008 118.4103 122.0689 119.5208 120.0036 119.6684 120.328 120.0054 119.6652 120.3294 119.9938 116.177 123.8292 119.9956 116.1651 123.8392 119.342 121.3867 119.2713 119.3398 121.3294 119.3308 119.9766 120.0291 119.9942 119.9782 120.0269 119.9949 120.0036 119.6625 120.3339 119.9938 116.1742 123.832 119.9762 120.0248 119.999 111.5438 111.5526 107.1689 112.2725 106.9761 106.9734 111.5478 107.1685 111.5445 106.9788 112.266 106.983 111.5509 107.1704 111.5422 106.9747 112.2712 106.9784</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">25 25 20 20 20 26 26 21 21 21 27 27 24 24 24 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 1 1 5 5 8 8 19 19 8 8 18 18 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 9 9 36 36 9 9 37 37 18 18 38 38 19 19 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">20 20 25 25 25 21 21 26 26 26 24 24 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">14 16 40 41 42 15 17 43 44 45 22 23 46 47 48 10 12 10 12 11 13 11 13 1 9 1 9 14 28 14 28 16 30 16 30 15 29 15 29 17 31 17 31 18 19 18 19 22 36 22 36 23 37 23 37 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 16 2 16 3 17 3 17 2 14 2 14 3 15 3 15 24 38 24 38 24 39 24 39 4 23 4 23 4 22 4 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">179.999 0.0021 63.2162 -63.2284 179.9932 179.995 0.016 63.2043 179.9863 -63.2284 -179.9986 0.0141 -63.2267 179.9932 63.2136 89.9891 -90.0139 -89.9062 90.0908 90.0038 -90.0103 -90.0976 89.8883 0.4523 -179.5987 -179.4462 0.5027 179.987 0.0807 -0.01 -179.9163 -179.9876 -0.0715 0.0094 179.9255 179.9901 0.0147 0.0049 -179.9704 -179.9839 -0.009 0.0013 179.9762 -90.0466 89.9329 90.0005 -90.02 179.9872 0.0138 0.0082 -179.9653 -179.9776 -0.0239 0.0015 179.9552 0.0006 -179.9719 179.9088 -0.0638 -0.0064 -179.9831 179.9697 -0.007 0.0005 179.9733 -179.9171 0.0556 -0.0061 179.9743 -179.9817 -0.0013 -179.9876 0.0092 -0.0152 179.9816 -179.9773 0.0017 -0.0007 179.9783 179.987 -0.0098 0.0165 -179.9804 179.9836 0.0046 0.0048 -179.9742 -0.0133 179.9922 179.9607 -0.0337 -0.0061 -179.9937 -179.9607 0.0517 -179.9785 0.0089 0.0159 -179.9967 179.9882 0.0009 -0.0251 179.9875</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">244</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 21736 NPrTT= 110375 LenC2= 17721 LenP2D= 54119.</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= 320 RedAO= T EigKep= 4.55D-04 NBF= 320</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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 25 out of a maximum of 244</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="138">0.00472 0.00951 0.01195 0.01328 0.01332 0.01384 0.01585 0.01786 0.01918 0.02007 0.02043 0.02114 0.02140 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02162 0.02165 0.02167 0.02179 0.02192 0.02202 0.02207 0.02208 0.02214 0.02225 0.02240 0.02249 0.02274 0.02283 0.02341 0.02398 0.02793 0.04366 0.09642 0.10036 0.10056 0.10696 0.10698 0.10705 0.11544 0.14602 0.15531 0.15803 0.15920 0.15986 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16006 0.16009 0.16024 0.16029 0.16062 0.16099 0.16273 0.17918 0.20384 0.21864 0.21960 0.22096 0.22296 0.22933 0.23001 0.23579 0.24040 0.24142 0.24347 0.24678 0.24949 0.24997 0.25036 0.25142 0.25356 0.27049 0.30530 0.31876 0.33527 0.34119 0.34204 0.34205 0.34209 0.34210 0.34212 0.34248 0.34259 0.34606 0.34674 0.35075 0.35102 0.35144 0.35206 0.35213 0.35221 0.35243 0.35263 0.35443 0.35465 0.35759 0.36323 0.36605 0.37881 0.40640 0.41444 0.41729 0.42091 0.42313 0.42497 0.42813 0.43975 0.44400 0.44863 0.44945 0.46137 0.46441 0.46504 0.46640 0.46897 0.47034 0.47680 0.48090 0.48568 0.48997 0.50432 0.52703 0.54296 0.55799 0.63646</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.72100760D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00117163 0.00000085</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="234">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="234">3.52409 2.65198 2.76791 2.65212 2.76788 2.64836 2.76950 2.82394 2.83650 2.60446 2.69313 2.68095 2.69377 2.68189 2.79251 2.69436 2.68698 2.65222 2.06798 2.65170 2.06846 2.66766 2.07028 2.66893 2.07014 2.68041 2.06771 2.68100 2.06768 2.67774 2.06728 2.67827 2.06766 2.65114 2.06836 2.66287 2.06809 2.68100 2.06761 2.67968 2.06714 2.09313 2.09270 2.07847 2.09286 2.07841 2.09299 2.09252 2.07825 2.09249 2.05103 2.05150 2.05251 2.02909 2.16090 2.09293 2.12553 2.10160 2.05532 2.12268 2.10412 2.05558 2.07213 1.95928 2.25164 2.12870 2.09677 2.05739 2.11661 2.08417 2.08239 2.11706 2.08125 2.08484 2.12503 2.07887 2.07923 2.12371 2.07940 2.08007 2.09416 2.11853 2.07049 2.09429 2.11811 2.07075 2.08240 2.08466 2.11612 2.08345 2.08384 2.11589 2.11554 2.08137 2.08627 2.12105 2.08019 2.08195 2.01344 2.17713 2.09259 2.01330 2.17782 2.09202 2.09427 2.11834 2.07057 2.08568 2.08165 2.11582 2.01436 2.17672 2.09207 1.94423 1.94252 1.83502 1.91180 1.91397 1.91491 1.94309 1.83512 1.94372 1.91464 1.91148 1.91442 1.94275 1.83442 1.94214 1.91460 1.91323 1.91526 3.12069 -0.02688 1.08960 -1.04958 -3.12170 -3.12740 0.00400 1.06205 3.13420 -1.07676 3.13957 0.00723 -1.08313 3.12854 1.05656 2.33937 -0.75999 -0.82704 2.35679 2.34275 -0.75471 -0.77506 2.41067 -0.23145 2.89132 2.88447 -0.27595 -3.11119 0.02414 -0.01076 3.12457 3.12359 -0.02894 0.02257 -3.12997 -3.11714 0.01420 -0.01849 3.11285 3.12361 -0.02047 0.02449 -3.11959 -0.70017 2.41358 2.45926 -0.71018 -3.14148 0.00203 0.02736 -3.11232 -3.14124 0.00074 -0.02638 3.11561 -0.00764 3.13483 3.14021 -0.00050 0.00065 3.13274 -3.13067 0.00142 -0.01571 3.12466 3.13683 -0.00599 -0.01248 3.13191 3.13160 -0.00719 -3.13240 0.01486 0.00834 -3.12759 -3.13930 0.01195 0.01154 -3.12040 -3.13875 -0.00339 0.00409 3.13945 -3.13711 -0.00614 0.00163 3.13260 -0.00958 3.13553 3.13010 -0.00798 0.00756 3.14015 -3.13443 -0.00184 3.14030 -0.01007 -0.00471 3.12811 -3.14017 0.01106 0.01061 -3.12134</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">0.000102 0.000020 0.005297 0.001172</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.316138e-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="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 22 22 23 23 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">8 20 25 21 26 24 27 6 7 8 10 12 11 13 9 18 19 14 28 15 29 16 30 17 31 20 32 21 33 20 34 21 35 22 36 23 37 24 38 24 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8649 1.4034 1.4647 1.4034 1.4647 1.4014 1.4656 1.4944 1.501 1.3782 1.4251 1.4187 1.4255 1.4192 1.4777 1.4258 1.4219 1.4035 1.0943 1.4032 1.0946 1.4117 1.0955 1.4123 1.0955 1.4184 1.0942 1.4187 1.0942 1.417 1.094 1.4173 1.0942 1.4029 1.0945 1.4091 1.0944 1.4187 1.0941 1.418 1.0939 1.1076 1.1074 1.0999 1.1075 1.0998 1.1076 1.1073 1.0998 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">20 21 24 6 6 7 5 5 10 5 5 11 1 1 5 8 8 18 6 6 14 7 7 15 6 6 16 7 7 17 10 10 20 11 11 21 12 12 20 13 13 21 9 9 22 9 9 23 2 2 14 3 3 15 18 18 24 19 19 24 4 4 22 2 2 2 40 40 41 3 3 3 43 43 44 4 4 4 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">25 26 27 7 8 8 10 12 12 11 13 13 5 9 9 18 19 19 14 28 28 15 29 29 16 30 30 17 31 31 20 32 32 21 33 33 20 34 34 21 35 35 22 36 36 23 37 37 14 16 16 15 17 17 24 38 38 24 39 39 22 23 23 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">117.5156 117.5426 117.6001 116.2581 123.8104 119.9163 121.7836 120.4126 117.7614 121.6206 120.5573 117.7759 118.7243 112.2587 129.0096 121.9658 120.1361 117.8797 121.2727 119.4142 119.3121 121.2983 119.2466 119.4524 121.7553 119.1106 119.1312 121.6798 119.1407 119.1793 119.9868 121.3827 118.6306 119.994 121.3585 118.6453 119.3129 119.4424 121.2447 119.3732 119.3953 121.2314 121.2116 119.2535 119.5347 121.5271 119.1859 119.287 115.3618 124.7405 119.8968 115.3538 124.7798 119.8638 119.993 121.3721 118.6347 119.5008 119.2696 121.2276 115.4143 124.7168 119.8668 111.3963 111.298 105.139 109.5383 109.6623 109.7163 111.331 105.1444 111.3669 109.7011 109.5199 109.6884 111.3111 105.1047 111.2762 109.6987 109.6202 109.7363</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">25 25 20 20 20 26 26 21 21 21 27 27 24 24 24 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 1 1 5 5 8 8 19 19 8 8 18 18 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 9 9 36 36 9 9 37 37 18 18 38 38 19 19 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">20 20 25 25 25 21 21 26 26 26 24 24 27 27 27 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 9 9 9 9 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">14 16 40 41 42 15 17 43 44 45 22 23 46 47 48 10 12 10 12 11 13 11 13 1 9 1 9 14 28 14 28 16 30 16 30 15 29 15 29 17 31 17 31 18 19 18 19 22 36 22 36 23 37 23 37 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 16 2 16 3 17 3 17 2 14 2 14 3 15 3 15 24 38 24 38 24 39 24 39 4 23 4 23 4 22 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">178.8024 -1.5403 62.4294 -60.1367 -178.8602 -179.1867 0.2291 60.851 179.5767 -61.6939 179.884 0.4143 -62.0586 179.2523 60.5367 134.0359 -43.5443 -47.3858 135.034 134.2297 -43.2419 -44.4074 138.1209 -13.2611 165.6604 165.2679 -15.8106 -178.258 1.3829 -0.6162 179.0246 178.9685 -1.6583 1.2929 -179.3338 -178.5988 0.8137 -1.0596 178.353 178.9697 -1.1727 1.4031 -178.7394 -40.1167 138.2878 140.9052 -40.6903 180.0067 0.1161 1.5677 -178.3229 -179.9799 0.0427 -1.5112 178.5114 -0.4379 179.6125 179.9209 -0.0287 0.0372 179.4929 -179.3741 0.0815 -0.8999 179.0301 179.727 -0.343 -0.7152 179.4454 179.4273 -0.4121 -179.4732 0.8516 0.4777 -179.1974 -179.8685 0.6848 0.6612 -178.7855 -179.8371 -0.1943 0.2342 179.877 -179.7431 -0.3519 0.0933 179.4845 -0.549 179.6525 179.3413 -0.4572 0.4329 179.9171 -179.5897 -0.1055 179.9259 -0.5767 -0.2701 179.2272 -179.9184 0.634 0.6078</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.8210"
                                 y3="-3.0863"
                                 z3="0.1910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.3727"
                                 y3="-0.4337"
                                 z3="0.4014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.0293"
                                 y3="4.4658"
                                 z3="-0.4109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.5262"
                                 y3="-1.8532"
                                 z3="-0.3399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.7805"
                                 y3="-0.3643"
                                 z3="0.0282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.2316"
                                 y3="-0.3820"
                                 z3="0.1257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0296"
                                 y3="0.9272"
                                 z3="-0.0898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.0561"
                                 y3="-1.5272"
                                 z3="0.0434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4107"
                                 y3="-1.6125"
                                 z3="-0.0580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8482"
                                 y3="-0.3269"
                                 z3="1.3755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2181"
                                 y3="1.4274"
                                 z3="-1.3444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.0066"
                                 y3="-0.4542"
                                 z3="-1.0318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.3777"
                                 y3="1.5529"
                                 z3="1.0630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.2398"
                                 y3="-0.3442"
                                 z3="1.4680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.9173"
                                 y3="2.6295"
                                 z3="-1.4533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.3983"
                                 y3="-0.4715"
                                 z3="-0.9395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.0770"
                                 y3="2.7549"
                                 z3="0.9542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0006"
                                 y3="-1.7219"
                                 z3="-1.3069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.1733"
                                 y3="-1.5821"
                                 z3="1.0988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.0150"
                                 y3="-0.4166"
                                 z3="0.3105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.3468"
                                 y3="3.2933"
                                 z3="-0.3040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.3899"
                                 y3="-1.8029"
                                 z3="-1.4019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.5626"
                                 y3="-1.6633"
                                 z3="1.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.1709"
                                 y3="-1.7737"
                                 z3="-0.2466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.1047"
                                 y3="-0.5088"
                                 z3="-0.8212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.4392"
                                 y3="5.0919"
                                 z3="0.8040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.2646"
                                 y3="-1.8176"
                                 z3="0.8807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.2591"
                                 y3="-0.2717"
                                 z3="2.2878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.1117"
                                 y3="0.9178"
                                 z3="-2.2449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.5410"
                                 y3="-0.4990"
                                 z3="-2.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.1721"
                                 y3="1.1405"
                                 z3="2.0465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.7145"
                                 y3="-0.3015"
                                 z3="2.4445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.1248"
                                 y3="3.0438"
                                 z3="-2.4361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.9394"
                                 y3="-0.5291"
                                 z3="-1.8778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.3814"
                                 y3="3.2173"
                                 z3="1.8870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.4035"
                                 y3="-1.7464"
                                 z3="-2.2148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.7106"
                                 y3="-1.4970"
                                 z3="2.0787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.8580"
                                 y3="-1.8887"
                                 z3="-2.3787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.1086"
                                 y3="-1.6347"
                                 z3="1.9406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.9316"
                                 y3="0.3723"
                                 z3="-1.4484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.9027"
                                 y3="-1.4440"
                                 z3="-1.3543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.1683"
                                 y3="-0.5123"
                                 z3="-0.5614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.5791"
                                 y3="5.3862"
                                 z3="1.4150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.9674"
                                 y3="6.0114"
                                 z3="0.5315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.1483"
                                 y3="4.4680"
                                 z3="1.3587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.0316"
                                 y3="-2.6780"
                                 z3="1.5171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.3253"
                                 y3="-1.8914"
                                 z3="0.6191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.1299"
                                 y3="-0.8652"
                                 z3="1.4046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 21 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">359.69729999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,10,12,11,13,18,19,14,16,15,17,22,23,6,7,9,20,21,24,5,8,1,2,3,4/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:48ClOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s6;s7;s6;s7;s10;s11;s12;s13;s9;s9;s2s14s16;s3s15s17;s18;s19;s4s22s23;s2;s3;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.156454 0.000000 8.094486 9.760048 0.000000 6.487630 12.006179 7.222403 0.000000 2.727165 5.605069 5.605145 6.490515 0.000000 3.050786 4.150589 6.476448 7.909783 1.454480 0.000000 4.100408 6.506016 4.106564 6.217724 1.498582 2.570846 0.000000 1.742886 6.420541 6.361708 5.604932 1.370154 2.459890 2.458155 0.000000 2.685996 7.885552 6.119880 4.132160 2.523250 3.848925 2.919855 1.472773 0.000000 3.623102 3.658193 7.067617 8.683477 2.468198 1.394716 3.415315 3.318288 4.673962 0.000000 4.879618 7.067542 3.658380 6.320386 2.468081 3.381738 1.373163 3.275795 3.509717 4.458432 0.000000 3.633186 3.658567 7.067687 8.674365 2.467226 1.394863 3.414405 3.318559 4.669313 2.415862 3.746575 0.000000 4.870261 7.067687 3.658572 6.330616 2.467366 3.380949 1.373442 3.273344 3.513330 3.746697 2.415946 4.457592 0.000000 4.564870 2.386401 8.122067 10.045912 3.747023 2.415795 4.665724 4.575185 5.988774 1.394778 5.560668 2.789603 5.008425 0.000000 6.196433 8.122020 2.386449 6.525045 3.747026 4.634430 2.377725 4.523911 4.492757 5.560701 1.394914 5.008379 2.789624 6.631181 0.000000 4.572995 2.386985 8.122216 10.038143 3.746520 2.416040 4.665179 4.575510 5.985266 2.789793 5.008085 1.394865 5.560430 2.416068 6.175419 0.000000 6.189063 8.122240 2.386955 6.534880 3.746624 4.633939 2.378022 4.522151 4.495563 5.008211 2.789897 5.560423 1.394870 6.175498 2.416047 6.631340 0.000000 3.473718 8.642332 6.252301 3.658167 3.370473 4.664675 3.552573 2.468042 1.385533 5.714207 3.618951 5.172504 4.355978 6.967117 4.486608 6.530268 5.099740 0.000000 3.471678 8.650971 6.235144 3.658591 3.369593 4.668009 3.544309 2.467206 1.385882 5.183392 4.341558 5.713403 3.612989 6.541908 5.082158 6.969507 4.475752 2.415939 0.000000 4.973049 1.360847 8.601187 10.658505 4.244222 2.789743 5.178827 5.088759 6.546418 2.416049 5.790023 2.415958 5.790199 1.394985 6.897963 1.394931 6.898205 7.316996 7.324716 0.000000 6.756011 8.601093 1.360878 6.629867 4.244267 5.147564 2.745685 5.032498 4.912380 5.790043 2.416191 5.790124 2.415954 6.897934 1.394988 6.898098 1.394896 5.156112 5.140085 7.390093 0.000000 4.681466 10.021724 6.490756 2.386242 4.637563 5.996147 4.568154 3.746975 2.399907 6.986159 4.527522 6.547609 5.139112 8.281090 5.075683 7.914701 5.627988 1.394898 2.789690 8.688871 5.599187 0.000000 4.679924 10.029213 6.474452 2.386962 4.637015 5.998810 4.561882 3.746475 2.400185 6.559147 5.123731 6.982864 4.526701 7.926718 5.609240 8.280889 5.069632 2.789816 1.394903 8.695418 5.584645 2.416027 0.000000 5.180104 10.648146 6.598849 1.360832 5.155413 6.562579 4.996363 4.244101 2.771328 7.347939 5.203541 7.339900 5.212455 8.701908 5.606265 8.695230 5.614477 2.416014 2.416033 9.302303 5.801149 1.394823 1.394979 0.000000 6.866800 1.426960 10.408888 12.711361 6.382622 4.965864 7.256313 7.174081 8.620479 4.793367 7.592497 4.103871 7.986684 3.670856 8.637185 2.709241 8.985766 9.198587 9.535180 2.378254 9.281773 10.590021 10.883710 11.360867 0.000000 8.825397 10.408839 1.426885 7.685863 6.382668 7.227727 4.923269 7.114599 6.837385 7.592536 4.793482 7.986622 4.103826 8.637194 3.670831 8.985690 2.709191 7.146757 6.685797 9.281822 2.378227 7.301239 6.850892 7.158143 11.184594 0.000000 7.231253 12.721881 7.686814 1.427013 7.243775 8.649647 6.934894 6.382527 4.948087 9.247169 7.213963 9.564082 6.785948 10.623476 7.336067 10.900576 6.915515 4.793375 4.103872 11.380567 7.190937 3.670746 2.709205 2.378300 13.540591 7.898149 0.000000 3.792977 4.528405 6.936661 8.367607 2.701967 2.165086 3.472897 3.386269 4.557187 1.087372 4.713421 3.407610 3.432494 2.144878 5.701080 3.877056 4.697697 5.759340 4.772530 3.394952 5.694661 6.918790 6.121858 7.072771 5.762112 7.283124 8.776286 0.000000 4.740204 6.930337 4.531638 6.564555 2.694078 3.435579 2.156684 3.349244 3.674595 4.705848 1.085984 3.425557 3.403684 5.693811 2.148346 4.691392 3.875846 3.508514 4.759312 5.687974 3.396662 4.513763 5.542315 5.438569 7.277648 5.764199 7.609796 5.154765 0.000000 3.809622 4.529779 6.935838 8.349562 2.699418 2.164821 3.470240 3.385791 4.547590 3.407443 3.430978 1.087620 4.711177 3.877128 4.696956 2.145746 5.699668 4.756173 5.751990 3.395493 5.693821 6.103280 6.907636 7.056706 4.716939 7.999999 9.362417 4.316716 2.821750 0.000000 4.721755 6.929565 4.532728 6.582061 2.691729 3.432966 2.156376 3.343816 3.679954 3.424283 3.403326 4.703523 1.086102 4.690827 3.875699 5.692389 2.149012 4.773053 3.509343 5.687202 3.396957 5.559614 4.521482 5.453556 7.993479 4.721982 6.872263 2.821926 4.306536 5.151126 0.000000 5.290814 2.634646 8.738381 10.725325 4.617229 3.398250 5.466321 5.382222 6.745317 2.150926 6.455649 3.876197 5.592660 1.086607 7.449884 3.402990 6.715955 7.821963 7.133907 2.158125 7.564139 9.095620 8.511182 9.399985 4.052262 9.107987 11.193063 2.460576 6.683033 4.963734 5.110443 0.000000 6.947368 8.738245 2.634699 6.909919 4.617152 5.437311 3.364188 5.332587 5.236242 6.455590 2.150968 5.592542 3.876163 7.449797 1.086553 6.715786 3.402923 4.975341 5.915558 7.564081 2.158097 5.448922 6.319277 6.105812 9.107883 4.052235 7.813573 6.690183 2.466853 5.115461 4.962247 8.313165 0.000000 5.270714 2.694105 8.698483 10.660542 4.577821 3.371621 5.424379 5.341707 6.693967 3.872720 5.541860 2.111171 6.422973 3.423157 6.667675 1.084672 7.416330 7.064864 7.781996 2.192494 7.523556 8.439567 9.048459 9.338491 2.409427 9.655642 11.610304 4.960089 5.053214 2.402436 6.656961 4.334127 7.060583 0.000000 6.889293 8.698441 2.694229 6.917255 4.577861 5.395452 3.338146 5.289192 5.206808 5.541886 3.872848 6.422916 2.111070 6.667663 3.423230 7.416285 1.084707 5.914398 4.927738 7.523597 2.192591 6.328771 5.418280 6.102757 9.655675 2.409555 7.085796 5.058360 4.958795 6.664200 2.408515 7.060648 4.334183 8.256013 0.000000 3.540001 8.308849 6.499008 4.530266 3.422149 4.533595 3.703719 2.697767 2.160964 5.743012 3.497967 4.745340 4.762522 6.883024 4.468196 6.075578 5.514605 1.086927 3.405808 7.024432 5.390079 2.147041 3.876680 3.396036 8.709951 7.546401 5.763461 5.988555 3.065077 4.141923 5.292373 7.824752 4.803401 6.467439 6.439221 0.000000 3.535291 8.323682 6.469518 4.531590 3.419523 4.538543 3.688826 2.695290 2.160733 4.758811 4.743130 5.745835 3.479965 6.091729 5.489294 6.890562 4.443490 3.405432 1.086985 7.037577 5.362517 3.876622 2.147732 3.396566 9.332496 6.750505 4.719842 4.159760 5.276889 5.984968 3.053592 6.545605 6.430042 7.798283 4.729667 4.311688 0.000000 5.470891 10.701084 6.898989 2.634551 5.443588 6.754657 5.318063 4.617080 3.383964 7.842599 5.031418 7.141055 5.983510 9.097084 5.469754 8.499779 6.356509 2.150933 3.876238 9.387705 6.120754 1.086562 3.402947 2.158004 11.158437 7.802009 4.052218 7.861922 4.863421 6.558330 6.507250 9.963444 5.639436 8.915922 7.099365 2.464078 4.963181 0.000000 5.428554 10.661575 6.860695 2.694070 5.401341 6.712768 5.273571 4.577734 3.357612 7.101179 5.941689 7.800949 4.985037 8.460764 6.315564 9.056233 5.425143 3.872664 2.111109 9.347784 6.078730 3.423029 1.084592 2.192498 11.603158 7.023240 2.409393 6.521190 6.468740 7.819430 4.817570 8.937473 7.067314 9.882754 5.566183 4.959576 2.405917 4.334013 0.000000 7.210338 2.093744 9.906103 12.703480 6.368592 5.013657 7.056296 7.287391 8.687152 5.013726 7.227881 4.032652 7.818364 4.032933 8.167019 2.718195 8.694075 9.175505 9.654383 2.718354 8.852898 10.548318 10.967483 11.371682 1.095299 10.731254 13.577926 6.017157 6.887889 4.511773 7.954056 4.530365 8.545060 2.228400 9.398132 8.634243 9.519577 11.063139 11.721748 0.000000 6.486307 2.093822 10.751575 12.476939 6.368547 5.013723 7.379773 6.988306 8.415545 5.013850 7.677944 4.032779 8.235835 4.033110 8.817914 2.718425 9.307822 8.907762 9.402688 2.718551 9.570757 10.298965 10.729944 11.133747 1.095262 11.603764 13.360860 6.016826 7.244926 4.511348 8.264253 4.530387 9.260205 2.228372 10.042911 8.356127 9.272391 10.818494 11.495280 1.818966 0.000000 7.821406 2.038956 11.348796 13.761773 7.412767 5.977750 8.278466 8.197780 9.655107 5.664752 8.643334 5.183416 8.940797 4.424911 9.654767 3.789132 9.922057 10.267689 10.528505 3.273021 10.251145 11.660363 11.890710 12.407501 1.094876 12.074371 14.563381 6.564638 8.353931 5.811700 8.893546 4.583515 10.125318 3.486974 10.540462 9.791634 10.272898 12.240464 12.579430 1.760316 1.760255 0.000000 8.890552 9.906046 2.093735 8.430195 6.368609 7.032486 4.973431 7.235348 7.154012 7.227867 5.013851 7.818296 4.032549 8.167000 4.032929 8.694000 2.718121 7.623089 7.000733 8.852941 2.718300 7.930768 7.334761 7.793748 10.731263 1.095311 8.610117 6.892416 6.018328 7.960326 4.517124 8.545127 4.530364 9.398093 2.228452 8.005015 6.916374 8.515264 7.481154 10.284467 11.236618 11.563316 0.000000 9.860835 11.348732 2.038879 8.316173 7.412801 8.250445 5.934401 8.136970 7.803504 8.643355 5.664866 8.940725 5.183364 9.654761 4.424883 9.921964 3.789074 8.007393 7.655956 10.251182 3.272991 8.061007 7.712227 7.915910 12.074353 1.094866 8.502159 8.359320 6.567649 8.899765 5.816751 10.125407 4.583500 10.540415 3.487086 8.376838 7.768490 8.466051 7.858164 11.563289 12.512318 12.952100 1.760348 0.000000 8.613148 10.751397 2.093717 6.963995 6.368424 7.347524 4.973376 6.923916 6.480646 7.677849 5.013788 8.235614 4.032551 8.817780 4.032963 9.307607 2.718201 6.836483 6.133668 9.570659 2.718436 6.855908 6.155515 6.525452 11.603642 1.095338 7.031968 7.250376 6.018094 8.271173 4.516978 9.260168 4.530276 10.042750 2.228292 7.377872 6.177913 7.408068 6.205137 11.236501 11.972248 12.512218 1.818969 1.760417 0.000000 6.991665 12.654972 8.412459 2.093842 7.346750 8.688388 7.233100 6.368377 4.996894 9.186869 7.670676 9.650453 7.076249 10.533313 7.946628 10.940125 7.374369 5.013787 4.032673 11.340070 7.805138 4.032982 2.718263 2.718566 13.517968 8.589831 1.095254 8.667177 8.051246 9.523868 7.013911 11.044749 8.511373 11.683576 7.517696 6.017829 4.514554 4.530429 2.228398 13.643426 13.306533 14.513703 9.212302 9.266413 7.707388 0.000000 8.244590 13.777064 8.338016 2.039093 8.269534 9.687934 7.908325 7.412769 5.959760 10.320848 8.085917 10.561211 7.767200 11.698974 8.111464 11.911681 7.793693 5.664860 5.183520 12.431946 7.967163 4.424889 3.789197 3.273153 14.567462 8.524942 1.094973 9.862490 8.450034 10.306032 7.899251 12.280743 8.493330 12.590204 7.939542 6.566561 5.814709 4.583556 3.487035 14.582801 14.371168 15.599588 9.306757 9.025143 7.644364 1.760342 0.000000 7.397373 12.550204 6.966385 2.093771 7.063923 8.472529 6.586757 6.368493 4.996849 8.994270 6.911034 9.464703 6.249136 10.382973 6.895775 10.793183 6.232157 5.013710 4.032635 11.207457 6.564334 4.032781 2.718189 2.718366 13.425194 7.033422 1.095300 8.456217 7.446846 9.327560 6.319039 10.908719 7.421744 11.550607 6.280746 6.017925 4.514842 4.530170 2.228246 13.426608 13.333987 14.437043 7.732392 7.619143 6.110243 1.818946 1.760420 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2378390 0.1050958 0.0803122</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="320">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.8288 -166.8560 -146.8921</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.9941 -26.5302 7.4170</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.0301 -15.9970 3.9669 -2.9941 -26.5302 7.4170</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.6003 127.5398 -12.4769 -43.3091 -3.5362 -10.8631 -4.1866 16.6448 41.4393 5.2195</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9797.7284 -4471.6526 -971.8543 111.1449 -927.4063 -130.4554 191.0814 109.2324 -9.4084 -2655.7167 -1979.5849 -930.0874 -26.0946 -115.4576 36.2211</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="0.780849"
                                 y3="-3.325504"
                                 z3="-0.788678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.328365"
                                 y3="-0.553042"
                                 z3="0.60728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.921476"
                                 y3="4.560985"
                                 z3="-0.35796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.774587"
                                 y3="-2.473263"
                                 z3="-0.065592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.640258"
                                 y3="-0.588713"
                                 z3="-0.207399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.123284"
                                 y3="-0.582633"
                                 z3="-0.023759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.033227"
                                 y3="0.752688"
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                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
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                           <bond atomRefs2="a11 a15" order="S"/>
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                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
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                           <bond atomRefs2="a14 a32" order="S"/>
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                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 21 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">359.69729999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,10,12,11,13,18,19,14,16,15,17,22,23,6,7,9,20,21,24,5,8,1,2,3,4/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:48ClOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s6;s7;s6;s7;s10;s11;s12;s13;s9;s9;s2s14s16;s3s15s17;s18;s19;s4s22s23;s2;s3;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.403440 7.357920 4.353747 5.174827 2.853002 5.194741 5.255107 6.365792 2.443811 5.158726 2.442747 7.330714 1.418722 6.316913 1.417280 6.244842 4.819945 7.317354 0.000000 4.483803 10.418006 7.715368 2.383991 4.982125 6.340770 5.243225 3.825533 2.464587 6.897097 4.811423 7.377085 6.412101 8.265889 5.661605 8.679598 7.084895 1.402924 2.818468 9.071661 6.751981 0.000000 5.136120 10.069515 6.358808 2.497690 4.544651 5.948490 4.395382 3.815721 2.470387 6.471424 4.211293 7.041428 5.129256 7.864413 4.785831 8.353530 5.616764 2.826257 1.409128 8.713658 5.457416 2.455046 0.000000 5.331754 10.874547 7.246571 1.401450 5.299438 6.724203 5.292167 4.328617 2.851023 7.268684 4.879744 7.795423 6.235615 8.668498 5.494631 9.126375 6.736977 2.443545 2.442208 9.512721 6.399982 1.418724 1.418024 0.000000 7.425938 1.464716 10.034084 13.273222 6.620485 5.157199 7.235104 7.596518 9.053455 4.894419 8.302407 4.301384 7.053647 3.725951 9.093396 2.890869 7.971947 10.032065 9.674974 2.452367 8.952262 11.390193 11.081764 11.873941 0.000000 9.342235 10.018682 1.464701 9.132490 6.629323 7.236739 5.158782 7.551968 7.576598 8.306617 4.895031 7.046762 4.303559 9.087991 3.726483 7.958848 2.892319 8.585104 6.917569 8.939610 2.452766 8.942744 7.349762 8.371658 10.238317 0.000000 7.704196 12.957805 7.991277 1.465555 7.400757 8.829047 7.113990 6.601521 5.155625 9.340641 6.627773 9.882172 7.758536 10.731174 6.827164 11.219200 7.934653 4.894652 4.299276 11.603805 7.486950 3.726903 2.891115 2.452560 13.969455 8.944333 0.000000 2.872271 4.545438 8.099165 8.095682 2.768034 2.181851 4.037660 2.965223 4.139792 1.094329 5.283138 3.429301 4.407453 2.161295 6.491600 3.920553 5.805328 5.217636 4.626559 3.431797 6.716242 6.420267 5.953388 6.740364 5.851921 8.690218 8.757437 0.000000 4.376265 8.086670 4.547116 5.626713 2.766209 4.029447 2.180537 2.860708 2.819174 5.277241 1.094580 4.394239 3.429172 6.484052 2.162769 5.790992 3.920482 3.346042 3.297585 6.704464 3.433117 4.133059 4.100392 4.459582 8.672017 5.853787 6.406417 5.479587 0.000000 4.726972 4.657732 5.709164 9.052802 2.728573 2.173750 2.778645 3.918407 5.121414 3.429481 3.472616 1.095543 3.100913 3.910644 4.279016 2.167662 3.993995 6.080008 5.714849 3.430745 4.508507 7.305652 7.009886 7.715282 4.955295 6.409410 9.756907 4.338231 3.844447 0.000000 5.357796 5.697097 4.659563 8.092670 2.736523 2.780841 2.174466 3.938122 4.694537 3.476486 3.430380 3.095017 1.095470 4.272796 3.911888 3.983791 2.168730 6.071020 4.459038 4.497202 3.432309 7.003052 5.660252 6.832383 6.412702 4.957759 8.362994 3.861950 4.337634 3.235344 0.000000 4.809264 2.562370 9.606126 10.601627 4.731789 3.463067 5.844263 5.248148 6.567852 2.183223 7.156350 3.909074 5.889775 1.094185 8.260951 3.436262 7.193398 7.583707 7.090555 2.167130 8.283559 8.853284 8.438342 9.240133 4.023788 9.982735 11.254962 2.509122 7.438339 5.004545 5.091479 0.000000 6.828735 9.604001 2.562822 6.421957 4.735662 5.845590 3.463205 5.152687 4.899461 7.157379 2.182704 5.890859 3.910367 8.260186 1.094167 7.192691 3.436520 5.431219 4.739871 8.281872 2.167555 5.756652 5.110022 5.603683 9.984593 4.024237 6.778180 7.444323 2.510891 5.094333 5.005693 9.256133 0.000000 6.083689 2.792672 7.693325 11.330390 4.697593 3.453930 5.047195 5.824330 7.209907 3.920066 5.929824 2.169734 4.988530 3.454092 6.649873 1.093960 5.831737 8.179027 7.831905 2.193795 6.614430 9.492923 9.200629 9.955375 2.591213 8.076794 12.033320 5.014387 6.308915 2.482732 4.643160 4.348724 7.479506 0.000000 7.479204 7.686951 2.793605 8.655310 4.705875 5.052382 3.454181 5.805996 6.158891 5.935571 3.920012 4.990217 2.169995 6.647573 3.454392 5.829288 1.094161 7.415757 5.595855 6.609256 2.194075 8.058264 6.416991 7.618032 8.091497 2.592904 8.642114 6.325875 5.014489 4.652108 2.483489 7.479630 4.349242 6.137359 0.000000 2.787654 8.900337 8.015012 4.546758 4.009997 5.103472 4.725646 2.759214 2.180854 5.644856 4.504670 6.048283 6.079666 6.899198 5.695203 7.238603 7.022749 1.094530 3.432870 7.609319 6.856203 2.163351 3.920703 3.433398 9.819713 9.263638 5.854394 5.320388 3.661973 6.054402 6.564156 7.514975 5.937970 8.026398 8.047865 0.000000 4.331408 8.146550 5.509570 4.655428 2.930339 4.167817 2.785321 2.716684 2.176488 4.653670 3.255714 5.276597 3.263659 5.998119 4.017249 6.509184 4.026671 3.432949 1.094387 6.814794 4.351317 3.912804 2.166125 3.431397 9.160432 6.307970 4.952865 4.239093 3.580733 5.383592 3.589521 6.604614 4.766606 7.384476 4.756242 4.340009 0.000000 5.111568 11.232474 8.558803 2.562786 5.915965 7.230657 6.215114 4.719071 3.462586 7.777864 5.681164 8.222565 7.432199 9.115912 6.488780 9.505917 8.079918 2.182552 3.912377 9.905343 7.656872 1.094134 3.437184 2.167413 12.184461 9.836803 4.025251 7.304112 4.888989 8.121586 8.047349 9.686088 6.453799 10.291987 9.074349 2.512150 5.006659 0.000000 6.075744 10.616148 6.271867 2.791723 5.224632 6.579776 4.887848 4.677993 3.451810 7.064516 4.744531 7.649750 5.358748 8.426088 5.076997 8.937692 5.657773 3.919935 2.165520 9.281138 5.520389 3.454658 1.093882 2.194475 11.631446 7.117528 2.591148 6.531521 4.824775 7.614714 5.854542 8.968627 5.399091 9.775157 6.323685 5.014323 2.479305 4.349466 0.000000 7.832411 2.134479 9.418653 13.306393 6.627066 5.225853 7.019701 7.741667 9.155383 5.142003 8.069315 4.236847 6.657837 4.107816 8.712821 2.883822 7.425176 10.214481 9.657728 2.785765 8.428882 11.534604 11.048246 11.919316 1.107639 9.506452 13.919815 6.140409 8.553453 4.755319 6.017562 4.531082 9.609372 2.384458 7.436585 10.092675 9.065326 12.376192 11.525699 0.000000 7.258981 2.133088 10.072583 13.212954 6.600335 5.192574 7.239859 7.518748 8.983411 5.109260 8.174612 4.217429 7.230593 4.083728 8.993392 2.870845 8.149980 9.849258 9.731434 2.767937 8.990835 11.227377 11.130349 11.817791 1.107411 10.397772 13.997305 6.106499 8.435016 4.741781 6.732560 4.512755 9.808497 2.386106 8.383392 9.538390 9.320934 11.956415 11.757086 1.809329 0.000000 8.259913 2.048559 11.070354 14.231896 7.618417 6.136309 8.279130 8.546779 10.007550 5.716015 9.377857 5.367363 8.063502 4.432700 10.174666 3.963298 8.979248 10.978298 10.624737 3.328679 10.001153 12.341597 12.032868 12.831390 1.099879 11.215970 14.923853 6.593550 9.744945 6.051682 7.362988 4.489719 11.076148 3.685156 9.041837 10.746249 10.094751 13.128240 12.571307 1.804559 1.804971 0.000000 9.391546 9.386445 2.133548 9.898927 6.614063 7.001407 5.206558 7.683120 7.915098 8.055511 5.120047 6.630112 4.222931 8.690002 4.090161 7.392439 2.874216 8.989192 7.380366 8.398205 2.773994 9.494861 7.982790 9.032435 9.491449 1.107496 9.801162 8.554242 6.116297 5.992432 4.742929 9.591303 4.513477 7.402424 2.383417 9.587379 6.710569 10.410188 7.831712 8.695263 9.668205 10.442843 0.000000 10.299363 11.049880 2.048594 9.639434 7.626865 8.278772 6.137809 8.496691 8.431932 9.380883 5.716497 8.052423 5.369494 10.167048 4.433122 8.960810 3.964671 9.351863 7.750791 9.984299 3.329042 9.608274 8.051106 8.996306 11.208805 1.099847 9.377940 9.763384 6.595548 7.354221 6.054080 11.072603 4.490047 9.019990 3.686837 10.036877 7.209971 10.447076 7.768926 10.449128 11.337170 12.184643 1.804846 0.000000 9.319920 10.066931 2.134043 8.889389 6.631823 7.259836 5.215386 7.509083 7.468854 8.196765 5.132843 7.238694 4.235573 9.002448 4.102687 8.148945 2.883290 8.550004 6.645297 8.990069 2.780535 8.855652 7.025052 8.155010 10.407264 1.107562 8.574515 8.473879 6.134259 6.744544 4.759103 9.821080 4.531452 8.378825 2.390252 9.314596 5.936515 9.798004 6.662818 9.692356 10.664060 11.353744 1.809131 1.804759 0.000000 7.656860 12.757566 8.312646 2.133908 7.399320 8.754994 7.204260 6.605968 5.218702 9.117254 6.930181 9.893783 7.746397 10.479453 7.207886 11.177040 7.998842 5.131254 4.233976 11.441283 7.736726 4.099522 2.885599 2.782569 13.841131 9.152150 1.107311 8.445111 6.808703 9.878691 8.222670 10.916195 7.310963 12.046806 8.630563 6.127899 4.754182 4.521796 2.388920 13.804914 13.946301 14.754267 9.974906 9.654506 8.667132 0.000000 8.616140 14.019365 8.838121 2.048738 8.441290 9.878876 8.155361 7.599039 6.134063 10.393990 7.591572 10.921618 8.821181 11.786901 7.734698 12.267765 8.950120 5.715210 5.365043 12.663140 8.424907 4.432415 3.963110 3.327733 15.028584 9.797025 1.099763 9.798426 7.309733 10.770160 9.449375 12.301827 7.581954 13.072019 9.653566 6.595441 6.049080 4.489832 3.685115 14.989989 15.031962 15.985857 10.696168 10.151330 9.445956 1.804600 0.000000 7.899858 12.810768 7.075845 2.133464 7.204707 8.651595 6.701052 6.583114 5.196329 9.280260 6.123392 9.604863 7.237290 10.664830 6.122860 10.961473 7.240962 5.119971 4.215057 11.442935 6.698882 4.093114 2.869613 2.771279 13.750321 7.999376 1.107296 8.794550 6.014547 9.393099 7.912708 11.258873 6.021216 11.717473 7.911968 6.122375 4.737584 4.523684 2.382248 13.617481 13.786792 14.731644 8.902155 8.372628 7.641958 1.809880 1.805003 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2109913 0.1042549 0.0742026</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= 297 297 297 298 299 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 21736 NPrTT= 110375 LenC2= 17487 LenP2D= 52992.</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= 320 RedAO= T EigKep= 5.70D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 301 301 302 302 302 MxSgAt= 48 MxSgA2= 48.</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">-1572.71019895663</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.81033413185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100135175217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.99638650327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186052371419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.35964764067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.636738862595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.06355705927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.703909418598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13043428808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066877228813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13245835045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002024062366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13262760064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169250187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13265465089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027050256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13264597118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008679709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13264619193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13264666102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000469083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13264692590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000264884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13264698527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13264698939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13264698958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13264698960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.13264698955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</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">-1573.13264699</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.568302343301e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.651401150940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.028256547159e+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">Keep J ints in memory in canonical form, NReq=1335820006.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      331606 IEndB=      331606 NGot=  2818572288 MDV=  1499290203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1499290203 LenY=  1499187362</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  51360 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.38453474e-01 7.93093459e-01 5.32520311e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022162768 -0.038327746 0.003674975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023986659 0.000979880 0.027067022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011341417 0.021019991 -0.027272924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022874251 -0.002959594 -0.027028671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029397976 -0.021668432 -0.000649964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003094311 0.004319338 -0.003399958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030885463 -0.048261759 0.007551910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005349613 0.040700045 -0.003022595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029092081 0.005197842 0.005227219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007731515 0.001524903 0.008571521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008907186 0.019164065 -0.020458845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003130706 0.000985942 -0.004153875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008248324 0.015931809 0.013273505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002516059 0.000898050 0.016941864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001307526 0.004221823 -0.020095954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011482337 -0.000738083 -0.018152807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004067437 -0.007716687 0.021248400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013096899 -0.002565764 -0.014103313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009437121 -0.001071455 0.008541221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007274281 -0.000469127 -0.012707719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003294637 -0.006393161 0.012736037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002420462 -0.001433413 -0.018446669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011101383 0.001753855 0.019567849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006472618 0.001116689 0.012663536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019278154 -0.000502056 -0.004254722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009771751 0.016555572 0.003874878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019512258 -0.000802944 0.004394643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004009879 -0.000145135 0.003431070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002225201 -0.003849898 -0.003131617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004093182 -0.000482091 -0.003628772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002117230 -0.004043243 0.003658762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005266285 -0.000049334 0.003619437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002918557 0.004797941 -0.003619079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006823821 -0.000327044 -0.001844828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003780475 0.006121279 0.001643449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004240450 -0.000158463 -0.002978261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004396595 0.000346534 0.003408212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005294499 -0.000365959 -0.003553072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006919168 -0.000173449 0.001812911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003940625 0.003632798 -0.007645032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004002044 -0.004281766 -0.007263747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003933704 0.000202050 0.005305115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005161544 -0.001441482 0.007675365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001805716 0.003415923 -0.005361844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001671337 -0.005452880 0.007395218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004136133 -0.003265645 0.007655968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003777574 -0.000543699 -0.005305406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003708328 0.004603979 0.007139584</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048261759</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011995529</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">-1573.18136483680</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18140312760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038290801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18146311434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059986744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18145652117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006593174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18146462457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008103398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18146458349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18146473388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18146474106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18146474119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18146474117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18146474113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-1573.18146474</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.566290705012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.538000588315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.972783657566e+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">Keep J ints in memory in canonical form, NReq=1335820006.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      331606 IEndB=      331606 NGot=  2818572288 MDV=  1499290203</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1499290203 LenY=  1499187362</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  51360 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="320">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                     <array dataType="xsd:string" dictRef="x:label" size="320">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="320">-100.683483 -18.795553 -18.795540 -18.791719 -9.966680 -9.966420 -9.962469 -9.954923 -9.954207 -9.952903 -9.950502 -9.920073 -9.917396 -9.914324 -9.909487 -9.909466 -9.908667 -9.907786 -9.907644 -9.906166 -9.905550 -9.904224 -9.903914 -9.903046 -9.902824 -9.902238 -9.898661 -9.162491 -6.987887 -6.975089 -6.974183 -0.970823 -0.970688 -0.966870 -0.799221 -0.779496 -0.772597 -0.759383 -0.717952 -0.694411 -0.684090 -0.679937 -0.678682 -0.675428 -0.659045 -0.641679 -0.629607 -0.613932 -0.560311 -0.554758 -0.551830 -0.549549 -0.532000 -0.524241 -0.493850 -0.483232 -0.479347 -0.471378 -0.446333 -0.439561 -0.431107 -0.424750 -0.416356 -0.415666 -0.414750 -0.411888 -0.400555 -0.399365 -0.395575 -0.386574 -0.378477 -0.376133 -0.374898 -0.372879 -0.367181 -0.364134 -0.349628 -0.344979 -0.337893 -0.337394 -0.332357 -0.316784 -0.314175 -0.309817 -0.306010 -0.299397 -0.284694 -0.280851 -0.279940 -0.277787 -0.275953 -0.270320 -0.250745 -0.231473 -0.226185 -0.225134 -0.220226 -0.201812 -0.194978 -0.166380 -0.073492 -0.045226 -0.035927 -0.031240 -0.028905 -0.024852 0.006016 0.027155 0.041085 0.042121 0.044912 0.086801 0.088236 0.089455 0.093562 0.095260 0.098207 0.102656 0.108242 0.119201 0.138563 0.140484 0.143162 0.145879 0.149400 0.153834 0.155107 0.157711 0.160655 0.163864 0.164762 0.166358 0.168456 0.170530 0.175787 0.182816 0.187214 0.192768 0.196059 0.198557 0.205473 0.208668 0.214627 0.218373 0.227702 0.228534 0.230072 0.231853 0.247495 0.251078 0.268490 0.276038 0.278452 0.284075 0.284673 0.287121 0.289904 0.295186 0.295651 0.299052 0.301675 0.309464 0.311771 0.317730 0.323833 0.329384 0.336743 0.339126 0.343800 0.347051 0.353587 0.358351 0.363361 0.367215 0.369515 0.377007 0.378711 0.384883 0.389513 0.392095 0.396999 0.399171 0.400091 0.408439 0.410878 0.413909 0.415068 0.425099 0.429066 0.431943 0.435146 0.438631 0.446137 0.447088 0.451868 0.460987 0.463571 0.465971 0.479120 0.486783 0.493506 0.502859 0.508601 0.518860 0.533133 0.548007 0.555614 0.571228 0.573703 0.582770 0.591039 0.603305 0.613752 0.618230 0.620986 0.629670 0.635027 0.645670 0.648693 0.654529 0.664552 0.676207 0.686390 0.696468 0.718495 0.729176 0.736565 0.744764 0.754993 0.776564 0.779609 0.781304 0.786407 0.789005 0.799876 0.812679 0.835969 0.856998 0.861351 0.865893 0.880464 0.890761 0.895121 0.911945 0.916681 0.925378 0.937295 0.949400 0.977219 0.980087 0.989393 1.000621 1.013584 1.022014 1.023632 1.036581 1.041349 1.048708 1.049064 1.054131 1.063331 1.073382 1.076129 1.079078 1.095227 1.102415 1.108765 1.130757 1.146084 1.161485 1.162946 1.188173 1.195898 1.202599 1.224244 1.236562 1.274428 1.275278 1.304880 1.309172 1.375707 1.407479 1.426624 1.487064 1.501981 1.504856 1.784180 1.788701 1.799834 5.918903 5.942815 5.989141 8.847552 22.254908 22.388596 22.408997 22.504057 22.509790 22.510437 22.513100 22.560745 22.574469 22.576898 22.581148 22.590685 22.598984 22.647218 22.672351 22.685624 22.716822 22.723566 22.734897 22.774673 22.783871 22.788251 22.793376 41.556963 41.557551 41.560907 217.748930</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="320">137.016865 29.116463 29.116440 29.116481 15.956976 15.957000 15.957035 15.955629 15.958334 15.958311 15.958337 15.954008 15.954076 15.953954 15.953902 15.954109 15.954449 15.954301 15.954131 15.954512 15.954142 15.954284 15.954323 15.954338 15.954263 15.954389 15.954295 21.398124 20.479690 20.496549 20.497464 2.542558 2.541078 2.541166 1.675889 1.559853 1.558406 2.041893 1.991818 1.782949 1.680228 1.623938 1.663073 1.662688 1.725899 1.663846 1.697649 1.786456 1.700157 1.469998 1.490028 1.499309 1.626775 1.614654 1.241275 1.294617 1.374254 1.759833 1.525771 1.489680 1.347914 1.443656 1.433356 1.167437 1.165311 1.160213 1.281380 1.235527 1.248336 1.465262 1.279490 1.264028 1.276139 1.265792 1.370438 1.584990 1.432441 1.491467 1.189776 1.128400 1.201735 1.490031 1.528180 1.543052 1.706229 1.683398 1.704395 1.997417 1.738436 1.918794 1.712305 1.875285 2.198102 1.145638 1.580016 1.310029 1.421058 1.742615 1.703764 1.680609 1.686591 1.351231 1.434385 1.625606 1.477331 1.853653 2.320904 1.773217 1.892431 1.900465 1.892363 1.202099 1.202184 1.178418 1.258622 1.274649 1.722776 1.384181 1.638192 1.784805 1.153379 1.244173 1.299859 1.417957 1.294750 1.378757 1.337477 1.545131 1.590213 1.475453 1.202407 1.187365 1.190692 1.493933 1.550483 1.438505 1.849594 1.582330 1.278354 1.593295 1.597177 0.967822 0.917523 1.511579 1.320815 1.434269 1.184050 1.141977 1.333360 1.423422 1.824751 1.506341 1.580924 1.472210 1.688579 1.705129 1.829254 1.834897 1.936521 1.476715 1.832621 1.466811 1.423811 1.450486 1.660670 1.599245 1.720870 1.471075 1.681965 1.739300 1.550051 1.920701 1.565095 1.421680 1.575643 1.828164 1.657593 1.906284 1.849154 1.897877 1.756196 1.879898 1.653121 1.629698 1.817715 2.066455 1.925403 2.115953 2.119185 1.692114 2.001454 1.903578 1.964104 2.178843 2.047522 1.984293 1.790039 1.917546 2.093420 1.934970 1.885829 2.010287 1.991514 2.146505 2.222452 2.379555 2.470203 1.881072 2.365664 2.429139 2.127630 2.120463 2.861310 2.695276 2.135226 2.943347 2.460258 2.783559 2.538465 2.428102 2.217542 2.635166 2.208874 2.331979 2.518793 2.421353 2.411723 2.535685 2.849962 2.545179 2.652419 2.516909 2.714828 2.636512 2.374470 2.426792 2.670806 2.646099 2.722892 2.793296 2.789268 2.802978 2.794752 2.824614 2.735966 2.770482 2.754660 2.782180 2.875321 2.890486 2.928328 2.944532 2.899714 2.897251 2.816329 3.046846 2.535946 2.542956 2.544801 3.051187 2.814311 2.802060 2.772877 2.861211 2.860655 2.907459 3.019766 3.066470 3.011084 2.761809 2.826085 2.667980 2.752909 2.862205 2.851778 2.779903 2.704408 3.364573 2.995032 2.865438 2.793597 2.875501 2.853790 2.981287 3.005924 2.979253 5.382894 5.380185 5.360882 16.518079 16.580657 16.510424 34.862878 57.409641 57.406340 57.405909 57.405870 57.392360 57.391884 57.391981 57.406062 57.408542 57.404195 57.408354 57.405339 57.399818 57.402256 57.397588 57.395766 57.397806 57.400351 57.400805 57.397246 57.382321 57.384774 57.381457 105.841508 105.841374 105.841310 561.942024</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.566290705012D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25921.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T03:45:40.000+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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">0.005671 -0.237994 -0.237483 -0.236637 0.146700 0.333915 0.409795 -0.493734 0.509014 -0.348425 -0.375445 -0.393414 -0.422252 -0.364879 -0.376613 -0.384693 -0.402666 -0.344296 -0.380844 0.340948 0.341448 -0.364658 -0.390768 0.342927 -0.565878 -0.564940 -0.565442 0.235076 0.240620 0.231922 0.236827 0.249257 0.252099 0.247794 0.248528 0.246238 0.241105 0.252776 0.249337 0.222754 0.223809 0.249599 0.223213 0.250232 0.222048 0.223988 0.250628 0.222790</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-9.96642 -9.96247 -9.95492 -9.95421 -9.95290 -9.95050 -9.92007 -9.91740 -9.91432 -9.90949 -9.90947 -9.90867 -9.90779 -9.90764 -9.90617 -9.90555 -9.90422 -9.90391 -9.90305 -9.90282 -9.90224 -9.89866 -9.16249 -6.98789 -6.97509 -6.97418 -0.97082 -0.97069 -0.96687 -0.79922 -0.77950 -0.77260 -0.75938 -0.71795 -0.69441 -0.68409 -0.67994 -0.67868 -0.67543 -0.65904 -0.64168 -0.62961 -0.61393 -0.56031 -0.55476 -0.55183 -0.54955 -0.53200 -0.52424 -0.49385 -0.48323 -0.47935 -0.47138 -0.44633 -0.43956 -0.43111 -0.42475 -0.41636 -0.41567 -0.41475 -0.41189 -0.40055 -0.39936 -0.39557 -0.38657 -0.37848 -0.37613 -0.37490 -0.37288 -0.36718 -0.36413 -0.34963 -0.34498 -0.33789 -0.33739 -0.33236 -0.31678 -0.31417 -0.30982 -0.30601 -0.29940 -0.28469 -0.28085 -0.27994 -0.27779 -0.27595 -0.27032 -0.25075 -0.23147 -0.22619 -0.22513 -0.22023 -0.20181 -0.19498 -0.16638</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.07349 -0.04523 -0.03593 -0.03124 -0.02890 -0.02485 0.00602 0.02715 0.04108 0.04212 0.04491 0.08680 0.08824 0.08946 0.09356 0.09526 0.09821 0.10266 0.10824 0.11920 0.13856 0.14048 0.14316 0.14588 0.14940 0.15383 0.15511 0.15771 0.16066 0.16386 0.16476 0.16636 0.16846 0.17053 0.17579 0.18282 0.18721 0.19277 0.19606 0.19856 0.20547 0.20867 0.21463 0.21837 0.22770 0.22853 0.23007 0.23185 0.24749 0.25108 0.26849 0.27604 0.27845 0.28407 0.28467 0.28712 0.28990 0.29519 0.29565 0.29905 0.30167 0.30946 0.31177 0.31773 0.32383 0.32938 0.33674 0.33913 0.34380 0.34705 0.35359 0.35835 0.36336 0.36721 0.36952 0.37701 0.37871 0.38488 0.38951 0.39209 0.39700 0.39917 0.40009 0.40844 0.41088 0.41391 0.41507 0.42510 0.42907 0.43194 0.43515 0.43863 0.44614 0.44709 0.45187 0.46099 0.46357 0.46597 0.47912 0.48678 0.49351 0.50286 0.50860 0.51886 0.53313 0.54801 0.55561 0.57123 0.57370 0.58277 0.59104 0.60331 0.61375 0.61823 0.62099 0.62967 0.63503 0.64567 0.64869 0.65453 0.66455 0.67621 0.68639 0.69647 0.71849 0.72918 0.73656 0.74476 0.75499 0.77656 0.77961 0.78130 0.78641 0.78900 0.79988 0.81268 0.83597 0.85700 0.86135 0.86589 0.88046 0.89076 0.89512 0.91195 0.91668 0.92538 0.93730 0.94940 0.97722 0.98009 0.98939 1.00062 1.01358 1.02201 1.02363 1.03658 1.04135 1.04871 1.04906 1.05413 1.06333 1.07338 1.07613 1.07908 1.09523 1.10242 1.10877 1.13076 1.14608 1.16149 1.16295 1.18817 1.19590 1.20260 1.22424 1.23656 1.27443 1.27528 1.30488 1.30917 1.37571 1.40748 1.42662 1.48706 1.50198 1.50486 1.78418 1.78870 1.79983 5.91890 5.94282 5.98914 8.84755 22.25491 22.38860 22.40900 22.50406 22.50979 22.51044 22.51310 22.56075 22.57447 22.57690 22.58115 22.59069 22.59898 22.64722 22.67235 22.68562 22.71682 22.72357 22.73490 22.77467 22.78387 22.78825 22.79338 41.55696 41.55755 41.56091 217.74893</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="320">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                        <array dataType="xsd:string"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="320">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="320">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="320">0.74383 1.22402 0.97470 1.01024 1.08593 0.93045 1.79894 1.78771 1.80075 0.22758 0.22877 0.22801 0.87476 0.72851 0.89146 0.87424 0.69614 0.95621 1.13233 0.85936 0.94565 0.90165 0.99025 1.20698 1.23108 0.19541 0.38616 0.41522 1.13233 0.85936 0.94559 0.90186 1.23510 0.99848 1.19474 0.42878 0.19134 0.37651 1.13233 0.85935 0.94588 0.90146 1.00259 1.24672 1.17892 0.20835 0.42759 0.35920 1.17432 0.81383 0.74650 0.38715 0.90274 0.89523 0.80426 -0.08536 -0.21984 0.21735 1.17432 0.81386 0.74488 0.48598 0.88995 0.87023 0.84860 -0.10895 -0.00002 -0.00860 1.17434 0.81383 0.74387 0.50843 0.85621 0.87873 0.86860 0.03615 -0.05816 -0.09336 1.17452 0.81371 0.73125 0.82200 0.87471 0.78422 0.84763 0.10512 0.03839 0.30651 1.17432 0.81389 0.74810 0.42900 0.88170 0.85805 0.87416 -0.21365 0.09209 -0.11788 1.17440 0.81396 0.75356 0.55291 0.92288 0.84986 0.83196 0.07986 0.20107 0.18285 1.17440 0.81393 0.75243 0.56061 0.82444 0.91378 0.86874 0.15217 0.11365 0.19907 1.17439 0.81393 0.75106 0.57581 0.91598 0.85654 0.83413 0.05524 0.19219 0.22094 1.17439 0.81392 0.74968 0.57995 0.84997 0.89391 0.86444 0.20095 0.07470 0.20481 1.17434 0.81409 0.74786 0.55252 0.91932 0.85736 0.85386 0.06089 0.18031 0.20059 1.17434 0.81408 0.74793 0.55243 0.85994 0.89890 0.87134 0.21697 0.05820 0.16397 1.17431 0.81411 0.74440 0.53275 0.92175 0.86670 0.85216 0.06948 0.19674 0.18900 1.17431 0.81411 0.74401 0.53565 0.84951 0.91651 0.87318 0.16242 0.12453 0.16832 1.17440 0.81400 0.75263 0.55209 0.92098 0.82275 0.86404 0.05779 0.19550 0.19900 1.17440 0.81390 0.75222 0.57864 0.91617 0.82176 0.86518 0.08742 0.20264 0.17565 1.17448 0.81401 0.77636 0.33001 0.76000 0.89164 0.87203 -0.04147 0.04152 0.06788 1.17448 0.81400 0.77555 0.33485 0.83816 0.78263 0.90344 0.09564 -0.03732 0.01117 1.17434 0.81409 0.74813 0.55424 0.92206 0.84028 0.86724 0.07016 0.21319 0.15507 1.17431 0.81410 0.74514 0.53035 0.91841 0.84297 0.87924 0.06293 0.21165 0.17824 1.17448 0.81400 0.77662 0.33153 0.75959 0.85888 0.90491 -0.03422 0.09806 0.00307 1.17435 0.81432 0.74833 0.68656 0.86778 0.86452 0.90279 0.17328 0.14184 0.16429 1.17435 0.81432 0.74835 0.68664 0.95916 0.82022 0.85571 0.19970 0.13991 0.13924 1.17435 0.81432 0.74847 0.68769 0.88483 0.91536 0.83496 0.18302 0.16771 0.12768 0.51550 0.22472 0.51531 0.22359 0.51531 0.23367 0.51503 0.22964 0.51172 0.23870 0.51163 0.23716 0.51586 0.24537 0.51568 0.24498 0.51351 0.22737 0.51561 0.22829 0.51141 0.23822 0.51549 0.24374 0.51188 0.26861 0.51158 0.26559 0.51308 0.24184 0.51169 0.26673 0.51302 0.24115 0.51178 0.26780 0.51165 0.26603 0.51296 0.24090 0.51157 0.26490</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.062269 -0.264095 -0.264091 -0.262390 0.363825 0.289751 0.271358 -0.498065 0.460234 -0.363325 -0.373219 -0.390203 -0.406714 -0.361139 -0.358091 -0.361389 -0.362542 -0.353188 -0.387989 0.313534 0.307393 -0.358798 -0.357334 0.313077 -0.538063 -0.537588 -0.538388 0.259776 0.261096 0.251013 0.255327 0.249580 0.251216 0.238775 0.239340 0.259119 0.256105 0.250364 0.240770 0.219510 0.222832 0.245075 0.221583 0.245824 0.220413 0.222324 0.246143 0.223523</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.05634910e-01 1.97156462e+00 8.11807245e-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">-0.5227 5.0112 2.0634</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4446</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.5601 -158.0941 -159.0608</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.7875 -14.5928 4.7724</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.0116 -7.5224 -8.4891 8.7875 -14.5928 4.7724</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.8695 240.8098 28.9659 7.3708 90.0686 28.1988 -16.9372 29.5836 49.5542 -11.8441</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9631.1956 -5151.4418 -784.3701 102.8740 -752.7321 -544.8364 117.3906 -47.1180 -116.9708 -3049.3517 -2069.4868 -1041.8653 -144.3294 -30.8702 -98.4134</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">-1573.1814647</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.2E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.973E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.9042154,-5.5927446,-6.3114708,6.5332543,-10.8493585,3.5481726</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H21Cl1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2056349 1.9715646 0.8118072</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="0.78084851"
                        y3="-3.32550389"
                        z3="-0.78867784">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003974 -0.000042283 -0.000012346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000032313 0.000032795 -0.000008368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005487 0.000038256 0.000010251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020587 -0.000016595 0.000055587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000097090 -0.000026190 -0.000006363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000066070 -0.000020312 0.000007249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000032004 -0.000001556 -0.000033044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021965 0.000040019 -0.000002949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000083 0.000006523 -0.000000563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000041090 -0.000004779 0.000031069</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
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                  <bond atomRefs2="a12 a16" order="S"/>
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                  <bond atomRefs2="a14 a20" order="S"/>
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                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">359.69729999999976</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,10,12,11,13,18,19,14,16,15,17,22,23,6,7,9,20,21,24,5,8,1,2,3,4/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:48ClOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s6;s7;s6;s7;s10;s11;s12;s13;s9;s9;s2s14s16;s3s15s17;s18;s19;s4s22s23;s2;s3;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000011289</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H21ClO3)]</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">
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                        x3="6.32836"
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                        id="a3"
                        x3="-1.92148"
                        y3="4.56099"
                        z3="-0.35796"/>
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                        id="a4"
                        x3="-5.77459"
                        y3="-2.47326"
                        z3="-0.06559"/>
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                        x3="0.64026"
                        y3="-0.58871"
                        z3="-0.2074"/>
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                        x3="2.12328"
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                        z3="-0.02376"/>
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                        z3="-0.21677"/>
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                        id="a10"
                        x3="2.7706"
                        y3="-1.46793"
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                        id="a11"
                        x3="-1.01158"
                        y3="1.09093"
                        z3="-1.19678"/>
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                        id="a12"
                        x3="2.92973"
                        y3="0.3518"
                        z3="-0.72318"/>
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                        id="a13"
                        x3="0.32859"
                        y3="1.74832"
                        z3="0.72765"/>
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                        id="a14"
                        x3="4.16052"
                        y3="-1.42846"
                        z3="1.07702"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.61586"
                        y3="2.35721"
                        z3="-1.2168"/>
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                        id="a16"
                        x3="4.3306"
                        y3="0.39681"
                        z3="-0.55481"/>
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                        id="a17"
                        x3="-0.2743"
                        y3="3.02551"
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                        id="a18"
                        x3="-2.28337"
                        y3="-2.75502"
                        z3="-1.2028"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.30456"
                        y3="-1.27032"
                        z3="0.73263"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.94978"
                        y3="-0.50095"
                        z3="0.34992"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.25546"
                        y3="3.33042"
                        z3="-0.24945"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.67329"
                        y3="-2.91605"
                        z3="-1.10092"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.70056"
                        y3="-1.42354"
                        z3="0.84817"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.39178"
                        y3="-2.24576"
                        z3="-0.07756"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.19113"
                        y3="0.36635"
                        z3="-0.13821"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.57257"
                        y3="5.60725"
                        z3="0.60586"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.56351"
                        y3="-1.80601"
                        z3="0.97374"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.17247"
                        y3="-2.1888"
                        z3="1.45214"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.28873"
                        y3="0.3503"
                        z3="-1.95358"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.45361"
                        y3="1.05028"
                        z3="-1.42007"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.0934"
                        y3="1.51925"
                        z3="1.47775"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.65861"
                        y3="-2.10307"
                        z3="1.77991"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.36092"
                        y3="2.62067"
                        z3="-1.97355"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.91773"
                        y3="1.12243"
                        z3="-1.12532"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.02662"
                        y3="3.76194"
                        z3="1.47798"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.73505"
                        y3="-3.28421"
                        z3="-1.98849"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.77369"
                        y3="-0.64034"
                        z3="1.45304"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.22511"
                        y3="-3.55549"
                        z3="-1.79643"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.22966"
                        y3="-0.91149"
                        z3="1.65714"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.94773"
                        y3="1.42276"
                        z3="0.0890"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.11371"
                        y3="0.19491"
                        z3="-1.22953"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.21266"
                        y3="0.14066"
                        z3="0.20131"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.50284"
                        y3="5.88389"
                        z3="0.53052"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.19861"
                        y3="6.46945"
                        z3="0.3332"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.80142"
                        y3="5.29307"
                        z3="1.64298"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.25561"
                        y3="-2.13404"
                        z3="1.98553"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.60293"
                        y3="-2.11184"
                        z3="0.7852"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.47821"
                        y3="-0.70461"
                        z3="0.89796"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
               </bondArray>
               <formula concise="C 23 H 21 Cl 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">359.69729999999976</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/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,10,12,11,13,18,19,14,16,15,17,22,23,6,7,9,20,21,24,5,8,1,2,3,4/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:48ClOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s6;s7;s6;s7;s10;s11;s12;s13;s9;s9;s2s14s16;s3s15s17;s18;s19;s4s22s23;s2;s3;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/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-11302.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=000011289-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000011289</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000253 0.000057 0.082583 0.019292</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.311126e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2425.7447875836</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">320</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="0.780849"
                                 y3="-3.325504"
                                 z3="-0.788678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.328365"
                                 y3="-0.553042"
                                 z3="0.60728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.921476"
                                 y3="4.560985"
                                 z3="-0.35796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.774587"
                                 y3="-2.473263"
                                 z3="-0.065592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.640258"
                                 y3="-0.588713"
                                 z3="-0.207399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.123284"
                                 y3="-0.582633"
                                 z3="-0.023759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.033227"
                                 y3="0.752688"
                                 z3="-0.216768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.105057"
                                 y3="-1.733355"
                                 z3="-0.391231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.568673"
                                 y3="-1.915112"
                                 z3="-0.299107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.770599"
                                 y3="-1.467928"
                                 z3="0.886337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.011578"
                                 y3="1.090931"
                                 z3="-1.196779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.929731"
                                 y3="0.351797"
                                 z3="-0.72318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.328594"
                                 y3="1.748315"
                                 z3="0.727652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.160521"
                                 y3="-1.428464"
                                 z3="1.07702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.615855"
                                 y3="2.357214"
                                 z3="-1.216798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.330596"
                                 y3="0.396806"
                                 z3="-0.55481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.274299"
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                           <atom elementType="C"
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                                 x3="-3.700559"
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                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.391778"
                                 y3="-2.245759"
                                 z3="-0.07756">
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                           <atom elementType="C"
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                                 x3="7.191128"
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                           <atom elementType="C"
                                 id="a27"
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                                 id="a47"
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                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 21 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">359.69729999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,10,12,11,13,18,19,14,16,15,17,22,23,6,7,9,20,21,24,5,8,1,2,3,4/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:48ClOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s6;s7;s6;s7;s10;s11;s12;s13;s9;s9;s2s14s16;s3s15s17;s18;s19;s4s22s23;s2;s3;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.406417 5.479587 0.000000 4.726972 4.657732 5.709163 9.052803 2.728574 2.173751 2.778645 3.918407 5.121414 3.429481 3.472617 1.095543 3.100913 3.910644 4.279016 2.167662 3.993995 6.080008 5.714849 3.430746 4.508508 7.305652 7.009886 7.715282 4.955295 6.409410 9.756907 4.338231 3.844447 0.000000 5.357796 5.697098 4.659561 8.092670 2.736523 2.780841 2.174465 3.938122 4.694537 3.476487 3.430380 3.095017 1.095470 4.272796 3.911888 3.983791 2.168730 6.071020 4.459037 4.497202 3.432309 7.003052 5.660251 6.832383 6.412703 4.957758 8.362994 3.861950 4.337634 3.235344 0.000000 4.809263 2.562370 9.606126 10.601627 4.731789 3.463067 5.844263 5.248148 6.567852 2.183223 7.156351 3.909074 5.889775 1.094186 8.260951 3.436262 7.193398 7.583707 7.090555 2.167130 8.283560 8.853284 8.438341 9.240133 4.023788 9.982735 11.254961 2.509122 7.438339 5.004545 5.091480 0.000000 6.828735 9.604001 2.562822 6.421957 4.735662 5.845590 3.463205 5.152686 4.899461 7.157379 2.182704 5.890859 3.910367 8.260185 1.094167 7.192691 3.436519 5.431218 4.739870 8.281872 2.167555 5.756652 5.110022 5.603682 9.984593 4.024237 6.778179 7.444323 2.510890 5.094333 5.005692 9.256132 0.000000 6.083689 2.792672 7.693324 11.330390 4.697593 3.453929 5.047194 5.824330 7.209907 3.920067 5.929823 2.169734 4.988529 3.454093 6.649872 1.093960 5.831737 8.179026 7.831905 2.193795 6.614430 9.492922 9.200629 9.955375 2.591214 8.076793 12.033319 5.014386 6.308915 2.482731 4.643160 4.348725 7.479505 0.000000 7.479204 7.686951 2.793604 8.655310 4.705875 5.052382 3.454181 5.805995 6.158891 5.935572 3.920012 4.990216 2.169995 6.647573 3.454391 5.829288 1.094161 7.415756 5.595854 6.609256 2.194075 8.058264 6.416991 7.618032 8.091498 2.592904 8.642114 6.325876 5.014489 4.652108 2.483489 7.479630 4.349241 6.137358 0.000000 2.787654 8.900336 8.015012 4.546759 4.009997 5.103472 4.725646 2.759215 2.180854 5.644856 4.504670 6.048283 6.079666 6.899197 5.695203 7.238603 7.022748 1.094531 3.432871 7.609318 6.856203 2.163351 3.920703 3.433399 9.819713 9.263637 5.854394 5.320388 3.661973 6.054402 6.564156 7.514975 5.937970 8.026398 8.047864 0.000000 4.331408 8.146550 5.509569 4.655428 2.930339 4.167817 2.785321 2.716684 2.176489 4.653670 3.255713 5.276597 3.263660 5.998119 4.017249 6.509185 4.026670 3.432949 1.094386 6.814794 4.351317 3.912804 2.166124 3.431396 9.160432 6.307970 4.952865 4.239093 3.580734 5.383593 3.589520 6.604615 4.766605 7.384476 4.756241 4.340009 0.000000 5.111568 11.232473 8.558802 2.562786 5.915964 7.230657 6.215114 4.719071 3.462585 7.777863 5.681164 8.222565 7.432199 9.115911 6.488780 9.505916 8.079916 2.182552 3.912377 9.905342 7.656872 1.094134 3.437184 2.167413 12.184461 9.836802 4.025250 7.304112 4.888989 8.121586 8.047348 9.686087 6.453798 10.291986 9.074348 2.512150 5.006658 0.000000 6.075744 10.616148 6.271867 2.791723 5.224632 6.579777 4.887848 4.677993 3.451810 7.064516 4.744531 7.649751 5.358749 8.426087 5.076998 8.937692 5.657773 3.919935 2.165521 9.281138 5.520390 3.454659 1.093882 2.194475 11.631447 7.117528 2.591147 6.531522 4.824776 7.614714 5.854542 8.968628 5.399091 9.775157 6.323685 5.014324 2.479305 4.349466 0.000000 7.832410 2.134479 9.418652 13.306393 6.627066 5.225853 7.019700 7.741666 9.155383 5.142003 8.069315 4.236846 6.657836 4.107816 8.712820 2.883822 7.425175 10.214481 9.657727 2.785765 8.428882 11.534604 11.048245 11.919316 1.107640 9.506452 13.919814 6.140409 8.553453 4.755318 6.017562 4.531081 9.609372 2.384458 7.436585 10.092674 9.065326 12.376192 11.525699 0.000000 7.258981 2.133088 10.072583 13.212954 6.600335 5.192574 7.239859 7.518748 8.983412 5.109261 8.174612 4.217429 7.230593 4.083729 8.993392 2.870845 8.149980 9.849258 9.731434 2.767937 8.990835 11.227377 11.130349 11.817792 1.107410 10.397772 13.997305 6.106499 8.435016 4.741781 6.732561 4.512756 9.808497 2.386107 8.383392 9.538390 9.320934 11.956415 11.757086 1.809329 0.000000 8.259912 2.048559 11.070354 14.231896 7.618416 6.136309 8.279130 8.546778 10.007550 5.716015 9.377857 5.367362 8.063502 4.432701 10.174665 3.963298 8.979248 10.978298 10.624736 3.328679 10.001154 12.341597 12.032867 12.831390 1.099878 11.215970 14.923852 6.593549 9.744944 6.051682 7.362988 4.489719 11.076148 3.685156 9.041837 10.746249 10.094751 13.128239 12.571307 1.804559 1.804971 0.000000 9.391546 9.386445 2.133548 9.898927 6.614063 7.001407 5.206558 7.683120 7.915098 8.055511 5.120047 6.630112 4.222931 8.690002 4.090160 7.392439 2.874216 8.989191 7.380366 8.398205 2.773993 9.494860 7.982789 9.032434 9.491450 1.107496 9.801162 8.554242 6.116297 5.992432 4.742929 9.591303 4.513478 7.402424 2.383417 9.587379 6.710569 10.410187 7.831712 8.695262 9.668205 10.442843 0.000000 10.299364 11.049880 2.048595 9.639435 7.626866 8.278772 6.137810 8.496691 8.431932 9.380883 5.716497 8.052423 5.369494 10.167049 4.433122 8.960811 3.964672 9.351863 7.750791 9.984300 3.329042 9.608275 8.051107 8.996306 11.208806 1.099848 9.377940 9.763385 6.595548 7.354222 6.054080 11.072604 4.490047 9.019990 3.686838 10.036878 7.209971 10.447076 7.768926 10.449128 11.337171 12.184644 1.804846 0.000000 9.319921 10.066931 2.134043 8.889389 6.631824 7.259836 5.215387 7.509084 7.468855 8.196766 5.132844 7.238695 4.235574 9.002448 4.102687 8.148946 2.883291 8.550004 6.645297 8.990070 2.780535 8.855652 7.025052 8.155010 10.407265 1.107563 8.574515 8.473880 6.134260 6.744544 4.759103 9.821081 4.531453 8.378825 2.390252 9.314596 5.936515 9.798004 6.662818 9.692356 10.664061 11.353744 1.809130 1.804760 0.000000 7.656861 12.757566 8.312645 2.133909 7.399321 8.754995 7.204260 6.605968 5.218703 9.117254 6.930182 9.893784 7.746398 10.479453 7.207886 11.177040 7.998842 5.131254 4.233976 11.441283 7.736726 4.099523 2.885600 2.782569 13.841131 9.152150 1.107311 8.445112 6.808703 9.878691 8.222670 10.916196 7.310963 12.046806 8.630563 6.127900 4.754182 4.521796 2.388920 13.804914 13.946302 14.754267 9.974905 9.654506 8.667132 0.000000 8.616140 14.019364 8.838121 2.048738 8.441290 9.878876 8.155361 7.599039 6.134062 10.393990 7.591572 10.921618 8.821181 11.786900 7.734698 12.267765 8.950119 5.715210 5.365043 12.663140 8.424906 4.432415 3.963110 3.327733 15.028584 9.797024 1.099763 9.798426 7.309733 10.770160 9.449374 12.301826 7.581953 13.072018 9.653566 6.595441 6.049080 4.489832 3.685115 14.989988 15.031962 15.985857 10.696167 10.151329 9.445956 1.804600 0.000000 7.899859 12.810768 7.075845 2.133464 7.204708 8.651596 6.701053 6.583115 5.196329 9.280260 6.123392 9.604863 7.237291 10.664830 6.122861 10.961473 7.240962 5.119971 4.215058 11.442936 6.698882 4.093114 2.869614 2.771279 13.750322 7.999376 1.107296 8.794550 6.014548 9.393099 7.912709 11.258874 6.021216 11.717473 7.911968 6.122376 4.737584 4.523683 2.382249 13.617481 13.786793 14.731644 8.902156 8.372629 7.641959 1.809879 1.805003 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H21ClO3</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="0.465212"
                                 y3="-3.217376"
                                 z3="-0.582525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.291594"
                                 y3="-0.994415"
                                 z3="0.651124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.37168"
                                 y3="4.925523"
                                 z3="-0.520797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.953559"
                                 y3="-1.631579"
                                 z3="0.129887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.624613"
                                 y3="-0.456805"
                                 z3="-0.133622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.101499"
                                 y3="-0.601539"
                                 z3="0.042403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.098748"
                                 y3="0.947279"
                                 z3="-0.20463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.240907"
                                 y3="-1.522086"
                                 z3="-0.258307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.714583"
                                 y3="-1.540779"
                                 z3="-0.150491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.65921"
                                 y3="-1.50702"
                                 z3="0.99114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.847416"
                                 y3="1.341783"
                                 z3="-1.195156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.996465"
                                 y3="0.206397"
                                 z3="-0.705247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.574602"
                                 y3="1.942006"
                                 z3="0.688788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.047183"
                                 y3="-1.608253"
                                 z3="1.173032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.312634"
                                 y3="2.663319"
                                 z3="-1.2735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.395689"
                                 y3="0.108432"
                                 z3="-0.545962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.112121"
                                 y3="3.275138"
                                 z3="0.629036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.52416"
                                 y3="-2.34098"
                                 z3="-1.00907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.366795"
                                 y3="-0.772232"
                                 z3="0.852369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.924046"
                                 y3="-0.806648"
                                 z3="0.398155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.840376"
                                 y3="3.637024"
                                 z3="-0.356089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.922252"
                                 y3="-2.34655"
                                 z3="-0.892866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.769956"
                                 y3="-0.768749"
                                 z3="0.981861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.554518"
                                 y3="-1.554952"
                                 z3="0.100307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="7.240478"
                                 y3="-0.209664"
                                 z3="-0.142085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.903048"
                                 y3="5.972845"
                                 z3="0.389614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.656018"
                                 y3="-0.834658"
                                 z3="1.1395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.99291"
                                 y3="-2.131646"
                                 z3="1.594001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.209893"
                                 y3="0.600099"
                                 z3="-1.913919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.591053"
                                 y3="0.918089"
                                 z3="-1.432811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.317879"
                                 y3="1.667949"
                                 z3="1.445416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.477057"
                                 y3="-2.298314"
                                 z3="1.905334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.032664"
                                 y3="2.969084"
                                 z3="-2.038527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.051518"
                                 y3="0.738736"
                                 z3="-1.153707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.497717"
                                 y3="4.009832"
                                 z3="1.342289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.043586"
                                 y3="-2.962841"
                                 z3="-1.770868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.764307"
                                 y3="-0.169453"
                                 z3="1.538916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.546345"
                                 y3="-2.955285"
                                 z3="-1.553985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.233035"
                                 y3="-0.164861"
                                 z3="1.767645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.114001"
                                 y3="0.876401"
                                 z3="0.034928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.134267"
                                 y3="-0.423502"
                                 z3="-1.22345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="8.235258"
                                 y3="-0.527505"
                                 z3="0.203058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.189377"
                                 y3="6.128933"
                                 z3="0.29586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.435736"
                                 y3="6.883428"
                                 z3="0.078573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.153915"
                                 y3="5.7348"
                                 z3="1.4418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.374992"
                                 y3="-1.145407"
                                 z3="2.164487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.724061"
                                 y3="-1.035544"
                                 z3="0.970953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.453894"
                                 y3="0.24632"
                                 z3="1.010133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a26 a44" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 21 Cl 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">359.69729999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,10,12,11,13,18,19,14,16,15,17,22,23,6,7,9,20,21,24,5,8,1,2,3,4/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:48ClOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s6;s7;s6;s7;s10;s11;s12;s13;s9;s9;s2s14s16;s3s15s17;s18;s19;s4s22s23;s2;s3;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2109913 0.1042549 0.0742026</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= 21736 NPrTT= 110375 LenC2= 17487 LenP2D= 52992.</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= 320 RedAO= T EigKep= 5.70D-04 NBF= 320</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320</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= 300 301 301 302 302 MxSgAt= 48 MxSgA2= 48.</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">-1572.81543585593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.90891770812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093481852195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.08112639482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172208686701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.35934776504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.721778629780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.09253292714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.733185162094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.17873854680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086205619662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18108446203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002345915231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18130696500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222502970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18134648572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039520717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18135282774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006342024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18139499767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042169930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18140865343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013655753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18140760693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001046495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18140881009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001203161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18140883148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18140883246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18140883241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1573.18140883245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</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">-1573.18140883</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.566291043760e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.538001264978e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.972784024802e+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=      330214 IEndB=      330214 NGot=   939524096 MDV=   939313243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939313243 LenY=   939210402</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 939523292 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= 690000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 1.15D+03 2.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.67D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.23D+00 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 9.11D-04 2.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.46D-07 2.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.65D-11 3.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 4.51D-15 5.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 700 with 147 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 311.20 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">442.488 8.089 308.189 8.742 9.035 182.913</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">763.949 24.307 584.909 51.545 24.908 372.101</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">PT8329S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T04:20:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-100.68348 -18.79555 -18.79553 -18.79171 -9.96669 -9.96644 -9.96246 -9.95492 -9.95420 -9.95290 -9.95050 -9.92008 -9.91739 -9.91433 -9.90948 -9.90945 -9.90868 -9.90778 -9.90764 -9.90616 -9.90554 -9.90422 -9.90391 -9.90304 -9.90283 -9.90223 -9.89866 -9.16249 -6.98788 -6.97509 -6.97418 -0.97082 -0.97069 -0.96686 -0.79922 -0.77950 -0.77260 -0.75938 -0.71795 -0.69441 -0.68409 -0.67994 -0.67868 -0.67543 -0.65904 -0.64167 -0.62961 -0.61393 -0.56031 -0.55476 -0.55183 -0.54955 -0.53200 -0.52424 -0.49385 -0.48324 -0.47934 -0.47138 -0.44633 -0.43956 -0.43111 -0.42475 -0.41635 -0.41566 -0.41474 -0.41188 -0.40056 -0.39936 -0.39557 -0.38657 -0.37848 -0.37613 -0.37490 -0.37288 -0.36718 -0.36413 -0.34963 -0.34498 -0.33789 -0.33739 -0.33235 -0.31678 -0.31418 -0.30982 -0.30601 -0.29939 -0.28469 -0.28085 -0.27993 -0.27778 -0.27595 -0.27032 -0.25074 -0.23147 -0.22619 -0.22513 -0.22023 -0.20181 -0.19498 -0.16638</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="220">-0.07349 -0.04523 -0.03593 -0.03124 -0.02891 -0.02486 0.00602 0.02716 0.04109 0.04212 0.04492 0.08680 0.08824 0.08947 0.09358 0.09527 0.09820 0.10266 0.10824 0.11920 0.13857 0.14050 0.14317 0.14589 0.14941 0.15385 0.15512 0.15772 0.16066 0.16388 0.16476 0.16636 0.16846 0.17053 0.17579 0.18282 0.18722 0.19277 0.19614 0.19858 0.20549 0.20871 0.21466 0.21838 0.22770 0.22855 0.23008 0.23188 0.24753 0.25115 0.26850 0.27610 0.27850 0.28410 0.28470 0.28713 0.28991 0.29521 0.29566 0.29907 0.30168 0.30946 0.31178 0.31776 0.32386 0.32942 0.33677 0.33912 0.34380 0.34705 0.35357 0.35834 0.36337 0.36720 0.36956 0.37702 0.37874 0.38491 0.38950 0.39209 0.39703 0.39917 0.40008 0.40846 0.41087 0.41389 0.41508 0.42508 0.42907 0.43198 0.43516 0.43861 0.44615 0.44709 0.45189 0.46101 0.46360 0.46599 0.47911 0.48677 0.49353 0.50286 0.50864 0.51885 0.53316 0.54801 0.55563 0.57127 0.57374 0.58277 0.59106 0.60332 0.61376 0.61825 0.62102 0.62967 0.63501 0.64567 0.64870 0.65449 0.66456 0.67619 0.68635 0.69645 0.71851 0.72921 0.73657 0.74476 0.75502 0.77658 0.77961 0.78130 0.78639 0.78901 0.79988 0.81268 0.83595 0.85699 0.86135 0.86588 0.88047 0.89078 0.89511 0.91195 0.91672 0.92535 0.93730 0.94940 0.97720 0.98008 0.98940 1.00061 1.01357 1.02202 1.02362 1.03660 1.04135 1.04871 1.04907 1.05413 1.06335 1.07339 1.07614 1.07909 1.09522 1.10241 1.10876 1.13079 1.14613 1.16150 1.16296 1.18821 1.19594 1.20265 1.22428 1.23661 1.27445 1.27527 1.30489 1.30921 1.37573 1.40751 1.42662 1.48709 1.50199 1.50486 1.78418 1.78870 1.79984 5.91890 5.94280 5.98918 8.84754 22.25491 22.38860 22.40899 22.50406 22.50980 22.51044 22.51310 22.56075 22.57447 22.57690 22.58115 22.59068 22.59899 22.64722 22.67235 22.68563 22.71683 22.72357 22.73490 22.77467 22.78388 22.78825 22.79338 41.55697 41.55755 41.56092 217.74893</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.062273 -0.264121 -0.264066 -0.262351 0.363591 0.290074 0.271700 -0.497854 0.460528 -0.363458 -0.373327 -0.390198 -0.406969 -0.360966 -0.358248 -0.361770 -0.362187 -0.353139 -0.388102 0.313661 0.307086 -0.358854 -0.357250 0.312815 -0.538172 -0.537538 -0.538425 0.259819 0.261068 0.250942 0.255382 0.249540 0.251256 0.238891 0.239286 0.259118 0.256027 0.250395 0.240776 0.219534 0.222869 0.245091 0.221572 0.245822 0.220400 0.222331 0.246150 0.223543</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O O C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.062273 -0.264121 -0.264066 -0.262351 0.363591 0.290074 0.271700 -0.497854 0.460528 -0.103639 -0.112258 -0.139257 -0.151587 -0.111426 -0.106991 -0.122880 -0.122900 -0.094021 -0.132075 0.313661 0.307086 -0.108459 -0.116475 0.312815 0.149322 0.150256 0.153599</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">1.52942553e-02 2.01859590e+00 7.16414533e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.42487918e+02 8.08878858e+00 3.08189281e+02 8.74152134e+00 9.03508024e+00 1.82913364e+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">-7.8625 -4.6796 -3.8880 0.0010 0.0014 0.0015 21.0769 24.8156 33.8453</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">20.9299 24.7847 33.8263 42.4251 44.7070 54.1117 65.9978 94.7675 99.9204 103.7006 117.6584 138.2538 159.8082 171.7058 190.3962 199.2881 211.8080 221.0681 230.5418 237.3676 247.9514 261.8222 281.6893 308.2472 339.4597 354.4818 373.8692 411.8522 414.2140 417.7263 424.1298 452.3299 466.2511 470.4078 506.4194 519.5693 535.5205 540.6566 563.0832 581.2668 618.7622 626.6485 630.5199 665.4130 705.6783 730.0774 737.1850 739.6101 750.0969 767.9721 795.2058 811.6714 812.6186 817.3656 833.9219 839.4725 840.6205 849.2564 930.4352 944.9775 947.8347 953.2991 967.2327 969.4159 970.5337 985.5757 987.1380 987.7025 1001.4427 1002.4907 1006.2271 1111.4814 1111.9434 1112.3533 1113.3743 1114.9174 1115.4281 1147.3538 1156.8836 1157.2135 1157.7495 1176.8036 1179.9835 1185.5455 1230.0127 1231.1162 1234.6493 1247.0103 1285.9433 1300.5349 1302.9702 1305.6649 1354.5847 1357.9281 1363.5085 1418.7786 1420.3791 1423.2716 1435.7640 1436.3268 1436.9536 1466.6528 1467.4715 1468.4396 1471.9873 1472.4754 1473.6429 1490.1014 1495.8523 1500.9192 1564.4418 1568.4453 1570.7496 1587.6957 1614.2120 1614.5310 1618.1227 2959.2646 2959.4473 2961.2976 3046.9551 3047.2257 3050.3065 3124.6753 3124.8717 3126.5743 3136.3079 3137.7827 3146.0501 3147.0178 3147.7812 3148.2720 3162.4366 3163.7214 3167.7082 3169.9104 3171.3427 3172.6841</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">5.6813 4.7090 4.8077 4.2733 3.7617 4.3560 4.6204 3.6658 3.6359 4.9422 4.9875 4.6254 3.8619 4.1151 4.1903 8.1048 2.3861 2.1230 2.3967 1.5989 1.3801 2.1470 3.2874 4.5431 5.0978 6.5618 6.1942 2.9811 2.9863 2.9859 5.4374 4.3886 4.8483 4.5051 3.3558 3.4574 4.0590 2.8347 4.0553 5.3141 6.4469 6.8744 6.9456 5.1213 4.5438 3.9861 5.0585 4.9750 4.5306 5.6084 4.7221 1.3371 1.3230 1.3275 1.9309 1.6425 1.7029 3.4782 2.9294 1.3625 1.3611 1.7794 1.3507 1.3514 1.3838 8.8352 8.7579 8.8120 2.7866 2.6031 2.4160 1.2600 1.3503 1.2604 1.2844 1.3710 1.3675 3.0958 1.3323 1.3299 1.3458 1.2830 1.2874 1.2774 2.6208 2.6699 3.0108 4.7735 4.0874 1.2812 1.2967 1.3395 5.2834 5.4091 5.3414 3.9497 3.8765 3.9669 1.1870 1.1721 1.1721 1.0499 1.0503 1.0503 1.0824 1.0821 1.0788 2.2743 2.4121 2.4910 7.4443 7.2002 7.2278 9.9979 6.3155 6.2378 6.3396 1.0329 1.0329 1.0328 1.1039 1.1039 1.1041 1.0993 1.0993 1.0995 1.0884 1.0882 1.0881 1.0875 1.0881 1.0881 1.0947 1.0950 1.0957 1.0969 1.0971 1.0970</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0015 0.0017 0.0032 0.0045 0.0044 0.0075 0.0119 0.0194 0.0214 0.0313 0.0407 0.0521 0.0581 0.0715 0.0895 0.1897 0.0631 0.0611 0.0751 0.0531 0.0500 0.0867 0.1537 0.2543 0.3461 0.4858 0.5101 0.2979 0.3019 0.3070 0.5763 0.5290 0.6210 0.5874 0.5071 0.5499 0.6858 0.4882 0.7576 1.0579 1.4543 1.5905 1.6269 1.3360 1.3332 1.2518 1.6197 1.6034 1.5019 1.9488 1.7593 0.5190 0.5148 0.5225 0.7912 0.6820 0.7090 1.4780 1.4942 0.7169 0.7204 0.9527 0.7445 0.7482 0.7680 5.0564 5.0281 5.0650 1.6466 1.5413 1.4413 0.9171 0.9837 0.9189 0.9381 1.0041 1.0024 2.4012 1.0506 1.0493 1.0628 1.0469 1.0562 1.0578 2.3362 2.3842 2.7041 4.3735 3.9824 1.2768 1.2971 1.3454 5.7118 5.8766 5.8509 4.6843 4.6079 4.7346 1.4416 1.4247 1.4259 1.3306 1.3326 1.3343 1.3818 1.3823 1.3803 2.9753 3.1799 3.3063 10.7348 10.4360 10.5068 14.8488 9.6957 9.5802 9.7799 5.3295 5.3303 5.3364 6.0383 6.0393 6.0525 6.3238 6.3243 6.3327 6.3079 6.3123 6.3455 6.3458 6.3520 6.3543 6.4505 6.4574 6.4781 6.4941 6.5012 6.5060</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">1.0358 0.6872 0.4541 0.2719 0.4388 1.4980 0.7897 4.1056 1.0802 1.8375 5.4406 3.1311 0.3308 1.3652 2.2085 0.0971 2.0884 4.9755 2.7597 3.8801 0.3146 0.8744 6.5324 0.1811 2.7455 3.4993 1.3721 0.0433 0.3206 1.0854 1.2483 0.1530 5.7459 9.5119 2.8405 4.4409 79.7625 23.4908 34.9303 5.2387 2.2827 3.3131 1.5594 4.0283 15.6357 0.1661 7.1947 7.5802 9.5536 16.9765 48.5685 10.0795 19.5754 2.3691 30.4303 51.6046 62.2492 29.7480 8.0901 1.1300 0.9260 4.5651 0.4296 0.7463 0.2550 49.9857 62.1690 38.7555 5.1303 17.8711 14.9312 0.2050 2.2036 0.1912 0.3934 17.5408 14.9200 20.7909 1.2107 7.1664 0.8363 91.1720 277.5281 10.8297 226.9414 251.0595 43.2962 159.2109 50.9647 0.8333 3.7308 2.8347 4.0844 17.8577 20.9287 5.0447 6.9200 2.2285 8.5515 13.4185 14.7285 13.4797 14.1175 13.6350 54.7939 86.6311 60.6961 15.1831 99.1721 198.2355 4.3999 10.6065 16.1896 2.6319 103.3103 63.7351 179.3807 53.4933 113.4017 73.0572 47.5144 45.7162 43.5849 38.0227 23.3046 29.8569 8.2271 6.8179 5.9413 6.6131 8.0502 4.6739 16.5386 18.0118 12.2250 4.4390 5.5053 6.1331</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             units="nonsi:hartree">-1572.864347</scalar>
                  </list>
               </property>
               <property>
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                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.892</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.877</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.417</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.853</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.224</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.841</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.783</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.708</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.698</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.372</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.730</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.566</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.146</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.526</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.439</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.418</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.789</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.824</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.325</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.748</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.862</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.642</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.875</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.418</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.332079</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.882735</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4444</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.2427 -156.9852 -159.1989</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.7350 -14.4307 6.8874</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.5662 -7.1763 -9.3899 5.7350 -14.4307 6.8874</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">53.7563 146.1799 2.1312 7.5612 59.8872 12.8413 -22.7607 -4.0675 38.1697 -13.5180</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9596.2043 -4820.9172 -769.8124 121.4116 -752.5558 -66.4318 245.4726 -8.8855 5.0000 -3116.3756 -2060.5129 -1045.3095 -7.6837 28.4393 6.3430</array>
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                        x3="4.160521"
                        y3="-1.428464"
                        z3="1.07702"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.615855"
                        y3="2.357214"
                        z3="-1.216798"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.330596"
                        y3="0.396806"
                        z3="-0.55481"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.274299"
                        y3="3.025507"
                        z3="0.726782"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.283366"
                        y3="-2.755023"
                        z3="-1.202798"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.304559"
                        y3="-1.270319"
                        z3="0.732633"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.949782"
                        y3="-0.500946"
                        z3="0.349923"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.255464"
                        y3="3.330418"
                        z3="-0.249449"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.673289"
                        y3="-2.91605"
                        z3="-1.100919"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.700559"
                        y3="-1.423542"
                        z3="0.848165"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.391778"
                        y3="-2.245759"
                        z3="-0.07756"/>
                  <atom elementType="C"
                        id="a25"
                        x3="7.191128"
                        y3="0.366347"
                        z3="-0.138212"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.572574"
                        y3="5.607245"
                        z3="0.605863"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-6.563512"
                        y3="-1.806006"
                        z3="0.973742"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.172466"
                        y3="-2.188804"
                        z3="1.452137"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.288733"
                        y3="0.350299"
                        z3="-1.953584"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.453614"
                        y3="1.050278"
                        z3="-1.420067"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.093403"
                        y3="1.519245"
                        z3="1.477751"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.658609"
                        y3="-2.103071"
                        z3="1.779911"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.360923"
                        y3="2.620669"
                        z3="-1.973546"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.917731"
                        y3="1.122434"
                        z3="-1.125322"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.026619"
                        y3="3.761942"
                        z3="1.477981"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.735052"
                        y3="-3.284206"
                        z3="-1.988492"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.773693"
                        y3="-0.64034"
                        z3="1.453042"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.225115"
                        y3="-3.555489"
                        z3="-1.796429"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.229661"
                        y3="-0.911491"
                        z3="1.657135"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.947726"
                        y3="1.422755"
                        z3="0.088996"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.113713"
                        y3="0.194906"
                        z3="-1.229529"/>
                  <atom elementType="H"
                        id="a42"
                        x3="8.212658"
                        y3="0.14066"
                        z3="0.201309"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.502837"
                        y3="5.883893"
                        z3="0.530524"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.198614"
                        y3="6.469448"
                        z3="0.333201"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.801419"
                        y3="5.293071"
                        z3="1.642984"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.255606"
                        y3="-2.134045"
                        z3="1.985534"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.602933"
                        y3="-2.111841"
                        z3="0.785202"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.478208"
                        y3="-0.704605"
                        z3="0.897962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">359.69729999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,10,12,11,13,18,19,14,16,15,17,22,23,6,7,9,20,21,24,5,8,1,2,3,4/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(25,26)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:48ClOOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s5;s8;s6;s7;s6;s7;s10;s11;s12;s13;s9;s9;s2s14s16;s3s15s17;s18;s19;s4s22s23;s2;s3;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
