<?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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115685</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-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="0.9689"
                        y3="-4.8750"
                        z3="-1.0823"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5393"
                        y3="0.0058"
                        z3="-0.8592"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.0047"
                        y3="0.3031"
                        z3="1.3975"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.5794"
                        y3="-0.0194"
                        z3="0.9556"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.1038"
                        y3="-0.3114"
                        z3="0.1129"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.7317"
                        y3="0.2778"
                        z3="-0.1159"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9029"
                        y3="-0.4907"
                        z3="-0.6896"/>
                  <atom elementType="C" id="a8" x3="0.5591" y3="0.2042" z3="0.0675"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.2584"
                        y3="-1.0145"
                        z3="-0.4453"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.5160"
                        y3="1.0895"
                        z3="0.1958"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3608"
                        y3="-0.1250"
                        z3="1.2849"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.4295"
                        y3="-0.3889"
                        z3="0.2977"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.9428"
                        y3="0.9953"
                        z3="0.7159"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.2453"
                        y3="1.5320"
                        z3="-0.2619"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.4826"
                        y3="-1.0250"
                        z3="0.0334"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.3415"
                        y3="1.9680"
                        z3="0.5055"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.8283"
                        y3="-1.0510"
                        z3="0.4563"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.9079"
                        y3="1.0730"
                        z3="1.5657"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.7968"
                        y3="2.3651"
                        z3="-1.3040"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.9376"
                        y3="-2.2499"
                        z3="-0.4253"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.9526"
                        y3="3.2029"
                        z3="0.2346"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.5839"
                        y3="-2.2354"
                        z3="0.3520"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.4088"
                        y3="3.5929"
                        z3="-1.5664"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.6913"
                        y3="-3.4232"
                        z3="-0.5065"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.4842"
                        y3="4.0140"
                        z3="-0.7946"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.0216"
                        y3="-3.4140"
                        z3="-0.1243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.8907"
                        y3="1.3611"
                        z3="-0.1760"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.6465"
                        y3="-1.5573"
                        z3="-0.7379"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.0593"
                        y3="-0.1803"
                        z3="-1.7318"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.2051"
                        y3="-2.0947"
                        z3="-0.2772"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.3645"
                        y3="-0.8330"
                        z3="-1.5225"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.5127"
                        y3="1.5754"
                        z3="-0.7885"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.9007"
                        y3="1.6795"
                        z3="0.8819"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.9701"
                        y3="0.3542"
                        z3="2.0556"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.3867"
                        y3="-1.2100"
                        z3="1.4341"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.6847"
                        y3="-0.9764"
                        z3="1.1875"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.3217"
                        y3="-0.3316"
                        z3="-0.3341"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.5738"
                        y3="1.7885"
                        z3="0.3023"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.9668"
                        y3="1.0816"
                        z3="1.8086"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.6599"
                        y3="1.6167"
                        z3="2.1502"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.1682"
                        y3="0.7382"
                        z3="2.3003"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.0423"
                        y3="2.0797"
                        z3="-1.9329"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.1062"
                        y3="-2.3018"
                        z3="-0.7294"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.8069"
                        y3="3.5345"
                        z3="0.8195"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.6284"
                        y3="-2.2420"
                        z3="0.6590"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.0418"
                        y3="4.2190"
                        z3="-2.3746"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.9627"
                        y3="4.9671"
                        z3="-0.9986"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.6308"
                        y3="-4.3115"
                        z3="-0.1832"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 Cl 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">349.68259999999975</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/C21H22ClNO3/c22-16-7-8-20-19(11-16)21(18-6-2-1-5-15(18)13-24-20)25-14-17(26-21)12-23-9-3-4-10-23/h1-2,5-8,11,17H,3-4,9-10,12-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,12,13,21,19,26,22,9,10,20,7,18,11,16,24,6,14,15,17,8,1,5,4,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:48ClOOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s2s3;s5;s5;s3s6;s9;s10s12;s8;s8;s14;s4s15;s4s16;s14;s15;s16;s17;s19;s1s20;s21s23;s22s24;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s25;s26;/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-19730.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=000115685.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</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">000115685</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">24 6 8 8 11 17 18 7 9 10 7 11 27 28 29 14 15 12 30 31 13 32 33 34 35 13 36 37 38 39 16 19 17 20 18 21 22 40 41 23 42 24 43 25 44 26 45 25 46 26 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.7208 1.4312 1.4507 1.4479 1.4265 1.3703 1.42 1.4554 1.4625 1.4626 1.5137 1.504 1.0966 1.098 1.0986 1.5305 1.5378 1.5215 1.0945 1.0975 1.5216 1.0977 1.0943 1.0931 1.0955 1.5257 1.0964 1.0947 1.0947 1.0964 1.4074 1.4075 1.4108 1.417 1.4986 1.4042 1.4088 1.0967 1.0949 1.3967 1.0868 1.3969 1.0884 1.3916 1.0871 1.39 1.0887 1.3891 1.0862 1.3841 1.0858 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">6 8 17 7 7 9 2 2 2 7 7 11 5 5 5 6 6 28 2 2 2 3 3 14 5 5 5 12 12 30 5 5 5 13 13 32 3 3 3 6 6 34 9 9 9 13 13 36 10 10 10 12 12 38 8 8 16 8 8 17 14 14 18 4 4 15 4 4 4 16 16 40 14 14 23 15 15 24 16 16 25 17 17 26 19 19 25 1 1 20 21 21 23 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">8 11 18 9 10 10 7 11 27 11 27 27 6 28 29 28 29 29 3 14 15 14 15 15 12 30 31 30 31 31 13 32 33 32 33 33 6 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 16 19 19 17 20 20 18 21 21 15 22 22 16 40 41 40 41 41 23 42 42 24 43 43 25 44 44 26 45 45 25 46 46 20 26 26 23 47 47 24 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">105.8466 106.0905 118.4569 112.4399 112.4438 105.0461 110.5668 103.1415 106.266 114.068 111.6283 110.572 111.5235 109.669 111.7643 109.217 109.0403 105.4237 107.5343 108.7009 109.3415 108.2409 107.9864 114.7985 102.9203 112.1723 111.8028 111.6101 109.6875 108.582 102.9644 111.8574 113.1716 109.6778 110.2634 108.7756 103.1545 110.0401 107.9957 113.6913 112.722 108.9643 105.1508 110.8033 111.5302 109.7523 111.7577 107.8621 105.1655 111.5004 110.8751 111.7118 109.7318 107.8726 120.0422 122.0038 117.939 125.5125 117.8502 116.6137 119.678 120.4127 119.8156 128.1838 111.4643 120.3247 109.524 106.6253 111.8689 109.8845 113.6981 104.907 121.3165 121.2673 117.4157 122.5052 120.034 117.4607 120.5825 120.4262 118.9878 121.417 119.9206 118.6586 120.0877 119.8957 120.0165 120.1047 120.0979 119.7973 119.6582 120.1483 120.1913 119.2778 119.4883 121.2325</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="146">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="146">8 8 8 6 6 6 11 11 11 8 8 8 18 18 17 17 17 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 2 2 2 11 11 11 27 27 27 2 2 2 7 7 7 27 27 27 2 2 3 3 15 15 2 2 3 3 14 14 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 9 9 9 36 36 36 37 37 37 8 8 19 19 8 8 16 16 8 8 20 20 8 8 17 17 14 14 14 21 21 21 14 14 18 18 4 4 15 15 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 19 19 46 46 1 1 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="146">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="146">6 6 6 8 8 8 8 8 8 11 11 11 17 17 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="146">7 11 27 3 14 15 2 14 15 6 34 35 15 22 16 40 41 6 28 29 6 28 29 12 30 31 12 30 31 13 32 33 13 32 33 5 28 29 5 28 29 5 28 29 3 34 35 3 34 35 3 34 35 16 19 16 19 16 19 17 20 17 20 17 20 13 36 37 13 36 37 13 36 37 12 38 39 12 38 39 12 38 39 10 38 39 10 38 39 10 38 39 18 21 18 21 23 42 23 42 4 22 4 22 24 43 24 43 4 40 41 4 40 41 25 44 25 44 26 45 26 45 25 46 25 46 1 26 1 26 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="146">-152.8443 -30.5072 85.8522 12.161 -104.8082 129.1689 12.425 129.6942 -105.4641 -30.7269 -152.3601 88.8105 24.0632 -157.8549 -77.837 163.3143 49.1637 178.3363 -60.5517 55.9882 60.0114 -178.8767 -62.3368 -164.8724 75.0273 -47.2244 -42.275 -162.3753 75.3729 164.7358 47.0483 -76.2442 42.1409 -75.5466 161.1609 175.5373 54.1623 -60.5617 59.8444 -61.5306 -176.2545 -66.3898 172.2353 57.5113 38.1469 157.2806 -78.0741 158.1057 -82.7606 41.8847 -75.1095 44.0242 168.6695 179.3456 0.785 62.829 -115.7317 -57.8636 123.5758 159.3613 -22.4684 -83.9168 94.2535 36.9155 -144.9141 25.2325 -93.2843 146.5421 145.7195 27.2027 -92.9709 -93.898 147.5852 27.4116 -24.879 -146.1256 93.659 94.334 -26.9126 -147.128 -145.9038 92.8497 -27.3658 -0.2169 120.8912 -119.5206 119.0043 -119.8876 -0.2994 -121.3776 -0.2695 119.3187 5.3649 -178.1603 -176.0168 0.4581 178.0486 -1.6716 -0.541 179.7388 -0.8258 -178.7577 -179.0164 3.0517 179.4723 -0.6364 -2.1935 177.6979 70.7672 -172.4209 -55.1945 -105.729 11.0829 128.3094 0.0404 -179.2621 176.5104 -2.7921 179.6229 0.3418 -2.1238 178.5951 0.1204 -179.811 179.851 -0.0804 -179.6156 0.2862 0.4904 -179.6078 -0.4732 -179.9367 178.8393 -0.6243 0.1172 -179.4496 179.4072 -0.1597 0.393 179.8563 -179.6757 -0.2123 -179.3047 0.2543 0.7934 -179.6475</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="146">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">288</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= 20910 NPrTT= 105722 LenC2= 17696 LenP2D= 54585.</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= 312 RedAO= T EigKep= 4.50D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 17 out of a maximum of 288</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">0.00063 0.00281 0.00348 0.00589 0.00913 0.00958 0.01086 0.01149 0.01306 0.01327 0.01372 0.01663 0.01922 0.02041 0.02064 0.02069 0.02083 0.02100 0.02112 0.02115 0.02181 0.02190 0.02213 0.02219 0.02230 0.02262 0.02602 0.03478 0.03595 0.04166 0.04480 0.04566 0.05020 0.05148 0.05172 0.05262 0.05608 0.05721 0.05916 0.06006 0.06076 0.06132 0.06262 0.07061 0.07136 0.07249 0.07844 0.08288 0.08323 0.08384 0.09157 0.09324 0.09651 0.09705 0.10835 0.11068 0.11511 0.11620 0.11996 0.12762 0.12965 0.13317 0.14745 0.15452 0.15698 0.15993 0.16000 0.16001 0.16005 0.16010 0.16020 0.17372 0.19988 0.20253 0.20687 0.21416 0.21752 0.22012 0.22508 0.22617 0.22834 0.23643 0.24221 0.24745 0.24993 0.25189 0.26735 0.28169 0.28381 0.28989 0.29369 0.29902 0.30364 0.30984 0.31773 0.32690 0.33825 0.33915 0.33945 0.34029 0.34083 0.34094 0.34107 0.34141 0.34251 0.34271 0.34298 0.34363 0.34433 0.34475 0.34652 0.34756 0.34925 0.34979 0.35130 0.35156 0.35219 0.35249 0.35279 0.35391 0.35726 0.37856 0.38601 0.38998 0.39679 0.40912 0.41417 0.41518 0.42733 0.43548 0.45004 0.45525 0.45792 0.46179 0.47014 0.47389 0.48813 0.49807</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.54421554D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00454674 0.00000751 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000373 0.00000181 0.00000181</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                  </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">0.000021 0.000004 0.017628 0.004546</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.365039e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">24 6 8 8 11 17 18 7 9 10 7 11 27 28 29 14 15 12 30 31 13 32 33 34 35 13 36 37 38 39 16 19 17 20 18 21 22 40 41 23 42 24 43 25 44 26 45 25 46 26 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.8296 1.4919 1.4717 1.505 1.4807 1.4022 1.4913 1.4761 1.4888 1.4901 1.5327 1.5357 1.1078 1.1062 1.1197 1.5281 1.5403 1.5465 1.1042 1.1203 1.5541 1.1206 1.1043 1.0987 1.1073 1.5671 1.1032 1.1036 1.1038 1.103 1.4223 1.411 1.4321 1.4198 1.5107 1.4131 1.4206 1.1008 1.1034 1.4136 1.0933 1.4001 1.0915 1.4137 1.0966 1.4049 1.094 1.4123 1.0956 1.4081 1.0955 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">6 8 17 7 7 9 2 2 2 7 7 11 5 5 5 6 6 28 2 2 2 3 3 14 5 5 5 12 12 30 5 5 5 13 13 32 3 3 3 6 6 34 9 9 9 13 13 36 10 10 10 12 12 38 8 8 16 8 8 17 14 14 18 4 4 15 4 4 4 16 16 40 14 14 23 15 15 24 16 16 25 17 17 26 19 19 25 1 1 20 21 21 23 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">8 11 18 9 10 10 7 11 27 11 27 27 6 28 29 28 29 29 3 14 15 14 15 15 12 30 31 30 31 31 13 32 33 32 33 33 6 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 16 19 19 17 20 20 18 21 21 15 22 22 16 40 41 40 41 41 23 42 42 24 43 43 25 44 44 26 45 45 25 46 46 20 26 26 23 47 47 24 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="96">108.9696 105.9536 121.4499 113.9016 115.2833 104.7989 108.03 102.5947 108.0991 115.3765 111.6266 110.472 110.8914 108.6173 112.3234 108.3711 109.1104 107.3895 105.2101 110.5106 109.4329 107.9186 110.2375 113.2184 103.3377 110.5293 111.4169 113.3605 110.2494 107.9618 104.1621 110.8824 111.1637 110.4038 112.5854 107.6747 102.4802 106.9962 111.0336 114.4189 111.1971 110.3735 104.4853 110.072 111.6252 110.2099 112.5572 107.8868 104.9862 110.8231 110.8993 112.163 110.465 107.5483 119.5722 120.5122 119.9013 124.0197 118.1164 117.8639 119.6024 119.3526 121.0423 128.2589 111.9353 119.8033 112.1933 102.8212 108.3179 111.3753 111.62 110.1392 120.3179 118.7056 120.9764 121.0662 118.0539 120.8541 120.7714 119.2227 120.0058 121.6564 117.5311 120.8122 120.0748 119.8309 120.0939 119.1077 119.3177 121.5725 119.5729 120.1076 120.3183 118.0334 120.8209 121.1456</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="145">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">8 8 8 6 6 6 11 11 11 8 8 8 18 18 17 17 17 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 2 2 2 11 11 11 27 27 27 2 2 2 7 7 7 27 27 27 2 2 3 3 15 15 2 2 3 3 14 14 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 9 9 9 36 36 36 37 37 37 8 8 19 19 8 8 16 16 8 8 20 20 8 8 17 17 14 14 14 21 21 21 14 14 18 18 4 4 15 15 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 19 19 46 46 1 1 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">6 6 6 8 8 8 8 8 8 11 11 11 17 17 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">7 11 27 3 14 15 2 14 15 6 34 35 15 22 16 40 41 6 28 29 6 28 29 12 30 31 12 30 31 13 32 33 13 32 33 5 28 29 5 28 29 5 28 29 3 34 35 3 34 35 3 34 35 16 19 16 19 16 19 17 20 17 20 17 20 13 36 37 13 36 37 13 36 37 12 38 39 12 38 39 12 38 39 10 38 39 10 38 39 10 38 39 18 21 18 21 23 42 23 42 4 22 4 22 24 43 24 43 4 40 41 4 40 41 25 44 25 44 26 45 26 45 25 46 25 46 1 26 1 26 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">-146.1834 -23.871 92.8761 1.7449 -114.4946 120.1723 22.2925 140.2958 -95.5927 -36.7139 -157.4044 82.0939 7.5839 -173.0095 -61.8821 178.3461 61.7757 -166.7962 -47.8127 70.8231 71.9846 -169.0319 -50.3961 -169.9925 68.4118 -51.628 -43.1035 -164.6993 75.261 165.5116 46.7536 -72.9926 39.4785 -79.2795 160.9743 177.6387 58.507 -58.1308 63.5471 -55.5846 -172.2224 -63.6437 177.2246 60.5869 36.7429 152.165 -81.9499 153.9363 -90.6416 35.2434 -78.2935 37.1286 163.0137 173.5873 -7.7934 59.0453 -122.3353 -63.2509 115.3685 173.023 -6.992 -71.7263 108.2587 49.2685 -130.7465 29.1558 -89.1562 151.0677 148.825 30.5129 -89.2631 -90.0179 151.6701 31.894 -20.0608 -141.368 99.257 99.0234 -22.2837 -141.6587 -140.6075 98.0854 -21.2896 -5.5313 114.893 -125.1394 112.6866 -126.8891 -6.9215 -126.8285 -6.4041 113.5635 0.0067 179.4209 -178.6212 0.793 -179.6653 0.2164 -1.0505 178.8313 -1.0551 179.5793 178.9599 -0.4057 -179.2189 2.6124 0.767 -177.4018 70.5149 -174.8371 -51.2752 -108.8891 5.7588 129.3207 0.0505 -179.8411 179.456 -0.4356 -179.587 0.5955 -0.124 -179.9415 0.4596 -179.761 -179.4195 0.3599 179.911 -0.6084 -1.9716 177.509 -0.6386 179.762 179.2522 -0.3472 0.3017 -179.8233 -179.8867 -0.0117 0.3839 179.9825 -179.3949 0.2037 179.5405 -0.3341 0.061</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="0.9689"
                                 y3="-4.8750"
                                 z3="-1.0823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.5393"
                                 y3="0.0058"
                                 z3="-0.8592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0047"
                                 y3="0.3031"
                                 z3="1.3975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.5794"
                                 y3="-0.0194"
                                 z3="0.9556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.1038"
                                 y3="-0.3114"
                                 z3="0.1129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.7317"
                                 y3="0.2778"
                                 z3="-0.1159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.9029"
                                 y3="-0.4907"
                                 z3="-0.6896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.5591" y3="0.2042" z3="0.0675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.2584"
                                 y3="-1.0145"
                                 z3="-0.4453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.5160"
                                 y3="1.0895"
                                 z3="0.1958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.3608"
                                 y3="-0.1250"
                                 z3="1.2849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.4295"
                                 y3="-0.3889"
                                 z3="0.2977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.9428"
                                 y3="0.9953"
                                 z3="0.7159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.2453"
                                 y3="1.5320"
                                 z3="-0.2619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.4826"
                                 y3="-1.0250"
                                 z3="0.0334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.3415"
                                 y3="1.9680"
                                 z3="0.5055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
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                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">349.68259999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22ClNO3/c22-16-7-8-20-19(11-16)21(18-6-2-1-5-15(18)13-24-20)25-14-17(26-21)12-23-9-3-4-10-23/h1-2,5-8,11,17H,3-4,9-10,12-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,12,13,21,19,26,22,9,10,20,7,18,11,16,24,6,14,15,17,8,1,5,4,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:48ClOOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s2s3;s5;s5;s3s6;s9;s10s12;s8;s8;s14;s4s15;s4s16;s14;s15;s16;s17;s19;s1s20;s21s23;s22s24;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.490979 9.181471 9.316385 10.234151 4.542174 4.947004 4.751882 3.875517 3.889047 3.017147 2.342013 4.069856 5.135075 2.266387 2.902422 1.771185 0.000000 7.735160 5.411540 3.965021 2.027405 8.254889 5.999768 7.454927 3.993464 9.653803 8.422764 5.384208 10.452281 9.729090 3.414044 4.024929 2.136967 3.267641 1.096701 4.548510 5.384674 2.585697 4.251820 4.773461 6.027772 3.975068 5.557762 6.023761 7.627980 7.965349 9.912365 10.046370 8.684990 7.666499 5.770594 5.828482 10.708021 11.426424 10.400619 9.647610 0.000000 6.662456 4.224856 2.392876 2.091330 6.724906 4.610771 6.013797 2.803525 8.109542 7.016471 3.772266 8.899506 8.268298 2.836676 2.952585 2.182601 2.652792 1.094936 4.185513 4.227530 3.310158 3.826536 4.865940 5.042104 4.517646 4.883415 4.795283 6.138511 6.665450 8.308693 8.592092 7.407835 6.303130 4.163275 4.145250 9.085814 9.906702 9.028715 8.157078 1.737660 0.000000 7.079117 2.387656 3.774823 5.085899 5.137941 3.066334 4.041755 2.807273 6.244576 5.052311 4.117448 7.201797 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2210339 0.1398234 0.0942126</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.05579 -0.04091 -0.03332 -0.02772 0.03100 0.05275 0.05693 0.07717 0.08211 0.08587 0.08752 0.09460 0.09834 0.09998 0.10379 0.11186 0.11565 0.11773 0.12060 0.12540 0.12691 0.13537 0.13980 0.14568 0.14683 0.15383 0.15648 0.16019 0.16462 0.16950 0.17370 0.17629 0.18018 0.18442 0.19439 0.19866 0.20460 0.20873 0.21273 0.21482 0.22236 0.22972 0.23298 0.23969 0.24384 0.25112 0.25481 0.25714 0.26000 0.26728 0.26845 0.27341 0.27680 0.27737 0.28337 0.28861 0.29088 0.29683 0.30469 0.30727 0.31245 0.31714 0.31872 0.32222 0.33536 0.34368 0.35024 0.35418 0.35513 0.35608 0.36058 0.36980 0.37375 0.37526 0.37908 0.38160 0.38392 0.38876 0.39265 0.39730 0.40443 0.40863 0.41321 0.42025 0.42539 0.43283 0.43873 0.44085 0.44576 0.44799 0.46032 0.46413 0.47475 0.47948 0.48019 0.48302 0.48707 0.49106 0.50276 0.51216 0.52490 0.53679 0.53839 0.54698 0.54859 0.56568 0.57183 0.58845 0.60073 0.62103 0.62742 0.63193 0.64291 0.64731 0.66218 0.66674 0.68359 0.68750 0.70673 0.72560 0.73148 0.74070 0.75702 0.77546 0.78958 0.80603 0.82533 0.85621 0.86083 0.86471 0.87697 0.88662 0.89230 0.89964 0.91485 0.92452 0.93549 0.94068 0.94745 0.95570 0.96522 0.98181 0.98525 0.99078 1.00283 1.01290 1.01712 1.03882 1.04564 1.04876 1.06464 1.08202 1.09193 1.09706 1.10054 1.11792 1.12954 1.14356 1.14651 1.14932 1.15658 1.16626 1.18058 1.19088 1.19644 1.20312 1.22052 1.23147 1.25255 1.26654 1.27810 1.31752 1.33441 1.34932 1.38474 1.41411 1.44305 1.47986 1.49704 1.52257 1.60734 1.77744 1.85762 1.89690 5.88066 5.91250 5.91408 8.88362 22.28250 22.39891 22.48648 22.51747 22.53040 22.56147 22.58294 22.58465 22.59538 22.60370 22.62807 22.63042 22.65273 22.66893 22.69474 22.69905 22.70548 22.71988 22.72538 22.80833 22.81593 31.54302 41.56218 41.59113 41.62113 217.80250</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.0481 156.7324 26.5199 43.8800 34.5394 13.3776 6.2714 50.1976 0.3560 0.9879</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8577.7966 -5276.5844 -874.3261 26.0019 120.9396 201.6948 -228.8535 17.8427 -118.6876 -2163.0403 -1650.6330 -1019.3603 0.1995 15.5434 55.2170</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="0.721775"
                                 y3="-4.552711"
                                 z3="-1.805705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.566552"
                                 y3="0.346171"
                                 z3="-0.832383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.036082"
                                 y3="0.617154"
                                 z3="1.438418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.420372"
                                 y3="-0.18965"
                                 z3="1.365919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.152969"
                                 y3="-0.252628"
                                 z3="0.146234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.806055"
                                 y3="0.525398"
                                 z3="-0.021581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.908484"
                                 y3="-0.339288"
                                 z3="-0.642871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.603014"
                                 y3="0.427222"
                                 z3="0.057333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.162926"
                                 y3="-1.288852"
                                 z3="-0.204333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.883794"
                                 y3="1.041805"
                                 z3="0.04203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.351357"
                                 y3="0.102953"
                                 z3="1.383073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.428442"
                                 y3="-0.824418"
                                 z3="0.553567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.287927"
                                 y3="0.734325"
                                 z3="0.632834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.446512"
                                 y3="1.656574"
                                 z3="-0.277791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.395486"
                                 y3="-0.891464"
                                 z3="-0.01659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.549639"
                                 y3="1.998536"
                                 z3="0.552406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.665479"
                                 y3="-1.099374"
                                 z3="0.611856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.872929"
                                 y3="1.142062"
                                 z3="1.754159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.156509"
                                 y3="2.435141"
                                 z3="-1.418207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.834724"
                                 y3="-1.968751"
                                 z3="-0.751964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.33398"
                                 y3="3.12924"
                                 z3="0.231203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.314742"
                                 y3="-2.357269"
                                 z3="0.492668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.943875"
                                 y3="3.567514"
                                 z3="-1.728239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.494423"
                                 y3="-3.200106"
                                 z3="-0.846056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.033137"
                                 y3="3.920106"
                                 z3="-0.901247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.741499"
                                 y3="-3.417425"
                                 z3="-0.22926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.073813"
                                 y3="1.600288"
                                 z3="-0.035235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.565711"
                                 y3="-1.391012"
                                 z3="-0.647391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.058597"
                                 y3="-0.031651"
                                 z3="-1.709003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.812347"
                                 y3="-2.290339"
                                 z3="0.101336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.358424"
                                 y3="-1.31297"
                                 z3="-1.307187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.972162"
                                 y3="1.365675"
                                 z3="-1.027089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.358041"
                                 y3="1.841903"
                                 z3="0.592362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.904347"
                                 y3="0.582022"
                                 z3="2.202729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.37185"
                                 y3="-0.998362"
                                 z3="1.496208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.442695"
                                 y3="-1.257848"
                                 z3="1.567907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.350934"
                                 y3="-1.140592"
                                 z3="0.036867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.076525"
                                 y3="1.253124"
                                 z3="0.060745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.357617"
                                 y3="1.075089"
                                 z3="1.67957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.689925"
                                 y3="1.577932"
                                 z3="2.349375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.984916"
                                 y3="0.980326"
                                 z3="2.388868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.315799"
                                 y3="2.14335"
                                 z3="-2.053327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.112156"
                                 y3="-1.800114"
                                 z3="-1.268052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.185549"
                                 y3="3.389415"
                                 z3="0.871242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.282804"
                                 y3="-2.475621"
                                 z3="0.98825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.709151"
                                 y3="4.168699"
                                 z3="-2.613619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.646143"
                                 y3="4.796676"
                                 z3="-1.137929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.252062"
                                 y3="-4.381153"
                                 z3="-0.309799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">349.68259999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22ClNO3/c22-16-7-8-20-19(11-16)21(18-6-2-1-5-15(18)13-24-20)25-14-17(26-21)12-23-9-3-4-10-23/h1-2,5-8,11,17H,3-4,9-10,12-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,12,13,21,19,26,22,9,10,20,7,18,11,16,24,6,14,15,17,8,1,5,4,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:48ClOOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s2s3;s5;s5;s3s6;s9;s10s12;s8;s8;s14;s4s15;s4s16;s14;s15;s16;s17;s19;s1s20;s21s23;s22s24;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.158118 0.000000 6.141824 2.364981 0.000000 6.031411 4.584233 3.479886 0.000000 6.787039 3.765454 4.469274 7.671186 0.000000 5.946445 1.491942 2.352336 5.454538 2.478203 0.000000 5.681891 2.447532 3.730551 6.641690 1.476123 1.532655 0.000000 5.318340 1.471750 1.504952 3.167086 4.805151 2.412360 3.661754 0.000000 6.917143 4.918781 5.775913 8.794711 1.488848 3.820142 2.485256 6.021581 0.000000 8.132351 4.459494 5.131804 8.498726 1.490142 3.121410 2.505666 5.521143 2.360206 0.000000 6.011771 2.362906 1.480693 4.780723 3.083057 1.535663 2.593197 2.383759 4.357182 3.893321 0.000000 8.401900 6.136196 6.682152 9.902625 2.381311 4.849666 3.749256 7.159206 1.546494 2.475964 5.227321 0.000000 9.112362 5.918755 6.376189 9.779684 2.401854 4.534213 3.768382 6.921747 2.461651 1.554085 5.033012 1.567070 0.000000 6.435447 2.465188 2.452566 3.163297 5.931192 3.453171 4.804449 1.528104 7.236407 6.368124 3.605590 8.298275 7.842278 0.000000 4.130320 2.459035 2.498190 2.550301 5.587484 3.501055 4.384208 1.540263 6.573122 6.570413 3.239301 7.844961 7.880341 2.561899 0.000000 7.198653 3.789273 3.001866 2.491614 7.082208 4.633753 6.056831 2.550190 8.418030 7.512106 4.415995 9.411429 8.927892 1.422341 3.163531 0.000000 4.641995 3.823801 3.247060 1.402167 6.886582 4.799556 5.763777 2.625215 7.873118 7.867711 4.263255 9.098263 9.139276 3.142070 1.432150 3.100646 0.000000 7.051988 4.376490 2.902227 1.491268 7.341242 5.042461 6.431553 2.922795 8.620905 7.944067 4.366010 9.582482 9.238230 2.535391 3.074673 1.510720 2.524268 0.000000 7.012077 2.770545 3.566615 4.445893 6.153221 3.791368 4.982245 2.552511 7.434841 6.368590 4.424440 8.487879 7.906906 1.410964 3.617727 2.452499 4.346372 3.831718 0.000000 2.792843 2.707196 3.481739 3.786318 5.350600 3.705125 4.083951 2.539555 6.060855 6.511170 3.691788 7.467764 7.743155 3.707035 1.419781 4.514608 2.442844 4.484651 4.465613 0.000000 8.365702 4.908241 4.317878 3.508571 8.215756 5.767482 7.194654 3.845686 9.586795 8.480860 5.695401 10.537562 9.923609 2.447520 4.470483 1.413100 4.298019 2.545749 2.818459 5.762153 0.000000 4.101946 4.912107 4.526726 2.339294 7.766353 5.898880 6.640048 3.911058 8.573108 8.886663 5.349580 9.863213 10.089046 4.493866 2.468091 4.422894 1.420580 3.745914 5.592550 2.801882 5.492769 0.000000 8.212039 4.181130 4.729906 5.086269 7.434961 5.121438 6.323489 3.853259 8.741465 7.492005 5.704560 9.725811 9.020210 2.450074 4.807594 2.833722 5.270351 4.344312 1.413625 5.730058 2.442107 6.474161 0.000000 1.829604 4.101693 4.681565 4.202970 6.447116 5.045026 5.254632 3.842945 6.955932 7.711301 4.896702 8.388959 8.844876 4.890047 2.455123 5.485896 2.812464 5.245552 5.674289 1.400103 6.678703 2.411663 6.839659 0.000000 8.828877 5.073018 5.036453 4.709574 8.375503 5.976256 7.315193 4.361721 9.736240 8.476567 6.246004 10.684028 9.969194 2.833664 5.159043 2.457500 5.255458 3.846346 2.448285 6.287602 1.413654 6.436438 1.412348 7.284786 0.000000 2.802380 5.046941 5.135977 3.663878 7.595434 6.022394 6.447349 4.408692 8.186047 8.837615 5.634196 9.561606 9.975508 5.236871 2.870098 5.475441 2.467107 4.973947 6.178861 2.451054 6.589528 1.404892 7.188360 1.408141 7.374007 0.000000 6.986363 2.116622 2.754970 5.945854 2.790900 1.107822 2.197237 2.924048 4.233006 2.865985 2.185304 5.018833 4.353730 3.529120 4.271441 4.677630 5.492521 5.280356 3.611727 4.659542 5.626091 6.706524 4.783101 6.036019 5.675603 6.957178 0.000000 4.705910 2.654933 3.892642 6.428832 2.108351 2.154378 1.106181 3.720677 2.636714 3.430366 2.798102 4.084607 4.473357 5.051962 4.042096 6.252628 5.388517 6.462408 5.393379 3.450751 7.484047 6.067382 6.789079 4.449380 7.721368 5.696285 3.092665 0.000000 5.894111 2.668615 4.461417 7.173364 2.165267 2.174065 1.119738 4.091199 2.876245 2.747684 3.534646 4.135644 4.061956 5.019410 4.841735 6.378710 6.268291 6.968077 4.892519 4.452666 7.390580 7.132693 6.162718 5.613714 7.306030 6.877080 2.536636 1.793828 0.000000 6.275478 5.084269 5.809352 8.590094 2.142209 4.120834 2.825799 6.059143 1.104226 3.333438 4.398767 2.228273 3.407114 7.409127 6.364585 8.532101 7.589263 8.577684 7.763145 5.720223 9.785261 8.136780 9.127340 6.442094 10.056163 7.644619 4.759748 2.533131 3.384470 0.000000 6.907478 5.093155 6.353300 9.245248 2.165613 4.201394 2.718747 6.358375 1.120307 2.755110 5.029804 2.201370 2.969693 7.495666 6.889021 8.772777 8.252962 9.118892 7.516982 6.252472 9.882194 8.919297 8.793179 7.122881 9.897887 8.437974 4.570953 2.870656 2.663163 1.799274 0.000000 8.249512 4.526223 5.632185 8.864544 2.160247 3.426565 2.704309 5.756670 2.785647 1.120587 4.529191 3.068506 2.210245 6.468805 6.831012 7.711861 8.191225 8.326511 6.233565 6.701792 8.584023 9.211012 7.291864 7.918071 8.403914 9.111264 3.072335 3.678926 2.465614 3.829533 2.720807 0.000000 8.511541 4.317697 4.639412 8.076466 2.151313 2.936451 2.895619 5.186487 3.329293 1.104281 3.562207 3.375993 2.225494 5.872337 6.398843 6.909571 7.614547 7.357070 5.899541 6.579750 7.807359 8.747262 6.933763 7.857623 7.821720 8.873504 2.381167 3.898868 3.239604 4.186039 3.816055 1.796262 0.000000 7.023499 3.325241 2.085826 5.445031 3.159449 2.227201 3.155082 3.303566 4.462338 3.709061 1.098699 5.016498 4.658706 4.305333 4.240923 4.956618 5.122624 4.830861 5.090586 4.768560 6.149414 6.229175 6.258953 5.928846 6.719837 6.595000 2.464563 3.528945 4.124384 4.595952 5.276472 4.522978 3.193932 0.000000 5.283870 2.806886 2.143713 4.861726 3.180121 2.194096 2.715010 2.828912 4.165150 4.314008 1.107301 5.146644 5.283506 4.258981 3.155651 5.024961 4.134284 4.760893 5.164819 3.296195 6.386092 4.981753 6.499101 4.306901 7.024459 5.074322 3.096942 2.484853 3.748736 3.930889 4.883725 4.991787 4.219168 1.811170 0.000000 8.577121 6.547010 6.745885 9.922799 2.876538 5.215829 4.268717 7.400225 2.186232 3.169681 5.273298 1.103155 2.206144 8.610462 8.005121 9.617555 9.159585 9.621597 8.961192 7.671247 10.798921 9.877877 10.221706 8.520413 11.076973 9.604323 5.461332 4.467246 4.867630 2.423821 3.073248 3.972323 3.860820 4.938090 5.077987 0.000000 8.955795 6.999565 7.721530 10.894572 3.320756 5.790045 4.565030 8.107019 2.206250 3.293883 6.273245 1.103602 2.236174 9.236785 8.750131 10.399098 10.032988 10.615412 9.342360 8.265175 11.508111 10.744520 10.567656 9.124774 11.589635 10.349493 5.946901 4.840380 4.764658 2.787562 2.409625 3.615513 4.261603 6.109311 6.156245 1.784021 0.000000 9.899739 6.633249 7.272663 10.675670 3.289647 5.321111 4.517015 7.723824 3.192769 2.202970 5.987403 2.231382 1.103778 8.539294 8.739577 9.667492 10.037162 10.093148 8.447918 8.580725 10.579579 11.009084 9.482853 9.701273 10.499690 10.876200 5.015662 5.276396 4.574538 4.205269 3.377566 2.371581 2.831860 5.638254 6.298656 2.996374 2.409511 0.000000 9.692113 6.354343 6.414612 9.864432 2.995735 4.890071 4.392120 7.176474 3.250323 2.203361 5.108385 2.209305 1.103011 8.066834 8.176484 9.025655 9.342621 9.231090 8.240634 8.179676 10.012210 10.331716 9.313438 9.290351 10.145984 10.325707 4.644068 5.086743 4.857040 4.025518 3.952460 3.054493 2.401734 4.510923 5.402841 2.337158 2.931620 1.780203 0.000000 7.978683 5.455127 3.886323 2.040635 8.349597 6.077421 7.494549 4.013304 9.649499 8.894938 5.340770 10.553556 10.159513 3.455588 4.118271 2.169392 3.352078 1.100794 4.620355 5.509032 2.649510 4.367371 4.861487 6.153101 4.060011 5.701093 6.237591 7.545079 8.037645 9.607592 10.178427 9.299317 8.241755 5.684119 5.743409 10.550940 11.603389 11.011802 10.082390 0.000000 7.057228 4.157956 2.198455 2.115610 6.650054 4.515383 5.905775 2.766159 7.935080 7.258830 3.593344 8.798296 8.460739 2.803260 3.104393 2.174456 2.818881 1.103441 4.158915 4.459240 3.330664 4.062456 4.862695 5.308609 4.534968 5.173706 4.768009 5.962409 6.576752 7.882438 8.534909 7.760038 6.648523 3.914033 3.997490 8.758312 9.858412 9.359716 8.373168 1.807138 0.000000 6.712925 2.345016 3.820968 5.174215 5.527085 3.353808 4.306841 2.735411 6.724226 5.713116 4.330298 7.815903 7.267050 2.160553 3.811053 3.435237 4.810349 4.694512 1.093303 4.344216 3.911582 5.977569 2.187363 5.603497 3.445007 6.335098 3.174564 4.771947 4.029360 7.113231 6.685783 5.442470 5.379157 5.047852 5.031671 8.388012 8.598371 7.740043 7.720764 5.575680 4.885865 0.000000 2.925970 2.236699 3.631823 4.691498 4.552261 3.135440 3.216257 2.688706 5.186825 5.706255 3.490810 6.645731 6.940958 3.919024 2.159812 4.982867 3.426419 5.167291 4.423736 1.091498 6.198560 3.892838 5.766322 2.172362 6.538221 3.440659 4.114689 2.563692 3.464594 4.920095 5.268982 5.805164 5.895164 4.575242 3.141778 6.957905 7.384964 7.719482 7.480712 6.241217 5.049913 4.043601 0.000000 9.068690 5.894585 5.022469 3.693224 9.128033 6.700675 8.156044 4.719278 10.508902 9.404884 6.459112 11.424277 10.807406 3.438799 5.186388 2.170807 4.746275 2.748292 3.915009 6.524781 1.096590 5.824603 3.437167 7.322094 2.179771 7.044818 6.572844 8.410603 8.416591 10.668387 10.860267 9.568848 8.687088 6.836749 7.108294 11.620756 12.422060 11.491517 10.824409 2.389978 3.598568 5.008068 7.069516 0.000000 4.980102 5.898598 5.272812 2.472263 8.764300 6.862949 7.677180 4.778489 9.594398 9.863779 6.208760 10.846483 11.053073 5.169376 3.443234 4.817873 2.156726 3.957523 6.299233 3.895448 5.734792 1.093961 7.026334 3.415351 6.785071 2.178290 7.620179 7.124174 8.194165 9.140170 9.978680 10.221131 9.667571 7.007494 5.866466 10.809963 11.748672 11.991587 11.238506 4.316880 4.380136 6.806116 4.986269 5.867009 0.000000 8.814228 4.792008 5.641953 6.144932 7.844066 5.687616 6.747470 4.728231 9.100273 7.765106 6.470745 10.058961 9.289114 3.440326 5.696332 3.929343 6.250667 5.439889 2.177072 6.472919 3.437085 7.403728 1.095635 7.580875 2.178750 8.018740 5.249344 7.283604 6.418154 9.571838 9.039142 7.417140 7.245903 7.008483 7.285723 10.648248 10.830457 9.635399 9.647520 5.938589 5.938573 2.521387 6.383920 4.345581 7.983992 0.000000 9.818802 6.135726 6.094137 5.584234 9.379269 7.015448 8.341842 5.457234 10.747322 9.394210 7.304895 11.659979 10.877685 3.929180 6.219147 3.448063 6.227909 4.724218 3.442917 7.336487 2.179980 7.344903 2.181059 8.286350 1.095522 8.313574 6.644601 8.781528 8.282053 11.104395 10.882952 9.276811 8.705834 7.728599 8.105639 12.073254 12.552569 11.356460 11.039190 4.745895 5.455502 4.355373 7.593377 2.511595 7.603438 2.514746 0.000000 2.944405 6.099385 6.195309 4.517196 8.490416 7.052790 7.375631 5.502064 8.965794 9.783885 6.645637 10.349295 10.865913 6.301999 3.963682 6.475897 3.458844 5.908432 7.216771 3.443648 7.530299 2.178070 8.179526 2.184431 8.325182 1.093587 8.013611 6.549916 7.791044 8.341176 9.195053 10.058747 9.871879 7.585147 6.007120 10.357081 11.092562 11.771240 11.228272 6.540155 6.134649 7.364148 4.347180 7.915048 2.525552 8.988222 9.223538 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2196218 0.1315113 0.0936717</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= 294 295 296 296 297 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="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= 20910 NPrTT= 105722 LenC2= 17554 LenP2D= 54030.</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= 312 RedAO= T EigKep= 5.08D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 293 294 295 295 296 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">-1551.94683776678</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.06209032160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115252554816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.30813193188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246041610277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.31083195876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002700026881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33220299782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021371039062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33360312568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001400127855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33365066937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047543698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33365994331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009273936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33382013122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160187912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33382070268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000571455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33382064543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000057244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33382128024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000634810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33382130763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33382130868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33382130879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33382130878</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">-1552.33382130876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-1552.33382131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.547494195754e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.659892085357e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.049861865985e+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=1207758244.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      315046 IEndB=      315046 NGot=  2818572288 MDV=  1626146037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1626146037 LenY=  1626048252</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=  48828 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">-1.19446974e+00 1.13663232e+00 1.96754486e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020773492 -0.040096756 -0.015970443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013928364 -0.015208754 -0.015826752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013343825 0.018438596 0.023734206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022729821 -0.005466707 0.002636800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014552143 -0.002763461 0.002427191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023548675 0.005733403 -0.000432618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007948444 -0.008531979 -0.002603983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032856534 0.001578334 -0.019073937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005760308 -0.008637749 0.005971782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005165449 0.007550448 0.010750583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020105179 -0.009828916 0.017747211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016628266 -0.009237331 0.002184290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009010843 0.013160547 0.008303305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001377087 0.001547524 -0.003026896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009316350 -0.003845213 -0.007242167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001910717 0.002313884 0.007046965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006663807 -0.013691298 -0.005777388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005169372 0.028072958 0.016318186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009865416 -0.006758663 -0.003736612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006983797 0.000585205 -0.000340850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003606308 -0.002918721 0.006048187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003684170 -0.004720838 -0.000124013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005911816 0.002949182 -0.007303511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002087102 0.033655402 0.010367918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007693915 0.012793379 -0.001549129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017290440 -0.006316106 0.002142538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006549445 0.008493703 0.003551657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002348025 -0.005836373 0.002204210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002475780 0.005950297 -0.013187700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003772406 -0.006160958 -0.000788928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000572942 0.001374962 -0.014164982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002685988 0.006181498 -0.012731720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007093773 0.002105987 0.001328334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000600066 0.002746497 0.004046922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007375568 -0.009200529 -0.001723704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001922308 -0.003779269 0.002313622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005334165 -0.001744918 -0.002955032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002707339 0.005822731 -0.000576376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000316632 0.002503652 0.004197682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006826056 0.001024101 -0.000651036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009240549 -0.005935674 -0.000013883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003579533 -0.006806015 -0.000843477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002570755 0.004893807 -0.002944612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004579530 -0.000460520 0.004921133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002558168 0.004647953 0.002302626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002575422 0.003105095 -0.004941812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003132026 0.006050676 -0.001093447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002365840 -0.005333074 -0.000920337</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040096756</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009968806</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36384354654</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36386849712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024950575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36386757770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000919415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36386881024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001232540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36386883468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36386884098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36386884176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36386884181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36386884181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-1552.36386884</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.545669028741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.580514215905e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.011501920949e+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=1207758244.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      315046 IEndB=      315046 NGot=  2818572288 MDV=  1626146037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1626146037 LenY=  1626048252</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=  48828 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"/>
                  </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="312">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-100.693625 -18.790314 -18.783025 -18.779418 -13.997661 -10.023229 -9.972595 -9.965330 -9.956160 -9.952392 -9.951066 -9.931692 -9.926236 -9.924099 -9.922474 -9.921868 -9.921169 -9.917248 -9.913159 -9.912638 -9.912600 -9.912051 -9.909093 -9.908453 -9.900478 -9.898986 -9.172641 -6.998338 -6.984636 -6.984460 -0.994608 -0.963532 -0.906293 -0.855669 -0.802794 -0.791655 -0.759237 -0.740134 -0.716334 -0.704400 -0.687467 -0.675710 -0.667102 -0.659469 -0.623697 -0.617123 -0.597957 -0.568673 -0.553704 -0.544731 -0.532990 -0.526983 -0.520054 -0.514099 -0.477255 -0.474465 -0.461025 -0.447533 -0.444966 -0.440125 -0.429461 -0.425961 -0.418829 -0.411733 -0.401699 -0.399990 -0.396767 -0.391850 -0.385636 -0.378502 -0.376482 -0.369880 -0.357040 -0.350683 -0.346051 -0.342076 -0.332738 -0.329941 -0.328185 -0.321586 -0.319543 -0.314967 -0.308521 -0.306332 -0.301577 -0.296306 -0.285655 -0.283064 -0.279131 -0.261478 -0.253938 -0.238202 -0.233802 -0.231829 -0.226797 -0.219461 -0.188036 -0.174192 -0.061876 -0.047627 -0.036109 -0.033162 -0.007417 0.031447 0.042261 0.060795 0.073926 0.077207 0.081448 0.085746 0.091279 0.095998 0.096811 0.103955 0.110000 0.114241 0.115906 0.121975 0.124715 0.130050 0.132546 0.138012 0.141475 0.142973 0.151497 0.152031 0.154489 0.157008 0.163561 0.168196 0.170259 0.175913 0.184051 0.192912 0.198695 0.200943 0.203230 0.207216 0.213279 0.219560 0.224596 0.232979 0.233197 0.243989 0.249419 0.251700 0.253063 0.256760 0.265424 0.266263 0.269168 0.274013 0.279380 0.282835 0.285408 0.292115 0.293959 0.295354 0.303104 0.306311 0.309173 0.316504 0.330826 0.333311 0.339728 0.344719 0.348265 0.350581 0.356399 0.357653 0.361908 0.366370 0.367960 0.368778 0.375815 0.380240 0.380669 0.388346 0.390908 0.397973 0.403858 0.411038 0.412155 0.416846 0.427129 0.431019 0.432439 0.438058 0.441435 0.446133 0.455637 0.460235 0.471589 0.477302 0.479192 0.480376 0.497327 0.506079 0.511281 0.525645 0.535313 0.539040 0.543518 0.544766 0.569438 0.572185 0.593403 0.608799 0.616172 0.619161 0.623547 0.633296 0.649267 0.655240 0.670250 0.676944 0.699236 0.710700 0.721667 0.734072 0.759163 0.773130 0.789972 0.803585 0.821778 0.829649 0.853716 0.865733 0.870095 0.878480 0.890054 0.903108 0.913453 0.914277 0.924905 0.932042 0.943011 0.954548 0.957272 0.968475 0.976353 0.982572 0.998075 1.011303 1.016259 1.024866 1.026749 1.031268 1.042727 1.057541 1.076954 1.090821 1.100051 1.111004 1.126718 1.128217 1.141915 1.146334 1.154376 1.155430 1.174902 1.182614 1.190076 1.205803 1.208462 1.218512 1.230864 1.238171 1.257851 1.286105 1.318580 1.333216 1.368905 1.394182 1.429271 1.474148 1.484527 1.511216 1.580848 1.739917 1.838151 1.875852 5.885531 5.916716 5.921289 8.827685 22.269736 22.390117 22.469797 22.505332 22.518591 22.556543 22.577368 22.579127 22.586421 22.591848 22.611360 22.615974 22.639442 22.655648 22.674360 22.686120 22.692867 22.704218 22.704815 22.784579 22.796777 31.532271 41.541920 41.574622 41.609944 217.730705</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">137.016905 29.115931 29.116316 29.116783 22.049108 15.959427 15.955946 15.958062 15.955914 15.957295 15.956782 15.957081 15.953639 15.958389 15.958340 15.952455 15.953356 15.954765 15.954561 15.953077 15.955739 15.955887 15.954042 15.954123 15.958212 15.958014 21.398111 20.479188 20.497564 20.497408 2.235379 2.522850 2.759918 1.689936 1.856538 1.520906 2.194068 1.663288 1.538636 1.705042 1.628697 1.689613 1.956677 1.458654 1.623165 1.821445 1.731407 1.518691 1.529063 1.586273 1.475276 1.419948 1.644693 1.474408 1.395827 1.258259 1.342459 1.285891 1.343360 1.034059 1.505769 1.362597 1.455598 1.411822 1.581881 1.425504 1.266684 1.303197 1.245806 1.320489 1.204654 1.428206 1.223423 1.252076 1.327070 1.648474 1.499667 1.585301 1.343652 1.388315 1.372663 1.609335 1.385651 1.550069 1.359311 1.691801 2.272938 1.134103 2.047135 2.384735 2.089795 1.284218 1.904636 1.407070 1.928396 1.778849 1.926341 1.660432 1.580161 1.478910 1.502812 1.700643 2.657032 2.125465 2.019095 2.286698 1.633392 1.183463 1.670451 1.215863 1.265395 1.379873 1.237180 1.628070 1.525602 1.221821 1.391473 1.303574 1.391640 1.224822 1.798932 1.277735 1.318063 1.397748 1.436947 1.606495 1.370373 1.518334 1.669260 1.626796 1.618733 1.392850 1.365122 1.564658 1.472160 1.386864 1.582117 1.575281 1.513625 1.500206 1.422693 1.899638 1.432104 1.315516 1.480960 1.357413 1.615375 1.400697 1.424327 1.488944 1.495770 1.298505 1.483765 1.500297 1.673809 1.546267 1.614962 1.510213 1.737325 1.545181 1.568738 1.559326 1.523352 1.778136 1.729281 1.775403 1.900272 1.819561 1.673555 1.779195 1.808250 1.628254 1.995054 1.805176 1.947968 1.699034 1.489519 1.690330 2.204131 2.054682 1.858698 2.122160 1.938528 2.272938 2.268967 2.315254 1.785092 2.088561 2.388023 2.145135 2.047929 2.128122 2.102481 2.168665 2.022166 1.860119 1.925632 1.991575 2.149843 2.001162 1.805536 2.233149 1.913445 2.016117 2.135253 2.185995 2.036130 2.682986 2.377697 3.205985 2.021757 2.027711 2.419224 2.500482 2.492932 2.377796 2.827731 2.642005 2.486087 2.357301 2.494443 2.554852 2.546790 2.658476 2.567318 2.680673 2.819211 2.676582 2.624566 2.962985 2.675780 2.771801 2.810417 2.818790 2.980292 2.849863 2.902113 2.984235 2.886144 2.937823 2.987546 2.936212 2.845051 2.906409 2.898046 2.872127 2.952280 2.924531 2.789681 2.918243 2.692499 2.881601 2.679240 2.999773 2.791188 2.714739 2.730059 2.810881 2.763358 2.780642 2.835414 2.791892 2.957651 2.937814 3.033970 2.940388 2.989905 2.991682 2.918584 3.076106 2.790626 3.011341 3.106884 3.126814 3.272028 3.010539 2.956779 3.176014 3.665586 5.273427 5.361725 5.486205 16.519549 16.518136 16.578727 34.864956 57.410103 57.405445 57.408551 57.409135 57.413180 57.407297 57.404631 57.409947 57.404870 57.399735 57.384462 57.393518 57.394009 57.401983 57.372225 57.396608 57.399152 57.390054 57.403879 57.385555 57.387527 80.072910 105.843599 105.841879 105.839714 561.933463</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.545669028741D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12022.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T02:54:29.000+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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.018648 -0.286010 -0.222013 -0.225323 -0.057969 -0.071725 -0.458339 -0.019770 -0.375534 -0.388758 -0.363210 -0.452237 -0.472503 0.357567 0.360953 0.323406 0.144208 -0.573205 -0.394937 -0.299780 -0.425919 -0.356844 -0.240809 -0.215325 -0.237008 -0.210403 0.255879 0.233983 0.210009 0.236508 0.187959 0.199738 0.228872 0.247573 0.217143 0.235890 0.216438 0.217224 0.233298 0.231077 0.259349 0.270995 0.268510 0.243589 0.260401 0.234266 0.235945 0.255492</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="93">-10.02323 -9.97260 -9.96533 -9.95616 -9.95239 -9.95107 -9.93169 -9.92624 -9.92410 -9.92247 -9.92187 -9.92117 -9.91725 -9.91316 -9.91264 -9.91260 -9.91205 -9.90909 -9.90845 -9.90048 -9.89899 -9.17264 -6.99834 -6.98464 -6.98446 -0.99461 -0.96353 -0.90629 -0.85567 -0.80279 -0.79165 -0.75924 -0.74013 -0.71633 -0.70440 -0.68747 -0.67571 -0.66710 -0.65947 -0.62370 -0.61712 -0.59796 -0.56867 -0.55370 -0.54473 -0.53299 -0.52698 -0.52005 -0.51410 -0.47725 -0.47446 -0.46102 -0.44753 -0.44497 -0.44013 -0.42946 -0.42596 -0.41883 -0.41173 -0.40170 -0.39999 -0.39677 -0.39185 -0.38564 -0.37850 -0.37648 -0.36988 -0.35704 -0.35068 -0.34605 -0.34208 -0.33274 -0.32994 -0.32819 -0.32159 -0.31954 -0.31497 -0.30852 -0.30633 -0.30158 -0.29631 -0.28565 -0.28306 -0.27913 -0.26148 -0.25394 -0.23820 -0.23380 -0.23183 -0.22680 -0.21946 -0.18804 -0.17419</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.06188 -0.04763 -0.03611 -0.03316 -0.00742 0.03145 0.04226 0.06079 0.07393 0.07721 0.08145 0.08575 0.09128 0.09600 0.09681 0.10395 0.11000 0.11424 0.11591 0.12198 0.12471 0.13005 0.13255 0.13801 0.14147 0.14297 0.15150 0.15203 0.15449 0.15701 0.16356 0.16820 0.17026 0.17591 0.18405 0.19291 0.19869 0.20094 0.20323 0.20722 0.21328 0.21956 0.22460 0.23298 0.23320 0.24399 0.24942 0.25170 0.25306 0.25676 0.26542 0.26626 0.26917 0.27401 0.27938 0.28283 0.28541 0.29211 0.29396 0.29535 0.30310 0.30631 0.30917 0.31650 0.33083 0.33331 0.33973 0.34472 0.34826 0.35058 0.35640 0.35765 0.36191 0.36637 0.36796 0.36878 0.37582 0.38024 0.38067 0.38835 0.39091 0.39797 0.40386 0.41104 0.41216 0.41685 0.42713 0.43102 0.43244 0.43806 0.44144 0.44613 0.45564 0.46023 0.47159 0.47730 0.47919 0.48038 0.49733 0.50608 0.51128 0.52565 0.53531 0.53904 0.54352 0.54477 0.56944 0.57219 0.59340 0.60880 0.61617 0.61916 0.62355 0.63330 0.64927 0.65524 0.67025 0.67694 0.69924 0.71070 0.72167 0.73407 0.75916 0.77313 0.78997 0.80358 0.82178 0.82965 0.85372 0.86573 0.87010 0.87848 0.89005 0.90311 0.91345 0.91428 0.92491 0.93204 0.94301 0.95455 0.95727 0.96848 0.97635 0.98257 0.99808 1.01130 1.01626 1.02487 1.02675 1.03127 1.04273 1.05754 1.07695 1.09082 1.10005 1.11100 1.12672 1.12822 1.14192 1.14633 1.15438 1.15543 1.17490 1.18261 1.19008 1.20580 1.20846 1.21851 1.23086 1.23817 1.25785 1.28611 1.31858 1.33322 1.36891 1.39418 1.42927 1.47415 1.48453 1.51122 1.58085 1.73992 1.83815 1.87585 5.88553 5.91672 5.92129 8.82769 22.26974 22.39012 22.46980 22.50533 22.51859 22.55654 22.57737 22.57913 22.58642 22.59185 22.61136 22.61597 22.63944 22.65565 22.67436 22.68612 22.69287 22.70422 22.70481 22.78458 22.79678 31.53227 41.54192 41.57462 41.60994 217.73071</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="312">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   N  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  H  1S|2S|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>
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                            dataType="xsd:double"
                            dictRef="x:d"
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               </property>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.992E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.438E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.2142439,-4.0972917,-6.1169522,2.9823256,3.3469099,-4.2814465</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H22Cl1N1O3)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.1582174 1.1589328 0.2815168</array>
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               </module>
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                        z3="-0.75196422"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.33397986"
                        y3="3.12923963"
                        z3="0.23120323"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.31474235"
                        y3="-2.35726892"
                        z3="0.49266808"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.9438755"
                        y3="3.56751419"
                        z3="-1.72823859"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.49442328"
                        y3="-3.20010592"
                        z3="-0.84605598"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.03313676"
                        y3="3.92010611"
                        z3="-0.90124661"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.74149887"
                        y3="-3.41742533"
                        z3="-0.22926048"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.07381282"
                        y3="1.60028823"
                        z3="-0.03523519"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.56571143"
                        y3="-1.39101245"
                        z3="-0.64739137"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.05859742"
                        y3="-0.03165079"
                        z3="-1.70900304"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.81234665"
                        y3="-2.29033932"
                        z3="0.10133583"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.35842412"
                        y3="-1.31297042"
                        z3="-1.30718725"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.97216183"
                        y3="1.36567459"
                        z3="-1.0270889"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.35804116"
                        y3="1.84190285"
                        z3="0.59236177"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.9043465"
                        y3="0.58202164"
                        z3="2.20272938"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.37185001"
                        y3="-0.998362"
                        z3="1.49620761"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.44269548"
                        y3="-1.25784829"
                        z3="1.56790741"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.35093427"
                        y3="-1.14059174"
                        z3="0.03686694"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.07652533"
                        y3="1.25312376"
                        z3="0.0607448"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.35761695"
                        y3="1.0750895"
                        z3="1.67957029"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.68992468"
                        y3="1.57793163"
                        z3="2.34937512"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.98491571"
                        y3="0.98032563"
                        z3="2.38886849"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.31579921"
                        y3="2.14335034"
                        z3="-2.05332738"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.11215627"
                        y3="-1.80011385"
                        z3="-1.26805208"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.18554868"
                        y3="3.3894151"
                        z3="0.87124173"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.28280387"
                        y3="-2.47562059"
                        z3="0.98824966"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.70915147"
                        y3="4.16869877"
                        z3="-2.61361855"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.64614259"
                        y3="4.79667565"
                        z3="-1.1379291"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.25206151"
                        y3="-4.38115342"
                        z3="-0.30979879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">349.68259999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H22ClNO3/c22-16-7-8-20-19(11-16)21(18-6-2-1-5-15(18)13-24-20)25-14-17(26-21)12-23-9-3-4-10-23/h1-2,5-8,11,17H,3-4,9-10,12-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,12,13,21,19,26,22,9,10,20,7,18,11,16,24,6,14,15,17,8,1,5,4,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:48ClOOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s2s3;s5;s5;s3s6;s9;s10s12;s8;s8;s14;s4s15;s4s16;s14;s15;s16;s17;s19;s1s20;s21s23;s22s24;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000115685</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Aug-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(C21H22ClNO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.72178"
                        y3="-4.55271"
                        z3="-1.80571"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.56655"
                        y3="0.34617"
                        z3="-0.83238"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.03608"
                        y3="0.61715"
                        z3="1.43842"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.42037"
                        y3="-0.18965"
                        z3="1.36592"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.15297"
                        y3="-0.25263"
                        z3="0.14623"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.80606"
                        y3="0.5254"
                        z3="-0.02158"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.90848"
                        y3="-0.33929"
                        z3="-0.64287"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.60301"
                        y3="0.42722"
                        z3="0.05733"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.16293"
                        y3="-1.28885"
                        z3="-0.20433"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.88379"
                        y3="1.04181"
                        z3="0.04203"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.35136"
                        y3="0.10295"
                        z3="1.38307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.42844"
                        y3="-0.82442"
                        z3="0.55357"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.28793"
                        y3="0.73433"
                        z3="0.63283"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.44651"
                        y3="1.65657"
                        z3="-0.27779"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.39549"
                        y3="-0.89146"
                        z3="-0.01659"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.54964"
                        y3="1.99854"
                        z3="0.55241"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.66548"
                        y3="-1.09937"
                        z3="0.61186"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.87293"
                        y3="1.14206"
                        z3="1.75416"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.15651"
                        y3="2.43514"
                        z3="-1.41821"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.83472"
                        y3="-1.96875"
                        z3="-0.75196"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.33398"
                        y3="3.12924"
                        z3="0.2312"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.31474"
                        y3="-2.35727"
                        z3="0.49267"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.94388"
                        y3="3.56751"
                        z3="-1.72824"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.49442"
                        y3="-3.20011"
                        z3="-0.84606"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.03314"
                        y3="3.92011"
                        z3="-0.90125"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.7415"
                        y3="-3.41743"
                        z3="-0.22926"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.07381"
                        y3="1.60029"
                        z3="-0.03524"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.56571"
                        y3="-1.39101"
                        z3="-0.64739"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.0586"
                        y3="-0.03165"
                        z3="-1.7090"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.81235"
                        y3="-2.29034"
                        z3="0.10134"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.35842"
                        y3="-1.31297"
                        z3="-1.30719"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.97216"
                        y3="1.36568"
                        z3="-1.02709"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.35804"
                        y3="1.8419"
                        z3="0.59236"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.90435"
                        y3="0.58202"
                        z3="2.20273"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.37185"
                        y3="-0.99836"
                        z3="1.49621"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.4427"
                        y3="-1.25785"
                        z3="1.56791"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.35093"
                        y3="-1.14059"
                        z3="0.03687"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.07653"
                        y3="1.25312"
                        z3="0.06075"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.35762"
                        y3="1.07509"
                        z3="1.67957"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.68993"
                        y3="1.57793"
                        z3="2.34938"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.98492"
                        y3="0.98033"
                        z3="2.38887"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.3158"
                        y3="2.14335"
                        z3="-2.05333"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.11216"
                        y3="-1.80011"
                        z3="-1.26805"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.18555"
                        y3="3.38942"
                        z3="0.87124"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.2828"
                        y3="-2.47562"
                        z3="0.98825"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.70915"
                        y3="4.1687"
                        z3="-2.61362"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.64614"
                        y3="4.79668"
                        z3="-1.13793"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.25206"
                        y3="-4.38115"
                        z3="-0.3098"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
               </bondArray>
               <formula concise="C 21 H 22 Cl 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">349.68259999999975</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/C21H22ClNO3/c22-16-7-8-20-19(11-16)21(18-6-2-1-5-15(18)13-24-20)25-14-17(26-21)12-23-9-3-4-10-23/h1-2,5-8,11,17H,3-4,9-10,12-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,12,13,21,19,26,22,9,10,20,7,18,11,16,24,6,14,15,17,8,1,5,4,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:48ClOOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s2s3;s5;s5;s3s6;s9;s10s12;s8;s8;s14;s4s15;s4s16;s14;s15;s16;s17;s19;s1s20;s21s23;s22s24;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s25;s26;/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-25665.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=000115685-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">000115685</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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000395 0.000085 0.127923 0.024986</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.671099e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2470.9793710120</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">724</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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="0.721775"
                                 y3="-4.552711"
                                 z3="-1.805705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.566552"
                                 y3="0.346171"
                                 z3="-0.832383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.036082"
                                 y3="0.617154"
                                 z3="1.438418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.420372"
                                 y3="-0.18965"
                                 z3="1.365919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.152969"
                                 y3="-0.252628"
                                 z3="0.146234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.806055"
                                 y3="0.525398"
                                 z3="-0.021581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.908484"
                                 y3="-0.339288"
                                 z3="-0.642871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.603014"
                                 y3="0.427222"
                                 z3="0.057333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.162926"
                                 y3="-1.288852"
                                 z3="-0.204333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.883794"
                                 y3="1.041805"
                                 z3="0.04203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.351357"
                                 y3="0.102953"
                                 z3="1.383073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.428442"
                                 y3="-0.824418"
                                 z3="0.553567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.287927"
                                 y3="0.734325"
                                 z3="0.632834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.446512"
                                 y3="1.656574"
                                 z3="-0.277791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.395486"
                                 y3="-0.891464"
                                 z3="-0.01659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.549639"
                                 y3="1.998536"
                                 z3="0.552406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.665479"
                                 y3="-1.099374"
                                 z3="0.611856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.872929"
                                 y3="1.142062"
                                 z3="1.754159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.156509"
                                 y3="2.435141"
                                 z3="-1.418207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.834724"
                                 y3="-1.968751"
                                 z3="-0.751964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.33398"
                                 y3="3.12924"
                                 z3="0.231203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.314742"
                                 y3="-2.357269"
                                 z3="0.492668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.943875"
                                 y3="3.567514"
                                 z3="-1.728239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.494423"
                                 y3="-3.200106"
                                 z3="-0.846056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.033137"
                                 y3="3.920106"
                                 z3="-0.901247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.741499"
                                 y3="-3.417425"
                                 z3="-0.22926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.073813"
                                 y3="1.600288"
                                 z3="-0.035235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.565711"
                                 y3="-1.391012"
                                 z3="-0.647391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.058597"
                                 y3="-0.031651"
                                 z3="-1.709003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.812347"
                                 y3="-2.290339"
                                 z3="0.101336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.358424"
                                 y3="-1.31297"
                                 z3="-1.307187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.972162"
                                 y3="1.365675"
                                 z3="-1.027089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.358041"
                                 y3="1.841903"
                                 z3="0.592362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.904347"
                                 y3="0.582022"
                                 z3="2.202729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.37185"
                                 y3="-0.998362"
                                 z3="1.496208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.442695"
                                 y3="-1.257848"
                                 z3="1.567907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.350934"
                                 y3="-1.140592"
                                 z3="0.036867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.076525"
                                 y3="1.253124"
                                 z3="0.060745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.357617"
                                 y3="1.075089"
                                 z3="1.67957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.689925"
                                 y3="1.577932"
                                 z3="2.349375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.984916"
                                 y3="0.980326"
                                 z3="2.388868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.315799"
                                 y3="2.14335"
                                 z3="-2.053327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.112156"
                                 y3="-1.800114"
                                 z3="-1.268052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.185549"
                                 y3="3.389415"
                                 z3="0.871242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.282804"
                                 y3="-2.475621"
                                 z3="0.98825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.709151"
                                 y3="4.168699"
                                 z3="-2.613619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.646143"
                                 y3="4.796676"
                                 z3="-1.137929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.252062"
                                 y3="-4.381153"
                                 z3="-0.309799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">349.68259999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22ClNO3/c22-16-7-8-20-19(11-16)21(18-6-2-1-5-15(18)13-24-20)25-14-17(26-21)12-23-9-3-4-10-23/h1-2,5-8,11,17H,3-4,9-10,12-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,12,13,21,19,26,22,9,10,20,7,18,11,16,24,6,14,15,17,8,1,5,4,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:48ClOOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s2s3;s5;s5;s3s6;s9;s10s12;s8;s8;s14;s4s15;s4s16;s14;s15;s16;s17;s19;s1s20;s21s23;s22s24;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.158119 0.000000 6.141825 2.364981 0.000000 6.031412 4.584234 3.479886 0.000000 6.787040 3.765453 4.469274 7.671186 0.000000 5.946445 1.491942 2.352336 5.454538 2.478203 0.000000 5.681892 2.447532 3.730551 6.641690 1.476123 1.532655 0.000000 5.318341 1.471750 1.504952 3.167086 4.805151 2.412360 3.661754 0.000000 6.917143 4.918780 5.775913 8.794711 1.488849 3.820142 2.485256 6.021581 0.000000 8.132351 4.459494 5.131804 8.498726 1.490141 3.121410 2.505665 5.521142 2.360206 0.000000 6.011771 2.362905 1.480693 4.780723 3.083057 1.535664 2.593197 2.383758 4.357182 3.893321 0.000000 8.401901 6.136195 6.682152 9.902625 2.381311 4.849666 3.749256 7.159206 1.546493 2.475964 5.227321 0.000000 9.112362 5.918755 6.376189 9.779684 2.401854 4.534213 3.768382 6.921747 2.461650 1.554086 5.033012 1.567070 0.000000 6.435448 2.465189 2.452566 3.163297 5.931192 3.453172 4.804450 1.528104 7.236408 6.368124 3.605590 8.298276 7.842278 0.000000 4.130321 2.459035 2.498191 2.550301 5.587484 3.501055 4.384208 1.540263 6.573122 6.570413 3.239301 7.844962 7.880341 2.561899 0.000000 7.198653 3.789274 3.001866 2.491613 7.082208 4.633753 6.056832 2.550191 8.418030 7.512106 4.415995 9.411430 8.927893 1.422341 3.163531 0.000000 4.641996 3.823801 3.247060 1.402167 6.886582 4.799557 5.763778 2.625215 7.873118 7.867711 4.263254 9.098263 9.139276 3.142070 1.432150 3.100645 0.000000 7.051988 4.376491 2.902227 1.491268 7.341241 5.042462 6.431554 2.922795 8.620905 7.944066 4.366010 9.582482 9.238230 2.535391 3.074674 1.510720 2.524268 0.000000 7.012077 2.770546 3.566615 4.445893 6.153221 3.791368 4.982246 2.552511 7.434842 6.368590 4.424439 8.487880 7.906907 1.410963 3.617726 2.452499 4.346371 3.831717 0.000000 2.792844 2.707195 3.481739 3.786318 5.350600 3.705125 4.083951 2.539555 6.060855 6.511169 3.691787 7.467763 7.743155 3.707035 1.419780 4.514607 2.442844 4.484650 4.465612 0.000000 8.365703 4.908242 4.317879 3.508572 8.215757 5.767482 7.194654 3.845687 9.586795 8.480860 5.695402 10.537562 9.923609 2.447520 4.470483 1.413101 4.298019 2.545749 2.818458 5.762153 0.000000 4.101946 4.912107 4.526726 2.339294 7.766353 5.898880 6.640048 3.911058 8.573108 8.886663 5.349579 9.863213 10.089046 4.493865 2.468091 4.422894 1.420580 3.745915 5.592549 2.801882 5.492769 0.000000 8.212039 4.181131 4.729906 5.086270 7.434961 5.121438 6.323489 3.853260 8.741464 7.492004 5.704560 9.725811 9.020210 2.450074 4.807594 2.833723 5.270351 4.344313 1.413624 5.730058 2.442107 6.474161 0.000000 1.829604 4.101693 4.681565 4.202970 6.447116 5.045027 5.254632 3.842945 6.955932 7.711301 4.896701 8.388959 8.844876 4.890047 2.455123 5.485896 2.812464 5.245552 5.674289 1.400104 6.678703 2.411663 6.839659 0.000000 8.828877 5.073018 5.036453 4.709574 8.375503 5.976256 7.315193 4.361721 9.736241 8.476567 6.246004 10.684029 9.969195 2.833664 5.159043 2.457500 5.255457 3.846346 2.448285 6.287602 1.413654 6.436438 1.412349 7.284786 0.000000 2.802381 5.046941 5.135977 3.663877 7.595434 6.022394 6.447349 4.408692 8.186048 8.837614 5.634195 9.561607 9.975508 5.236870 2.870097 5.475440 2.467107 4.973947 6.178860 2.451054 6.589528 1.404891 7.188360 1.408142 7.374007 0.000000 6.986363 2.116622 2.754971 5.945854 2.790899 1.107822 2.197237 2.924048 4.233006 2.865984 2.185304 5.018833 4.353730 3.529120 4.271441 4.677631 5.492521 5.280356 3.611727 4.659542 5.626092 6.706524 4.783101 6.036019 5.675603 6.957178 0.000000 4.705911 2.654932 3.892641 6.428832 2.108352 2.154378 1.106181 3.720676 2.636714 3.430366 2.798101 4.084608 4.473357 5.051962 4.042096 6.252628 5.388516 6.462408 5.393378 3.450750 7.484047 6.067381 6.789078 4.449379 7.721368 5.696285 3.092665 0.000000 5.894111 2.668614 4.461417 7.173364 2.165268 2.174065 1.119737 4.091198 2.876245 2.747684 3.534646 4.135645 4.061957 5.019410 4.841735 6.378710 6.268290 6.968077 4.892519 4.452665 7.390580 7.132693 6.162717 5.613713 7.306030 6.877079 2.536636 1.793828 0.000000 6.275479 5.084269 5.809352 8.590095 2.142209 4.120834 2.825799 6.059143 1.104226 3.333437 4.398767 2.228273 3.407113 7.409128 6.364585 8.532101 7.589263 8.577684 7.763145 5.720223 9.785262 8.136780 9.127339 6.442094 10.056163 7.644619 4.759748 2.533131 3.384470 0.000000 6.907479 5.093155 6.353300 9.245248 2.165613 4.201393 2.718746 6.358374 1.120307 2.755109 5.029803 2.201369 2.969693 7.495666 6.889021 8.772777 8.252961 9.118892 7.516982 6.252472 9.882194 8.919296 8.793178 7.122881 9.897887 8.437974 4.570952 2.870656 2.663163 1.799274 0.000000 8.249512 4.526223 5.632186 8.864545 2.160247 3.426565 2.704309 5.756670 2.785647 1.120587 4.529192 3.068507 2.210245 6.468806 6.831012 7.711861 8.191225 8.326512 6.233566 6.701792 8.584023 9.211012 7.291864 7.918071 8.403914 9.111265 3.072335 3.678927 2.465615 3.829533 2.720807 0.000000 8.511542 4.317696 4.639411 8.076466 2.151312 2.936451 2.895619 5.186487 3.329293 1.104282 3.562207 3.375994 2.225495 5.872338 6.398843 6.909571 7.614547 7.357070 5.899541 6.579750 7.807359 8.747261 6.933763 7.857623 7.821720 8.873503 2.381166 3.898868 3.239605 4.186039 3.816055 1.796263 0.000000 7.023499 3.325241 2.085826 5.445031 3.159448 2.227201 3.155082 3.303566 4.462337 3.709060 1.098700 5.016497 4.658706 4.305334 4.240924 4.956619 5.122624 4.830862 5.090586 4.768560 6.149415 6.229176 6.258952 5.928846 6.719838 6.595001 2.464562 3.528945 4.124383 4.595952 5.276472 4.522977 3.193931 0.000000 5.283871 2.806886 2.143713 4.861726 3.180121 2.194097 2.715010 2.828911 4.165151 4.314008 1.107300 5.146645 5.283506 4.258981 3.155651 5.024961 4.134284 4.760893 5.164819 3.296195 6.386092 4.981753 6.499101 4.306901 7.024459 5.074322 3.096942 2.484853 3.748736 3.930889 4.883725 4.991788 4.219168 1.811170 0.000000 8.577121 6.547009 6.745884 9.922799 2.876537 5.215829 4.268716 7.400224 2.186231 3.169681 5.273297 1.103155 2.206143 8.610461 8.005120 9.617554 9.159584 9.621596 8.961191 7.671246 10.798921 9.877876 10.221705 8.520412 11.076973 9.604322 5.461331 4.467246 4.867630 2.423820 3.073247 3.972322 3.860819 4.938089 5.077986 0.000000 8.955795 6.999564 7.721530 10.894572 3.320756 5.790045 4.565029 8.107018 2.206250 3.293883 6.273245 1.103602 2.236174 9.236785 8.750131 10.399099 10.032988 10.615412 9.342360 8.265174 11.508111 10.744520 10.567655 9.124773 11.589636 10.349493 5.946901 4.840380 4.764658 2.787561 2.409625 3.615513 4.261603 6.109310 6.156245 1.784021 0.000000 9.899739 6.633249 7.272662 10.675670 3.289647 5.321110 4.517014 7.723823 3.192768 2.202970 5.987403 2.231382 1.103778 8.539294 8.739577 9.667492 10.037162 10.093147 8.447918 8.580725 10.579579 11.009084 9.482852 9.701273 10.499690 10.876200 5.015662 5.276396 4.574538 4.205268 3.377565 2.371581 2.831860 5.638253 6.298655 2.996374 2.409512 0.000000 9.692114 6.354342 6.414612 9.864432 2.995734 4.890071 4.392119 7.176473 3.250322 2.203361 5.108385 2.209304 1.103011 8.066834 8.176484 9.025656 9.342621 9.231090 8.240634 8.179675 10.012210 10.331716 9.313437 9.290350 10.145984 10.325707 4.644068 5.086743 4.857040 4.025517 3.952459 3.054493 2.401735 4.510923 5.402841 2.337157 2.931620 1.780202 0.000000 7.978683 5.455127 3.886323 2.040635 8.349597 6.077422 7.494549 4.013304 9.649500 8.894938 5.340770 10.553557 10.159514 3.455588 4.118271 2.169391 3.352078 1.100794 4.620355 5.509032 2.649511 4.367371 4.861488 6.153101 4.060011 5.701093 6.237591 7.545079 8.037645 9.607592 10.178427 9.299318 8.241755 5.684120 5.743409 10.550940 11.603389 11.011802 10.082390 0.000000 7.057228 4.157956 2.198455 2.115609 6.650054 4.515383 5.905776 2.766158 7.935081 7.258829 3.593344 8.798297 8.460739 2.803259 3.104393 2.174455 2.818881 1.103441 4.158914 4.459240 3.330664 4.062456 4.862694 5.308609 4.534968 5.173705 4.768009 5.962409 6.576752 7.882438 8.534909 7.760038 6.648523 3.914034 3.997490 8.758312 9.858413 9.359716 8.373168 1.807138 0.000000 6.712925 2.345016 3.820968 5.174215 5.527085 3.353808 4.306841 2.735411 6.724226 5.713116 4.330297 7.815902 7.267050 2.160553 3.811052 3.435238 4.810349 4.694512 1.093304 4.344215 3.911582 5.977568 2.187363 5.603497 3.445007 6.335097 3.174564 4.771946 4.029359 7.113231 6.685782 5.442470 5.379156 5.047852 5.031671 8.388011 8.598371 7.740042 7.720763 5.575680 4.885865 0.000000 2.925970 2.236699 3.631823 4.691498 4.552262 3.135441 3.216258 2.688706 5.186826 5.706255 3.490809 6.645732 6.940958 3.919025 2.159812 4.982867 3.426419 5.167291 4.423736 1.091498 6.198560 3.892838 5.766322 2.172361 6.538221 3.440658 4.114690 2.563692 3.464594 4.920095 5.268982 5.805165 5.895165 4.575242 3.141778 6.957905 7.384964 7.719482 7.480712 6.241217 5.049913 4.043601 0.000000 9.068690 5.894585 5.022469 3.693225 9.128034 6.700675 8.156045 4.719279 10.508902 9.404884 6.459112 11.424277 10.807407 3.438799 5.186388 2.170807 4.746274 2.748292 3.915009 6.524781 1.096590 5.824603 3.437168 7.322094 2.179771 7.044818 6.572845 8.410603 8.416591 10.668388 10.860267 9.568848 8.687088 6.836750 7.108295 11.620756 12.422060 11.491517 10.824410 2.389977 3.598567 5.008068 7.069516 0.000000 4.980102 5.898599 5.272813 2.472263 8.764300 6.862950 7.677180 4.778489 9.594399 9.863779 6.208760 10.846484 11.053073 5.169376 3.443234 4.817873 2.156726 3.957524 6.299233 3.895448 5.734793 1.093962 7.026335 3.415351 6.785071 2.178290 7.620179 7.124174 8.194164 9.140171 9.978681 10.221132 9.667572 7.007494 5.866466 10.809963 11.748672 11.991587 11.238506 4.316881 4.380136 6.806116 4.986269 5.867009 0.000000 8.814229 4.792009 5.641953 6.144933 7.844066 5.687616 6.747470 4.728232 9.100273 7.765105 6.470745 10.058961 9.289114 3.440326 5.696332 3.929344 6.250668 5.439889 2.177073 6.472919 3.437085 7.403729 1.095635 7.580876 2.178751 8.018740 5.249344 7.283604 6.418153 9.571838 9.039141 7.417140 7.245903 7.008483 7.285723 10.648247 10.830456 9.635398 9.647520 5.938590 5.938573 2.521388 6.383920 4.345582 7.983993 0.000000 9.818803 6.135728 6.094137 5.584234 9.379269 7.015448 8.341843 5.457235 10.747323 9.394210 7.304895 11.659979 10.877686 3.929180 6.219147 3.448063 6.227909 4.724218 3.442917 7.336487 2.179980 7.344903 2.181060 8.286351 1.095523 8.313574 6.644601 8.781528 8.282053 11.104396 10.882952 9.276812 8.705834 7.728599 8.105640 12.073254 12.552569 11.356460 11.039190 4.745895 5.455502 4.355374 7.593377 2.511595 7.603439 2.514747 0.000000 2.944405 6.099385 6.195310 4.517196 8.490416 7.052791 7.375631 5.502064 8.965795 9.783885 6.645637 10.349296 10.865913 6.301998 3.963682 6.475896 3.458844 5.908432 7.216770 3.443649 7.530299 2.178070 8.179525 2.184431 8.325181 1.093587 8.013611 6.549916 7.791043 8.341177 9.195053 10.058747 9.871879 7.585147 6.007121 10.357081 11.092562 11.771240 11.228272 6.540155 6.134649 7.364148 4.347180 7.915048 2.525552 8.988222 9.223538 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H22ClNO3</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="0.529785"
                                 y3="4.611247"
                                 z3="1.16149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.388028"
                                 y3="-0.452857"
                                 z3="0.817021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.205811"
                                 y3="-0.95382"
                                 z3="-1.416704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.518279"
                                 y3="0.107956"
                                 z3="-1.515672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.021737"
                                 y3="-0.249791"
                                 z3="-0.149188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.61984"
                                 y3="-0.822722"
                                 z3="0.060895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.778071"
                                 y3="0.026185"
                                 z3="0.596515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.77329"
                                 y3="-0.55409"
                                 z3="-0.08139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.104358"
                                 y3="0.742672"
                                 z3="0.094984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.649026"
                                 y3="-1.572977"
                                 z3="0.126869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.216427"
                                 y3="-0.542501"
                                 z3="-1.394096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.339417"
                                 y3="0.095083"
                                 z3="-0.573522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.079868"
                                 y3="-1.446622"
                                 z3="-0.466349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.713305"
                                 y3="-1.666215"
                                 z3="0.381916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.462351"
                                 y3="0.819548"
                                 z3="-0.184946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.829278"
                                 y3="-2.023357"
                                 z3="-0.424378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.704669"
                                 y3="1.043826"
                                 z3="-0.861258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.070642"
                                 y3="-1.298643"
                                 z3="-1.727761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.498353"
                                 y3="-2.318839"
                                 z3="1.614269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.8291"
                                 y3="1.93355"
                                 z3="0.426422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.702525"
                                 y3="-3.044011"
                                 z3="0.014438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.256212"
                                 y3="2.352079"
                                 z3="-0.909431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.374608"
                                 y3="-3.342285"
                                 z3="2.042135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.39279"
                                 y3="3.21325"
                                 z3="0.356333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.477618"
                                 y3="-3.710597"
                                 z3="1.24061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.611678"
                                 y3="3.446543"
                                 z3="-0.309062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.803557"
                                 y3="-1.904915"
                                 z3="0.210479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.517556"
                                 y3="1.093319"
                                 z3="0.466153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.890862"
                                 y3="-0.158976"
                                 z3="1.695062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.835989"
                                 y3="1.722688"
                                 z3="-0.337291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.287577"
                                 y3="0.886906"
                                 z3="1.190755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.698969"
                                 y3="-1.769194"
                                 z3="1.229013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.069822"
                                 y3="-2.392637"
                                 z3="-0.333694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.740771"
                                 y3="-1.15856"
                                 z3="-2.137516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.323341"
                                 y3="0.531986"
                                 z3="-1.639375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.399573"
                                 y3="0.398716"
                                 z3="-1.632361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.277166"
                                 y3="0.401893"
                                 z3="-0.079122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.818938"
                                 y3="-1.949267"
                                 z3="0.1813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.135869"
                                 y3="-1.917283"
                                 z3="-1.462328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.911503"
                                 y3="-1.741455"
                                 z3="-2.283297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.16506"
                                 y3="-1.28309"
                                 z3="-2.358047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.645474"
                                 y3="-2.015507"
                                 z3="2.227375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.09551"
                                 y3="1.758672"
                                 z3="0.979487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.563727"
                                 y3="-3.315841"
                                 z3="-0.607616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.206076"
                                 y3="2.481298"
                                 z3="-1.436511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.197927"
                                 y3="-3.846446"
                                 z3="2.998703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.159381"
                                 y3="-4.502989"
                                 z3="1.568457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.047201"
                                 y3="4.44852"
                                 z3="-0.356948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 22 Cl 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">349.68259999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H22ClNO3/c22-16-7-8-20-19(11-16)21(18-6-2-1-5-15(18)13-24-20)25-14-17(26-21)12-23-9-3-4-10-23/h1-2,5-8,11,17H,3-4,9-10,12-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,12,13,21,19,26,22,9,10,20,7,18,11,16,24,6,14,15,17,8,1,5,4,3,2/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,15.3,16.3,18.3,19.3,20.3/rA:48ClOOONCCCCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s2s3;s5;s5;s3s6;s9;s10s12;s8;s8;s14;s4s15;s4s16;s14;s15;s16;s17;s19;s1s20;s21s23;s22s24;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s18;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2196218 0.1315113 0.0936717</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= 20910 NPrTT= 105722 LenC2= 17554 LenP2D= 54030.</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= 312 RedAO= T EigKep= 5.08D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 292 292 292 294 294 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">-1552.01657882171</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.11293572966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096356907952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33479877525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221863045590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.33825887541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003460100162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36213476778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023875892374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36365882141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001524053625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36373060877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071787355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36374302035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012411585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36392489580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181875449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36393193929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007043486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36392763249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004306793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36393318574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005553251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36393330182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36393330346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36393330346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36393330354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1552.36393330355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1552.36393330</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.545668559125e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.580513111120e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.011501247680e+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=      314938 IEndB=      314938 NGot=   939524096 MDV=   939323455</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939323455 LenY=   939225670</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= 939523300 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= 730000000 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= 2.10D-14 1.00D-09 XBig12= 4.38D+02 8.83D+00.</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= 2.10D-14 1.00D-09 XBig12= 1.17D+02 1.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 6.17D-01 9.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 4.09D-04 1.87D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">101 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 7.00D-08 1.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 7.41D-12 1.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.74D-15 4.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 688 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 247.94 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">272.186 -24.821 282.342 -22.087 -5.068 189.280</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">440.469 -54.325 481.807 -83.188 0.956 375.196</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">PT8862S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-29T03:31:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-100.69363 -18.79034 -18.78303 -18.77941 -13.99766 -10.02323 -9.97261 -9.96533 -9.95617 -9.95239 -9.95107 -9.93170 -9.92625 -9.92412 -9.92248 -9.92187 -9.92118 -9.91726 -9.91316 -9.91264 -9.91260 -9.91205 -9.90910 -9.90846 -9.90049 -9.89900 -9.17264 -6.99834 -6.98464 -6.98446 -0.99461 -0.96354 -0.90629 -0.85567 -0.80280 -0.79166 -0.75924 -0.74014 -0.71634 -0.70440 -0.68747 -0.67571 -0.66711 -0.65947 -0.62370 -0.61713 -0.59796 -0.56868 -0.55371 -0.54473 -0.53299 -0.52699 -0.52006 -0.51410 -0.47726 -0.47447 -0.46103 -0.44753 -0.44497 -0.44014 -0.42946 -0.42596 -0.41883 -0.41173 -0.40170 -0.39999 -0.39677 -0.39186 -0.38564 -0.37850 -0.37648 -0.36988 -0.35704 -0.35069 -0.34605 -0.34208 -0.33274 -0.32995 -0.32819 -0.32159 -0.31955 -0.31497 -0.30853 -0.30634 -0.30158 -0.29631 -0.28566 -0.28307 -0.27914 -0.26148 -0.25395 -0.23821 -0.23380 -0.23183 -0.22680 -0.21946 -0.18804 -0.17419</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="214">-0.06188 -0.04763 -0.03611 -0.03317 -0.00742 0.03143 0.04225 0.06078 0.07392 0.07718 0.08144 0.08573 0.09126 0.09598 0.09681 0.10395 0.10998 0.11424 0.11587 0.12197 0.12470 0.13004 0.13253 0.13799 0.14147 0.14297 0.15148 0.15201 0.15448 0.15700 0.16355 0.16818 0.17025 0.17587 0.18404 0.19289 0.19867 0.20092 0.20320 0.20720 0.21325 0.21955 0.22455 0.23294 0.23317 0.24396 0.24930 0.25169 0.25304 0.25673 0.26541 0.26623 0.26911 0.27398 0.27933 0.28279 0.28538 0.29205 0.29393 0.29533 0.30307 0.30627 0.30916 0.31646 0.33080 0.33328 0.33971 0.34470 0.34824 0.35054 0.35635 0.35764 0.36189 0.36633 0.36794 0.36876 0.37577 0.38023 0.38064 0.38835 0.39088 0.39794 0.40384 0.41102 0.41212 0.41682 0.42712 0.43101 0.43243 0.43808 0.44141 0.44616 0.45564 0.46019 0.47155 0.47729 0.47921 0.48033 0.49731 0.50609 0.51130 0.52567 0.53534 0.53903 0.54349 0.54475 0.56942 0.57218 0.59345 0.60880 0.61617 0.61916 0.62349 0.63326 0.64927 0.65525 0.67025 0.67694 0.69922 0.71069 0.72165 0.73406 0.75910 0.77310 0.78998 0.80358 0.82174 0.82964 0.85372 0.86573 0.87011 0.87847 0.89004 0.90313 0.91340 0.91427 0.92490 0.93202 0.94301 0.95453 0.95725 0.96847 0.97634 0.98256 0.99806 1.01130 1.01623 1.02486 1.02676 1.03124 1.04269 1.05753 1.07694 1.09080 1.10003 1.11096 1.12666 1.12819 1.14191 1.14635 1.15437 1.15544 1.17490 1.18260 1.19005 1.20580 1.20842 1.21852 1.23086 1.23815 1.25782 1.28607 1.31857 1.33321 1.36887 1.39415 1.42923 1.47414 1.48452 1.51121 1.58081 1.73991 1.83810 1.87583 5.88547 5.91671 5.92128 8.82768 22.26973 22.39011 22.46979 22.50533 22.51859 22.55654 22.57737 22.57912 22.58641 22.59184 22.61136 22.61596 22.63944 22.65564 22.67435 22.68611 22.69286 22.70421 22.70481 22.78457 22.79677 31.53227 41.54193 41.57461 41.60993 217.73070</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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.079162 -0.332116 -0.265066 -0.260077 -0.097507 -0.042561 -0.420461 0.029082 -0.360365 -0.364753 -0.341377 -0.439019 -0.446305 0.342592 0.318357 0.314144 0.151997 -0.525945 -0.388402 -0.318188 -0.415192 -0.346539 -0.230557 -0.129265 -0.233721 -0.231326 0.238472 0.228145 0.208332 0.233559 0.181731 0.188544 0.219989 0.245642 0.214234 0.231283 0.209205 0.214608 0.226581 0.222006 0.269163 0.276478 0.292142 0.237593 0.257712 0.229742 0.230530 0.256041</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl O O O N 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="26">-0.079162 -0.332116 -0.265066 -0.260077 -0.097507 0.195912 0.016016 0.029082 0.054925 0.043781 0.118499 0.001469 -0.005117 0.342592 0.318357 0.314144 0.151997 -0.034776 -0.111925 -0.026046 -0.177598 -0.088828 -0.000815 -0.129265 -0.003191 0.024715</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">-1.06887536e+00 -1.26836645e+00 -1.13997282e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.72185666e+02 -2.48209001e+01 2.82342079e+02 -2.20872404e+01 -5.06753769e+00 1.89280357e+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">-0.0016 0.0009 0.0018 2.5999 4.7727 9.0035 14.4626 27.3076 32.1280</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">12.2975 27.2777 31.9652 41.4085 62.8111 71.6086 89.1200 103.5536 108.0583 126.9923 147.1760 166.4967 173.8429 184.2018 236.0121 265.5024 291.7268 306.1282 325.5140 329.9641 341.2016 345.9346 347.1230 355.9994 383.2791 452.5082 456.0913 460.2226 482.1665 510.6852 539.5904 566.3351 602.4702 614.9117 624.1712 626.2711 637.9896 638.9062 669.3966 701.2774 716.7302 754.2153 758.0240 765.2582 782.7127 819.2364 825.9185 848.7367 854.6697 856.4067 869.9688 892.7725 899.7969 905.5261 917.5677 928.1256 943.5024 946.7628 949.7896 966.5247 967.8435 970.7477 985.5545 990.5269 999.9778 1026.1025 1042.8703 1063.2372 1072.6902 1084.2998 1095.2556 1110.1055 1118.0794 1123.5268 1141.0352 1152.2181 1164.5975 1173.0903 1179.1231 1193.3111 1196.3203 1198.1316 1214.8402 1220.4990 1226.3652 1238.0144 1239.2238 1251.8698 1257.8442 1285.3098 1286.9330 1292.1132 1296.1560 1300.1615 1323.9067 1344.5353 1355.2492 1365.2424 1372.1437 1385.1951 1387.4703 1393.8148 1441.9495 1449.3264 1460.1664 1465.9407 1467.6374 1475.1011 1479.8762 1480.8222 1481.6859 1498.1000 1563.6571 1594.6034 1604.3858 1615.2335 2844.2889 2853.2996 2867.1848 2989.3778 3001.3556 3013.8489 3025.3018 3031.4738 3032.4167 3036.5713 3046.4382 3069.7897 3094.5997 3106.0996 3122.6214 3124.9821 3136.3090 3157.0856 3157.9133 3174.8248 3178.5304 3188.7998</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
   </module>
</module>
