<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000127317</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.2896"
                        y3="3.3543"
                        z3="0.5309"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.5452"
                        y3="-2.5764"
                        z3="0.8881"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.6242"
                        y3="-2.3827"
                        z3="-0.7132"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.4530"
                        y3="-0.3344"
                        z3="-0.3901"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.0727"
                        y3="-0.7987"
                        z3="0.6668"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.6015"
                        y3="1.9800"
                        z3="-0.8926"/>
                  <atom elementType="C" id="a7" x3="2.8134" y3="0.3668" z3="0.7504"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.1389"
                        y3="0.6249"
                        z3="-1.2946"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.1370"
                        y3="-0.6271"
                        z3="1.7161"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.8359"
                        y3="1.1926"
                        z3="1.5487"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1245"
                        y3="-1.5278"
                        z3="1.0149"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4619"
                        y3="-1.1527"
                        z3="-1.1143"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.1826"
                        y3="1.4563"
                        z3="-0.5241"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.7659"
                        y3="-2.1731"
                        z3="-0.2083"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.5626"
                        y3="2.1844"
                        z3="0.6570"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.8627"
                        y3="-0.0631"
                        z3="-2.4630"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.3235"
                        y3="-1.3956"
                        z3="0.6330"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.4510"
                        y3="-0.5160"
                        z3="0.2302"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.5421"
                        y3="-1.0540"
                        z3="-0.4215"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.3633"
                        y3="0.8297"
                        z3="0.5269"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.5899"
                        y3="-0.2114"
                        z3="-0.7928"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.4110"
                        y3="1.6723"
                        z3="0.1556"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.5243"
                        y3="1.1518"
                        z3="-0.5041"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.0519"
                        y3="1.0589"
                        z3="0.3644"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3972"
                        y3="1.3155"
                        z3="-1.7199"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.9052"
                        y3="-1.2590"
                        z3="2.1824"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.6456"
                        y3="-0.0773"
                        z3="2.5293"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5694"
                        y3="0.5282"
                        z3="2.0246"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.3309"
                        y3="1.7373"
                        z3="2.3557"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.8300"
                        y3="-2.3234"
                        z3="1.7105"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.9487"
                        y3="-1.7324"
                        z3="-1.9051"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.7113"
                        y3="-0.5120"
                        z3="-1.5949"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.6436"
                        y3="2.1939"
                        z3="-1.1925"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.9907"
                        y3="0.8046"
                        z3="-0.1659"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.0187"
                        y3="-2.7255"
                        z3="-0.7910"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.5098"
                        y3="-2.9082"
                        z3="0.1267"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.8601"
                        y3="2.9458"
                        z3="0.2972"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.3391"
                        y3="2.7052"
                        z3="1.2279"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.1582"
                        y3="-0.4928"
                        z3="-3.1817"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.4745"
                        y3="0.6563"
                        z3="-3.0190"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.5252"
                        y3="-0.8601"
                        z3="-2.1075"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.0445"
                        y3="0.1504"
                        z3="0.3288"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.5222"
                        y3="1.2509"
                        z3="1.0701"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.4548"
                        y3="-0.6245"
                        z3="-1.3071"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.7902"
                        y3="-2.8316"
                        z3="-0.5041"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.5700"
                        y3="2.9707"
                        z3="-0.6916"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.4003"
                        y3="1.5850"
                        z3="-1.3708"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
               </bondArray>
               <formula concise="C 17 H 24 Cl 1 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.65379999999976</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/C17H24ClN3O2/c1-10-3-2-4-12-7-11(5-6-21(10)12)20-17(23)13-8-14(18)15(19)9-16(13)22/h8-12,20,22H,2-7,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,10,14,12,9,20,21,8,11,7,18,22,23,19,17,1,6,5,4,3,2/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:47ClO1ONNNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s7;s5s9;s4;s8;s11s12;s10s13;s8;s2s5;s17;s3s18;s18;s19;s1s20;s6s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s21;s3;s6;s6;/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-19600.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=000127317.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000127317</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">22 17 19 45 7 8 12 11 17 42 23 46 47 9 10 24 13 16 25 11 26 27 15 28 29 14 30 14 31 32 15 33 34 35 36 37 38 39 40 41 18 19 20 21 22 43 23 44 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.7276 1.2282 1.3628 0.9699 1.4837 1.4862 1.4752 1.4443 1.3863 1.0143 1.4132 1.0114 1.0113 1.5421 1.5378 1.099 1.5408 1.537 1.0991 1.5258 1.0986 1.0977 1.5188 1.0981 1.0968 1.5245 1.0971 1.5318 1.0947 1.0977 1.5197 1.097 1.0982 1.0968 1.0982 1.0967 1.0955 1.0943 1.0959 1.0957 1.4857 1.3801 1.3808 1.3949 1.3948 1.0862 1.395 1.0878 1.3948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">19 7 7 8 11 11 17 23 23 46 4 4 4 9 9 10 4 4 4 13 13 16 7 7 7 11 11 26 7 7 7 15 15 28 5 5 5 9 9 14 4 4 4 14 14 31 8 8 8 15 15 33 11 11 11 12 12 35 10 10 10 13 13 37 8 8 8 39 39 40 2 2 5 17 17 19 3 3 18 18 18 22 19 19 23 1 1 20 6 6 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">3 4 4 4 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">45 8 12 12 17 42 42 46 47 47 9 10 24 10 24 24 13 16 25 16 25 25 11 26 27 26 27 27 15 28 29 28 29 29 9 14 30 14 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 5 18 18 19 20 20 18 21 21 22 43 43 23 44 44 20 23 23 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">110.6882 111.205 110.4795 111.6738 122.4384 117.1873 119.935 119.7147 120.2082 120.0771 111.4602 111.4808 109.0454 108.2208 108.7783 107.75 110.8887 113.0196 109.2469 107.6184 108.154 107.7521 112.566 109.2581 109.7221 108.6352 109.8185 106.659 111.3478 110.1331 110.0296 109.2639 109.1455 106.807 111.2731 111.6569 107.2409 109.8416 108.3513 108.3437 112.6065 110.463 110.522 106.0546 109.6991 107.2707 111.7651 110.0463 109.9579 108.8356 109.3307 106.7696 112.5669 110.6611 108.8799 109.3178 108.5748 106.6432 109.793 109.8459 110.0974 109.8152 110.0969 107.1551 111.8303 110.7769 111.3275 106.4971 108.4653 107.732 124.871 119.2436 115.8755 119.8168 118.0697 122.1135 121.9225 119.1246 118.9529 118.9357 122.3122 118.7179 119.9925 119.5855 120.422 118.5241 121.4756 120.0003 118.682 121.3129 120.0052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="143">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="143">45 45 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 17 17 17 42 42 42 11 11 42 42 46 46 47 47 4 4 4 10 10 10 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 16 16 16 25 25 25 4 4 4 13 13 13 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 5 9 9 9 30 30 30 4 4 4 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 5 5 17 17 20 20 17 17 19 19 3 3 18 18 18 18 43 43 19 19 44 44 1 1 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="143">3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="143">19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 17 17 17 17 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="143">18 21 9 10 24 9 10 24 13 16 25 13 16 25 14 31 32 14 31 32 9 14 30 9 14 30 2 18 2 18 21 22 21 22 11 26 27 11 26 27 11 26 27 15 28 29 15 28 29 15 28 29 15 33 34 15 33 34 15 33 34 39 40 41 39 40 41 39 40 41 5 14 30 5 14 30 5 14 30 13 37 38 13 37 38 13 37 38 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 10 37 38 10 37 38 10 37 38 19 20 19 20 3 21 3 21 22 43 22 43 23 44 23 44 1 23 1 23 6 22 6 22 6 21 6 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="143">-7.0795 172.8582 -178.2432 -57.1958 61.6493 57.162 178.2094 -62.9455 56.8466 177.7871 -62.2632 -179.2344 -58.2939 61.6558 -57.0664 -175.4339 66.009 178.607 60.2395 -58.3175 -148.346 88.5267 -30.0136 39.2745 -83.8529 157.6069 0.0041 -178.8399 172.1809 -6.6631 -179.9629 0.0418 -0.0521 179.9526 -55.5175 65.2617 -178.1334 -178.4496 -57.6703 58.9346 64.7472 -174.4735 -57.8686 56.1929 -65.177 177.343 179.1124 57.7425 -59.7375 -63.4222 175.2079 57.7279 -56.0762 -177.1233 65.5375 179.8436 58.7966 -58.5426 63.6891 -57.358 -174.6972 69.7094 -171.6597 -51.8031 -167.5117 -48.8809 70.9757 -51.0935 67.5373 -172.6061 -72.9758 51.185 169.3622 165.8884 -69.9507 48.2265 49.5858 173.7466 -68.0761 -54.1915 66.6665 -175.5601 67.6838 -171.4583 -53.6848 -175.8568 -54.9989 62.7746 73.4954 -49.1593 -166.061 -50.4422 -173.0968 70.0015 -168.6242 68.7212 -48.1805 54.6235 178.0297 -65.9956 175.5473 -61.0465 54.9282 -68.9106 54.4956 170.4703 54.4221 -66.4543 175.791 176.1693 55.2928 -62.4618 -67.5528 171.5707 53.8161 -28.9699 151.0811 149.9431 -30.0059 0.0088 -179.9289 179.9557 0.0179 179.9277 -2.2292 -0.02 177.823 -179.952 0.0493 -0.0124 179.9888 -179.9501 0.0166 2.1285 -177.9048 -179.9858 0.0096 0.0129 -179.9917 -0.0507 179.954 179.9835 -0.0117</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="143">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">282</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 90654 LenC2= 15228 LenP2D= 47109.</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= 286 RedAO= T EigKep= 2.68D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 282</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="135">0.00188 0.00297 0.00513 0.00567 0.00647 0.00682 0.00710 0.00843 0.01094 0.01320 0.01511 0.01517 0.01708 0.01861 0.01942 0.02003 0.02107 0.02156 0.02157 0.02169 0.02204 0.02226 0.02273 0.02559 0.02810 0.03309 0.03820 0.03931 0.03972 0.04203 0.04498 0.04558 0.04639 0.04747 0.04879 0.04992 0.05051 0.05170 0.05297 0.05660 0.05684 0.05692 0.05832 0.05967 0.06138 0.06250 0.07193 0.07838 0.07875 0.08121 0.08158 0.08217 0.08381 0.08609 0.09266 0.09366 0.09859 0.11375 0.11747 0.13631 0.14369 0.14829 0.15130 0.15702 0.15786 0.15985 0.15999 0.16004 0.16025 0.16055 0.16089 0.17116 0.17730 0.19278 0.19526 0.20305 0.21331 0.21859 0.22960 0.23618 0.24451 0.24860 0.24959 0.25008 0.26735 0.26766 0.27299 0.28618 0.28626 0.28802 0.28908 0.29187 0.29542 0.29825 0.30769 0.32047 0.33462 0.33749 0.33806 0.33850 0.33884 0.33886 0.33905 0.33922 0.33935 0.34013 0.34033 0.34038 0.34043 0.34082 0.34142 0.34167 0.34197 0.34245 0.34416 0.35086 0.35152 0.36361 0.38253 0.38946 0.39117 0.42843 0.42922 0.43320 0.45446 0.45694 0.45748 0.46085 0.46534 0.47080 0.48442 0.49586 0.63769 0.84330 1.10552</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.66225029D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00031483 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000008 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="283">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000062 0.000009 0.001470 0.000315</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.608191e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">22 17 19 45 7 8 12 11 17 42 23 46 47 9 10 24 13 16 25 11 26 27 15 28 29 14 30 14 31 32 15 33 34 35 36 37 38 39 40 41 18 19 20 21 22 43 23 44 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.837 1.3045 1.3746 1.0453 1.4951 1.504 1.4932 1.4831 1.3717 1.0199 1.3833 1.0175 1.0155 1.5491 1.5438 1.132 1.5472 1.5443 1.1254 1.5401 1.1063 1.1073 1.5387 1.1084 1.1075 1.5472 1.1045 1.538 1.1018 1.1232 1.5396 1.1069 1.1085 1.1045 1.1068 1.1099 1.1064 1.1032 1.1051 1.1055 1.4784 1.445 1.4228 1.4108 1.3922 1.0952 1.4177 1.0942 1.4332</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">19 7 7 8 11 11 17 23 23 46 4 4 4 9 9 10 4 4 4 13 13 16 7 7 7 11 11 26 7 7 7 15 15 28 5 5 5 9 9 14 4 4 4 14 14 31 8 8 8 15 15 33 11 11 11 12 12 35 10 10 10 13 13 37 8 8 8 39 39 40 2 2 5 17 17 19 3 3 18 18 18 22 19 19 23 1 1 20 6 6 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">3 4 4 4 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">45 8 12 12 17 42 42 46 47 47 9 10 24 10 24 24 13 16 25 16 25 25 11 26 27 26 27 27 15 28 29 28 29 29 9 14 30 14 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 39 40 41 40 41 41 5 18 18 19 20 20 18 21 21 22 43 43 23 44 44 20 23 23 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">106.1036 112.3695 110.585 111.5647 122.2182 117.6996 120.0766 120.0757 120.6034 119.3203 110.4982 111.638 109.3419 109.3515 109.0644 106.8497 110.4884 111.7317 109.2313 109.4332 107.458 108.3791 113.5396 107.7133 109.2432 108.0252 110.4993 107.6088 111.5942 108.3584 108.744 109.5627 110.9854 107.4717 109.9286 112.0828 106.2998 108.7619 110.744 109.0158 112.3201 108.7413 110.7984 108.3529 109.4832 106.9672 112.0163 108.4725 108.4619 110.5269 109.7353 107.4965 111.7513 109.6818 108.1691 110.2048 109.0958 107.8328 109.1867 109.7276 110.6546 109.5786 110.7117 106.9525 113.2492 109.4477 109.9503 107.166 108.6389 108.2389 119.3518 120.1683 120.4788 118.3477 123.9737 117.6785 121.339 118.0386 120.6223 120.826 121.3947 117.7786 121.4398 118.0264 120.5335 119.4331 118.2972 122.2693 121.8464 120.9901 117.1634</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="142">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="142">45 45 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 17 17 17 42 42 42 11 11 42 42 46 46 47 47 4 4 4 10 10 10 24 24 24 4 4 4 9 9 9 24 24 24 4 4 4 16 16 16 25 25 25 4 4 4 13 13 13 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 5 5 5 9 9 9 30 30 30 4 4 4 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 2 2 5 5 17 17 20 20 17 17 19 19 3 3 18 18 18 18 43 43 19 19 44 44 1 1 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="142">3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="142">19 19 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 11 11 11 11 11 11 17 17 17 17 23 23 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="142">18 21 9 10 24 9 10 24 13 16 25 13 16 25 14 31 32 14 31 32 9 14 30 9 14 30 2 18 2 18 21 22 21 22 11 26 27 11 26 27 11 26 27 15 28 29 15 28 29 15 28 29 15 33 34 15 33 34 15 33 34 39 40 41 39 40 41 39 40 41 5 14 30 5 14 30 5 14 30 13 37 38 13 37 38 13 37 38 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 10 37 38 10 37 38 10 37 38 19 20 19 20 3 21 3 21 22 43 22 43 23 44 23 44 1 23 1 23 6 22 6 22 6 21 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="142">0.3867 -179.5124 -177.6174 -55.6873 62.3299 56.9927 178.9227 -63.06 55.6139 177.7062 -62.3907 -179.5329 -57.4407 62.4624 -58.5241 -178.4393 64.2693 175.6329 55.7177 -61.5737 -155.0525 83.8631 -35.1484 25.8139 -95.2705 145.718 -1.0665 178.5396 178.0471 -2.3468 179.7869 -0.1043 0.0694 -179.8219 -55.8088 63.7595 -179.634 -179.0755 -59.5071 57.0993 64.4104 -176.0213 -59.4148 55.3673 -65.3481 178.1224 177.956 57.2406 -59.2889 -64.1339 175.1507 58.6212 -56.0264 -178.2928 65.2385 -179.4601 58.2735 -58.1951 63.0592 -59.2072 -175.6759 72.6912 -167.8133 -49.0446 -164.6126 -45.117 73.6516 -47.7115 71.784 -169.4473 -70.6907 52.3674 172.1443 169.9188 -67.023 52.7538 52.448 175.5062 -64.7169 -54.618 65.4955 -176.7156 65.3911 -174.4954 -56.7066 -176.0825 -55.969 61.8199 69.9442 -52.5789 -169.9465 -51.8107 -174.3338 68.2985 -172.6566 64.8203 -52.5473 56.5126 178.7364 -63.0518 176.6533 -61.123 57.0888 -67.019 55.2047 173.4165 55.4325 -64.7725 177.4958 176.5198 56.3148 -61.4169 -65.0956 174.6994 56.9677 -0.7358 179.0997 179.6613 -0.5032 0.2482 -179.8552 -179.5977 0.2988 179.9084 -0.3883 -0.255 179.4482 179.7337 -0.0804 -0.1662 -179.9803 179.85 0.0783 0.1363 -179.6354 -179.9125 -0.0172 -0.103 179.7922 0.1848 -179.7114 179.959</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="142">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.2896"
                                 y3="3.3543"
                                 z3="0.5309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.5452"
                                 y3="-2.5764"
                                 z3="0.8881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.6242"
                                 y3="-2.3827"
                                 z3="-0.7132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.4530"
                                 y3="-0.3344"
                                 z3="-0.3901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.0727"
                                 y3="-0.7987"
                                 z3="0.6668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.6015"
                                 y3="1.9800"
                                 z3="-0.8926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.8134" y3="0.3668" z3="0.7504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.1389"
                                 y3="0.6249"
                                 z3="-1.2946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.1370"
                                 y3="-0.6271"
                                 z3="1.7161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.8359"
                                 y3="1.1926"
                                 z3="1.5487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1245"
                                 y3="-1.5278"
                                 z3="1.0149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4619"
                                 y3="-1.1527"
                                 z3="-1.1143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.1826"
                                 y3="1.4563"
                                 z3="-0.5241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.7659"
                                 y3="-2.1731"
                                 z3="-0.2083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.5626"
                                 y3="2.1844"
                                 z3="0.6570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.8627"
                                 y3="-0.0631"
                                 z3="-2.4630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.3235"
                                 y3="-1.3956"
                                 z3="0.6330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.4510"
                                 y3="-0.5160"
                                 z3="0.2302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.5421"
                                 y3="-1.0540"
                                 z3="-0.4215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.3633"
                                 y3="0.8297"
                                 z3="0.5269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.5899"
                                 y3="-0.2114"
                                 z3="-0.7928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.4110"
                                 y3="1.6723"
                                 z3="0.1556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.5243"
                                 y3="1.1518"
                                 z3="-0.5041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a24"
                                 x3="2.0519"
                                 y3="1.0589"
                                 z3="0.3644">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="3.3972"
                                 y3="1.3155"
                                 z3="-1.7199">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="2.9052"
                                 y3="-1.2590"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="1.6456"
                                 y3="-0.0773"
                                 z3="2.5293">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.5694"
                                 y3="0.5282"
                                 z3="2.0246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.3309"
                                 y3="1.7373"
                                 z3="2.3557">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="0.8300"
                                 y3="-2.3234"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="2.9487"
                                 y3="-1.7324"
                                 z3="-1.9051">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="1.7113"
                                 y3="-0.5120"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a33"
                                 x3="5.6436"
                                 y3="2.1939"
                                 z3="-1.1925">
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                           <atom elementType="H"
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                                 x3="5.9907"
                                 y3="0.8046"
                                 z3="-0.1659">
                              <property dictRef="g:atomicType">
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                                 y3="-2.7255"
                                 z3="-0.7910">
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                           <atom elementType="H"
                                 id="a36"
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                                 y3="-2.9082"
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                           <atom elementType="H"
                                 id="a37"
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                                 y3="2.9458"
                                 z3="0.2972">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.3391"
                                 y3="2.7052"
                                 z3="1.2279">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.1582"
                                 y3="-0.4928"
                                 z3="-3.1817">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                                 y3="0.6563"
                                 z3="-3.0190">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.5252"
                                 y3="-0.8601"
                                 z3="-2.1075">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.0445"
                                 y3="0.1504"
                                 z3="0.3288">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.5222"
                                 y3="1.2509"
                                 z3="1.0701">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.4548"
                                 y3="-0.6245"
                                 z3="-1.3071">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.7902"
                                 y3="-2.8316"
                                 z3="-0.5041">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.5700"
                                 y3="2.9707"
                                 z3="-0.6916">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.4003"
                                 y3="1.5850"
                                 z3="-1.3708">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 24 Cl 1 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.65379999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H24ClN3O2/c1-10-3-2-4-12-7-11(5-6-21(10)12)20-17(23)13-8-14(18)15(19)9-16(13)22/h8-12,20,22H,2-7,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,10,14,12,9,20,21,8,11,7,18,22,23,19,17,1,6,5,4,3,2/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:47ClO1ONNNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s7;s5s9;s4;s8;s11s12;s10s13;s8;s2s5;s17;s3s18;s18;s19;s1s20;s6s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s21;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="286">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  H  1S|2S|25  H  1S|2S|26  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="286">0.74380 1.22406 0.97428 1.00986 1.08415 0.92680 1.80281 1.78445 1.80187 0.22715 0.22826 0.22756 0.92584 0.69662 0.91068 0.95041 0.55635 0.94589 1.13238 0.85932 0.96051 0.85826 1.30072 1.07136 1.05531 0.44264 0.21669 0.39089 1.13219 0.85955 0.94292 0.87862 1.18418 1.02205 1.29148 0.35470 0.24040 0.49469 1.15941 0.83078 0.82723 0.81380 1.04939 1.01752 0.94413 0.19913 0.16219 0.10847 1.15912 0.83113 0.82195 0.71516 0.96812 1.00620 1.15619 0.11657 0.17428 0.44346 1.15903 0.83142 0.80997 0.75987 1.00242 0.98367 1.16641 0.28180 0.22023 0.49421 1.17433 0.81404 0.73033 0.53590 0.88097 0.88073 0.84293 0.08124 0.03868 0.02954 1.17435 0.81408 0.73314 0.52359 0.88682 0.85580 0.85528 0.06341 0.05324 0.01487 1.17423 0.81408 0.72104 0.65191 0.90800 0.89186 0.88845 0.16010 0.12733 0.16447 1.17424 0.81415 0.72392 0.61839 0.89431 0.89912 0.89067 0.13087 0.14291 0.15530 1.17426 0.81410 0.72837 0.57796 0.81685 0.89907 0.91435 0.00641 0.08468 0.08664 1.17426 0.81415 0.73068 0.62175 0.87055 0.89095 0.89783 0.14046 0.12539 0.14451 1.17425 0.81416 0.72479 0.61152 0.88585 0.90343 0.89022 0.15595 0.14403 0.11663 1.17423 0.81412 0.72358 0.62849 0.91871 0.89067 0.87802 0.16018 0.15352 0.10222 1.17423 0.81419 0.72248 0.61739 0.90817 0.89231 0.88589 0.18644 0.14632 0.11328 1.17421 0.81426 0.72537 0.70076 0.91066 0.91905 0.89731 0.21625 0.21826 0.19919 1.17443 0.81395 0.78856 0.21330 0.89340 0.87721 0.76231 0.08026 0.07348 0.17269 1.17412 0.81385 0.74206 0.42644 0.90491 0.91787 0.87560 -0.01113 -0.14771 0.13533 1.17435 0.81384 0.77393 0.27926 0.93995 0.79976 0.83534 0.06523 0.03429 0.12150 1.17431 0.81394 0.74750 0.53239 0.90267 0.92341 0.82150 0.17205 0.06831 0.22044 1.17419 0.81411 0.73993 0.54029 0.91561 0.89987 0.86800 0.24158 0.11837 0.25948 1.17421 0.81394 0.72882 0.71369 0.94617 0.78436 0.91224 0.20856 -0.00651 0.23717 1.17439 0.81399 0.76940 0.25255 0.84587 0.91483 0.81899 -0.13067 -0.27979 0.04864 0.52498 0.30308 0.52290 0.29613 0.51417 0.26501 0.51597 0.26658 0.51593 0.26907 0.51890 0.27885 0.51816 0.20171 0.52183 0.24812 0.52092 0.29599 0.51890 0.28662 0.51587 0.27471 0.51614 0.25847 0.51554 0.26808 0.51927 0.28032 0.52015 0.25754 0.51783 0.26017 0.51389 0.26692 0.51209 0.25617 0.49905 0.18745 0.51756 0.22742 0.51279 0.23346 0.47516 0.14435 0.49247 0.19419 0.49627 0.19029</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6153 3.5096 -1.5738</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1717</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.1216 -150.9589 -143.8493</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.7995 8.7292 1.3071</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.5216 -9.3156 -2.2060 -11.7995 8.7292 1.3071</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-126.4698 -54.7408 3.2774 20.9175 67.1136 -57.8843 15.3714 -24.2924 -13.9736 9.4126</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9572.9072 -2674.7204 -1115.7656 -188.6732 437.3079 67.0525 -32.4311 60.2397 -46.8835 -2181.8457 -1926.0185 -636.1674 -121.6511 55.0598 56.8796</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.386582"
                                 y3="3.562749"
                                 z3="-0.364586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.424655"
                                 y3="-2.599553"
                                 z3="0.434409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.872034"
                                 y3="-2.43097"
                                 z3="-0.089161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.524314"
                                 y3="-0.312723"
                                 z3="-0.38754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.038291"
                                 y3="-0.757244"
                                 z3="0.580654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.904522"
                                 y3="1.90073"
                                 z3="-0.79112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.882081"
                                 y3="0.325481"
                                 z3="0.802214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.267535"
                                 y3="0.680235"
                                 z3="-1.238286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.180659"
                                 y3="-0.742491"
                                 z3="1.678156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.909689"
                                 y3="1.09553"
                                 z3="1.659222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.146747"
                                 y3="-1.586206"
                                 z3="0.909362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.515412"
                                 y3="-1.071832"
                                 z3="-1.184676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.313198"
                                 y3="1.44367"
                                 z3="-0.391144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.820356"
                                 y3="-2.166064"
                                 z3="-0.357054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.674487"
                                 y3="2.138296"
                                 z3="0.825351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.972039"
                                 y3="-0.00272"
                                 z3="-2.430827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.277679"
                                 y3="-1.305069"
                                 z3="0.367696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.439705"
                                 y3="-0.439545"
                                 z3="0.073837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.722532"
                                 y3="-1.065881"
                                 z3="-0.150221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.375456"
                                 y3="0.979953"
                                 z3="0.000463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.862623"
                                 y3="-0.286075"
                                 z3="-0.43727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.512318"
                                 y3="1.731844"
                                 z3="-0.283192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.791725"
                                 y3="1.127863"
                                 z3="-0.512037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.113985"
                                 y3="1.080468"
                                 z3="0.453745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.5413"
                                 y3="1.439082"
                                 z3="-1.64238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.960282"
                                 y3="-1.425485"
                                 z3="2.065022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.707333"
                                 y3="-0.247404"
                                 z3="2.548157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.625249"
                                 y3="0.364855"
                                 z3="2.086645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.379479"
                                 y3="1.575398"
                                 z3="2.5049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.77873"
                                 y3="-2.418976"
                                 z3="1.534562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.024836"
                                 y3="-1.551509"
                                 z3="-2.035725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.742561"
                                 y3="-0.378772"
                                 z3="-1.61358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.817397"
                                 y3="2.184609"
                                 z3="-1.040694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.08225"
                                 y3="0.722276"
                                 z3="-0.049171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.067204"
                                 y3="-2.68932"
                                 z3="-0.97252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.573464"
                                 y3="-2.911208"
                                 z3="-0.036915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.974746"
                                 y3="2.926878"
                                 z3="0.478382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.446271"
                                 y3="2.639373"
                                 z3="1.439671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.273385"
                                 y3="-0.334095"
                                 z3="-3.217729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.676507"
                                 y3="0.708785"
                                 z3="-2.898618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.547667"
                                 y3="-0.878055"
                                 z3="-2.077935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.09538"
                                 y3="0.250774"
                                 z3="0.501859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.436511"
                                 y3="1.518031"
                                 z3="0.16881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.812596"
                                 y3="-0.804399"
                                 z3="-0.599266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.92767"
                                 y3="-2.816106"
                                 z3="0.13981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.823573"
                                 y3="2.914094"
                                 z3="-0.835121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.808872"
                                 y3="1.466729"
                                 z3="-0.949662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 24 Cl 1 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.65379999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H24ClN3O2/c1-10-3-2-4-12-7-11(5-6-21(10)12)20-17(23)13-8-14(18)15(19)9-16(13)22/h8-12,20,22H,2-7,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,10,14,12,9,20,21,8,11,7,18,22,23,19,17,1,6,5,4,3,2/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:47ClO1ONNNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s7;s5s9;s4;s8;s11s12;s10s13;s8;s2s5;s17;s3s18;s18;s19;s1s20;s6s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s21;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.488176 2.482303 5.551832 6.311702 5.361784 6.098665 6.256486 2.106682 2.996725 3.669785 3.798377 4.568112 4.432699 4.938053 5.648766 0.000000 9.833921 8.513558 10.436749 3.461347 6.849342 11.831420 4.653160 2.177779 5.939193 4.903583 6.347158 4.012569 2.638081 5.440055 4.112845 1.105144 7.942614 8.719349 9.952138 8.562260 10.868359 9.608413 10.745011 4.905919 2.582746 6.047372 6.807055 5.106494 5.935095 7.309186 3.589551 4.279022 2.376928 2.878220 6.041742 5.560806 4.384069 4.754044 1.777127 0.000000 10.123098 7.608463 9.751797 2.696478 6.187538 11.854543 4.104767 2.184495 5.046122 4.532589 5.365959 3.167023 2.879348 4.302703 4.276668 1.105483 7.262838 8.283751 9.470372 8.399274 10.555395 9.597708 10.647947 4.694187 3.095859 4.915114 6.045380 4.442906 5.632304 6.177973 2.611514 3.865714 3.244771 2.638697 4.957537 4.140695 4.846273 4.975554 1.794107 1.791139 0.000000 4.883029 3.231009 4.825084 3.586941 1.019891 6.355547 2.803836 4.540860 2.592033 4.074561 2.155441 3.232683 5.426424 3.091015 4.963427 5.696201 2.079408 2.662029 4.090873 2.624525 5.074639 3.978110 5.067649 2.182996 4.228971 3.668921 2.652152 4.800445 4.068428 2.942959 4.274256 2.754018 6.233832 6.030635 3.429634 4.053308 4.712914 5.934385 5.624334 6.551488 6.136532 0.000000 2.875441 4.126157 4.646819 5.317045 2.702131 4.585962 4.524777 5.934472 4.524600 5.566119 4.105841 4.914977 6.773304 4.945328 6.177384 7.080982 2.834550 2.201709 3.464719 1.095211 3.919231 2.135181 3.445758 3.588686 5.297664 5.620648 4.319931 6.461644 5.352977 4.719385 5.846851 4.108683 7.384200 7.563895 5.027228 5.978326 5.600213 7.088383 6.892164 7.788390 7.718020 2.015825 0.000000 5.001260 4.852327 2.582968 9.352243 5.893813 2.713481 8.879086 10.208894 8.311594 10.160379 7.163772 8.352840 11.352551 7.757238 10.984894 10.968393 4.663813 3.458696 2.153690 3.918867 1.094235 3.438562 2.187104 8.215366 9.675570 9.189535 8.171037 10.841120 9.989671 7.113765 8.984530 7.634814 12.016062 12.005028 7.143101 8.664923 10.529758 11.949013 10.430942 11.814238 11.456329 6.101643 5.013356 0.000000 6.415202 1.546848 1.045265 6.940686 3.575160 5.654805 6.637888 8.117544 5.723759 8.022405 4.325014 5.867188 9.291906 4.818006 9.099938 8.770901 2.248919 2.427036 1.944019 3.838544 3.236993 4.604844 4.410725 6.379666 7.945464 6.348878 5.820792 8.423495 8.041088 3.980006 6.462544 5.552120 10.142827 9.681659 4.148780 5.504794 8.985535 10.078432 8.323980 9.782063 8.972502 4.321535 4.583573 3.593883 0.000000 2.565362 7.166762 5.738874 9.899276 6.996616 1.017544 9.228770 10.343265 9.151771 10.211039 8.478284 9.249241 11.242195 9.190550 10.656843 11.295987 6.317694 4.850120 4.552326 4.040868 3.364936 2.654100 2.087993 8.247920 9.514629 10.217577 8.840599 11.145099 9.881499 8.811779 9.983857 8.288266 11.665616 12.131381 8.882564 10.250928 9.885975 11.500414 10.870884 11.890048 12.051145 6.626824 4.712026 3.725982 6.493993 0.000000 4.055575 6.887676 4.955556 10.500341 7.288943 1.015550 9.913934 11.108045 9.622772 11.037735 8.721712 9.666529 12.134952 9.381468 11.639124 11.964237 6.325534 4.875556 4.071697 4.560139 2.668848 3.373683 2.091704 9.040803 10.373363 10.624951 9.364760 11.881599 10.758638 8.879289 10.343650 8.773464 12.646988 12.943960 8.905382 10.393636 10.975325 12.540834 11.454410 12.659288 12.627552 7.159201 5.487793 2.504668 5.881611 1.754651 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3732292 0.1085437 0.0930088</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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18145 NPrTT= 90654 LenC2= 15072 LenP2D= 46471.</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= 286 RedAO= T EigKep= 2.79D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47.</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">-1435.12672328462</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.17138070260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044657417980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.46313143494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.291750732337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1432.99790550273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.465225932212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.31544432141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.317538818680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.61194471758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296500396174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62065656763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008711850052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62149773395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000841166320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62173378611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000236052162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62174623552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012449406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62170676361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039471913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62170593578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000827823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62170749057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001554791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62170754926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62170763960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62170764203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62170764233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62170764241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62170764241</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">-1435.62170764</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.430965686665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.585253997874e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.609389085239e+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=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</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=  41041 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">6.35503832e-01 1.38076484e+00 -6.19189903e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000835647 0.046486172 0.008785523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003625667 -0.077013078 0.013627182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027761072 -0.004481766 -0.020877044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005739301 -0.004275208 0.003141448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013106129 -0.000413349 0.001011338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016652435 -0.008261694 0.006642344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011436496 -0.009157430 0.015627750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019877973 -0.003669186 -0.000822526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001877402 0.001377120 -0.003470187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002576667 0.002040608 -0.000554856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005680117 -0.012276362 0.010724465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002864858 -0.010539954 0.003298691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001754442 0.002422892 -0.000145284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006760956 -0.003296675 -0.004440981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003276051 0.003022775 0.002574194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005704647 -0.003276114 -0.001936226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006564130 0.068128299 -0.015851866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047554386 -0.004773083 0.017092520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023441633 -0.002926222 -0.009516749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012420345 0.024191510 -0.002384244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004503202 -0.014563006 -0.004169780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018107614 -0.025950998 0.004053229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041736658 0.020837630 -0.017200778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012357710 0.012814694 -0.005509642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010299654 0.010940084 -0.005307947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005009476 -0.002489949 -0.000253460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002627192 0.004129736 0.003552062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002469422 -0.006511403 0.001127763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005977448 0.000960695 0.005360327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004430594 -0.004257255 0.002515499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004856555 0.000858229 -0.004845682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011190526 0.009032595 -0.007509263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001787744 0.002207814 -0.007129261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003131975 -0.006289667 0.000850036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004927781 -0.002281388 -0.002013721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004534962 -0.003054034 0.002413120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005101438 0.005990028 -0.002631775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004605793 0.004975838 0.003682955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003191240 -0.003980904 -0.005012524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002608419 0.005535812 -0.001110832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002799824 -0.004496222 0.003493873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002400168 0.004431426 -0.002833767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003384369 0.000858995 0.003284479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002796588 -0.002134588 -0.002035423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017569202 -0.014859000 0.015477284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001175829 0.004694326 0.000455839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002458517 -0.000708745 -0.001228101</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077013078</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013786115</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">-1435.65755259624</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65757246492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019868683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65757183291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000632010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65757260330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000770387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65757260881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65757261705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65757261738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65757261742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65757261750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-1435.65757262</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">1.429499765263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.517550690621e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.576473731778e+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=854289633.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267464 IEndB=      267464 NGot=   939524096 MDV=    97054272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054272 LenY=    96972035</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=  41041 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="286">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="286">-100.712449 -18.759857 -18.745331 -14.031423 -14.024127 -13.989878 -10.011023 -9.975483 -9.972236 -9.963630 -9.941936 -9.933198 -9.931507 -9.927559 -9.921153 -9.916184 -9.903783 -9.901378 -9.894751 -9.894359 -9.892238 -9.890807 -9.883704 -9.191377 -7.016872 -7.003681 -7.003113 -0.965666 -0.936387 -0.864321 -0.856605 -0.840625 -0.797044 -0.761776 -0.735326 -0.725870 -0.699596 -0.684616 -0.666545 -0.662468 -0.618625 -0.599104 -0.579509 -0.570064 -0.557452 -0.550702 -0.533988 -0.512029 -0.500576 -0.495150 -0.488785 -0.475063 -0.442909 -0.439278 -0.427333 -0.425255 -0.416085 -0.406570 -0.402519 -0.397227 -0.391896 -0.388623 -0.381987 -0.376924 -0.372497 -0.365153 -0.355513 -0.350426 -0.347958 -0.339541 -0.326605 -0.324922 -0.324559 -0.321825 -0.316581 -0.307847 -0.297399 -0.293904 -0.292977 -0.292329 -0.283994 -0.282748 -0.267705 -0.262767 -0.258392 -0.224211 -0.216504 -0.197727 -0.185968 -0.169736 -0.069388 -0.031834 -0.026320 0.017167 0.034554 0.056839 0.074708 0.083957 0.085532 0.095079 0.100421 0.102645 0.106924 0.110665 0.115287 0.119941 0.122403 0.128808 0.130392 0.135029 0.144001 0.146492 0.150548 0.151941 0.158536 0.160558 0.168260 0.176563 0.177723 0.179014 0.185238 0.188827 0.193808 0.193905 0.202100 0.204367 0.206971 0.212514 0.219058 0.221632 0.228686 0.232378 0.233865 0.242821 0.250407 0.251507 0.255902 0.259257 0.263581 0.273847 0.282602 0.287321 0.298219 0.301544 0.304879 0.306386 0.322248 0.325985 0.329120 0.344634 0.347490 0.348330 0.352894 0.358422 0.362594 0.368423 0.373770 0.377605 0.383195 0.386340 0.387842 0.391422 0.396073 0.400010 0.409464 0.412467 0.421835 0.431088 0.439885 0.441762 0.449268 0.451484 0.455576 0.468343 0.481624 0.483782 0.489869 0.490653 0.501248 0.503570 0.517731 0.524445 0.533704 0.536577 0.543734 0.553433 0.557284 0.564563 0.599760 0.613597 0.622292 0.640038 0.651639 0.658374 0.671063 0.678498 0.686490 0.697315 0.699144 0.727959 0.746886 0.765518 0.787946 0.795317 0.803849 0.814515 0.827210 0.837056 0.847399 0.865577 0.878438 0.881950 0.894061 0.928331 0.946039 0.951800 0.961420 0.975288 0.985941 0.990116 0.994407 1.003332 1.013205 1.027373 1.038012 1.045220 1.070880 1.071504 1.077545 1.084753 1.086104 1.099648 1.110809 1.128719 1.136568 1.147397 1.154799 1.171665 1.179121 1.182798 1.194837 1.199265 1.201464 1.222362 1.247548 1.262440 1.293045 1.321413 1.340605 1.388332 1.396397 1.435314 1.442394 1.461288 1.514663 1.549026 1.616140 1.709637 1.789008 5.869265 5.905121 5.916522 8.823645 22.255453 22.458848 22.498081 22.553476 22.566213 22.576963 22.597465 22.611832 22.615063 22.652089 22.675029 22.680456 22.685773 22.689753 22.695818 22.702940 22.780140 31.478784 31.522793 31.580105 41.563115 41.569451 217.727576</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">137.016917 29.115911 29.117656 22.044600 22.046628 22.048889 15.957061 15.957032 15.956205 15.955381 15.959092 15.959040 15.953959 15.959845 15.952928 15.957658 15.953472 15.955677 15.956911 15.957567 15.956254 15.956990 15.956126 21.398263 20.479695 20.496734 20.498078 2.371458 2.559342 1.861619 1.921267 1.825488 2.215059 2.145759 1.456267 1.441243 1.563905 1.646538 1.632484 1.912224 1.453073 1.649225 1.466414 1.455277 1.573899 1.601121 1.407925 1.440187 1.534931 1.161645 1.564821 1.623768 1.335153 1.375435 1.245084 1.196892 1.668056 1.200505 1.172642 1.290963 1.119565 1.103673 1.411899 1.408456 1.497724 1.993060 1.316432 1.404744 1.622075 1.151473 1.292331 1.374805 1.252176 1.454602 1.295862 1.200674 1.576893 2.189854 1.555344 1.196476 1.155736 2.369698 1.488016 1.762032 1.516831 2.005176 2.469644 1.681980 1.748436 1.639977 1.817944 1.757604 2.659101 1.956279 1.420713 1.358748 1.095706 1.295957 1.281382 1.634819 1.171911 1.338660 1.266495 1.255797 1.927286 1.626450 1.230316 1.222070 1.028098 1.418833 1.357941 1.200411 1.353940 1.386732 1.434077 1.278348 1.530155 1.506014 1.447040 1.334372 1.295579 1.376477 1.432836 1.276550 1.740583 1.350911 1.479984 1.501732 1.510930 1.718495 1.410103 1.573290 1.409698 1.361849 1.673968 1.696753 1.732659 1.708680 1.554104 1.708688 1.489107 1.677638 1.459686 1.372341 1.337144 1.317670 1.867239 1.885275 1.508692 1.679455 1.568691 1.812591 1.714820 1.865287 1.830236 2.165404 2.385923 2.102439 1.745967 2.034295 1.982305 1.902096 2.186726 2.071243 1.974778 2.059658 2.126752 2.291874 2.392133 2.115087 2.496193 2.024367 2.002006 2.365162 2.330137 2.123796 2.284714 1.952474 2.193062 2.072514 2.004842 1.826737 1.938201 2.659039 2.268345 1.941484 2.429781 2.278579 2.673194 2.163562 2.415493 1.906975 2.407790 2.797688 2.811456 2.255379 2.380738 2.730214 2.678070 2.530917 2.375301 2.482561 2.586090 2.342063 2.755710 2.643626 2.547936 2.574205 2.753881 2.752909 2.715783 2.969385 2.829952 2.749887 2.918258 2.761038 2.984916 2.809994 2.933326 2.832155 2.894673 2.998680 3.079187 2.947589 2.865282 2.931328 2.730872 2.955504 2.930749 2.791062 2.833822 2.767813 2.906721 2.909316 2.899297 2.804571 2.800118 2.710142 2.731906 2.759236 2.840798 2.787721 2.761366 2.885222 3.086229 2.864237 2.979534 2.822419 2.901698 2.895470 3.155824 3.556075 2.833287 3.003244 3.179773 3.580021 4.239316 5.249216 5.125455 16.518257 16.578816 16.515274 34.871125 57.411384 57.413690 57.408559 57.418207 57.408535 57.416002 57.401407 57.409196 57.405143 57.384749 57.369532 57.390846 57.384240 57.390165 57.394453 57.397694 57.382640 80.071118 80.072189 80.071369 105.841345 105.846900 561.950488</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.429499765263D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8288.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jul  6 19:31:37 2017</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.020847 -0.288092 -0.400764 -0.112042 -0.392172 -0.709031 -0.008692 0.025427 -0.501465 -0.443874 -0.102679 -0.410541 -0.420833 -0.443738 -0.460703 -0.775322 0.150407 0.168656 0.162559 -0.376509 -0.571444 -0.512660 0.771803 0.171949 0.180969 0.220823 0.217447 0.214998 0.202247 0.280137 0.230044 0.183088 0.194479 0.209417 0.225395 0.216378 0.200413 0.222305 0.221995 0.219188 0.231749 0.313492 0.255017 0.253757 0.380495 0.313339 0.313436</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="85">-13.98988 -10.01102 -9.97548 -9.97224 -9.96363 -9.94194 -9.93320 -9.93151 -9.92756 -9.92115 -9.91618 -9.90378 -9.90138 -9.89475 -9.89436 -9.89224 -9.89081 -9.88370 -9.19138 -7.01687 -7.00368 -7.00311 -0.96567 -0.93639 -0.86432 -0.85661 -0.84062 -0.79704 -0.76178 -0.73533 -0.72587 -0.69960 -0.68462 -0.66654 -0.66247 -0.61863 -0.59910 -0.57951 -0.57006 -0.55745 -0.55070 -0.53399 -0.51203 -0.50058 -0.49515 -0.48878 -0.47506 -0.44291 -0.43928 -0.42733 -0.42525 -0.41608 -0.40657 -0.40252 -0.39723 -0.39190 -0.38862 -0.38199 -0.37692 -0.37250 -0.36515 -0.35551 -0.35043 -0.34796 -0.33954 -0.32660 -0.32492 -0.32456 -0.32183 -0.31658 -0.30785 -0.29740 -0.29390 -0.29298 -0.29233 -0.28399 -0.28275 -0.26770 -0.26277 -0.25839 -0.22421 -0.21650 -0.19773 -0.18597 -0.16974</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.06939 -0.03183 -0.02632 0.01717 0.03455 0.05684 0.07471 0.08396 0.08553 0.09508 0.10042 0.10264 0.10692 0.11066 0.11529 0.11994 0.12240 0.12881 0.13039 0.13503 0.14400 0.14649 0.15055 0.15194 0.15854 0.16056 0.16826 0.17656 0.17772 0.17901 0.18524 0.18883 0.19381 0.19391 0.20210 0.20437 0.20697 0.21251 0.21906 0.22163 0.22869 0.23238 0.23386 0.24282 0.25041 0.25151 0.25590 0.25926 0.26358 0.27385 0.28260 0.28732 0.29822 0.30154 0.30488 0.30639 0.32225 0.32598 0.32912 0.34463 0.34749 0.34833 0.35289 0.35842 0.36259 0.36842 0.37377 0.37761 0.38319 0.38634 0.38784 0.39142 0.39607 0.40001 0.40946 0.41247 0.42183 0.43109 0.43988 0.44176 0.44927 0.45148 0.45558 0.46834 0.48162 0.48378 0.48987 0.49065 0.50125 0.50357 0.51773 0.52445 0.53370 0.53658 0.54373 0.55343 0.55728 0.56456 0.59976 0.61360 0.62229 0.64004 0.65164 0.65837 0.67106 0.67850 0.68649 0.69731 0.69914 0.72796 0.74689 0.76552 0.78795 0.79532 0.80385 0.81452 0.82721 0.83706 0.84740 0.86558 0.87844 0.88195 0.89406 0.92833 0.94604 0.95180 0.96142 0.97529 0.98594 0.99012 0.99441 1.00333 1.01321 1.02737 1.03801 1.04522 1.07088 1.07150 1.07755 1.08475 1.08610 1.09965 1.11081 1.12872 1.13657 1.14740 1.15480 1.17167 1.17912 1.18280 1.19484 1.19926 1.20146 1.22236 1.24755 1.26244 1.29305 1.32141 1.34060 1.38833 1.39640 1.43531 1.44239 1.46129 1.51466 1.54903 1.61614 1.70964 1.78901 5.86927 5.90512 5.91652 8.82365 22.25545 22.45885 22.49808 22.55348 22.56621 22.57696 22.59747 22.61183 22.61506 22.65209 22.67503 22.68046 22.68577 22.68975 22.69582 22.70294 22.78014 31.47878 31.52279 31.58010 41.56311 41.56945 217.72758</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="286">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.080042 -0.385030 -0.412188 -0.120669 -0.414844 -0.682703 -0.005916 0.028314 -0.507886 -0.420147 -0.064030 -0.388794 -0.412295 -0.434114 -0.439541 -0.763467 0.238293 0.180176 0.151276 -0.311742 -0.566628 -0.425480 0.689928 0.149763 0.171220 0.216604 0.214691 0.204339 0.195990 0.274415 0.226772 0.179632 0.190875 0.203114 0.234830 0.210515 0.193063 0.218182 0.220711 0.214948 0.228781 0.308242 0.214607 0.250880 0.384834 0.322278 0.318244</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.20063894e-01 1.50738866e+00 -1.62104490e-01</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.921E-9</scalar>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.2543704,-10.1062069,-3.1481635,-9.5488861,4.1889791,-0.3084159</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H24Cl1N3O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5200639 1.5073887 -0.1621045</array>
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               </module>
            </module>
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                        id="a1"
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000047061 0.000004493 -0.000000320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000029715 0.000019855 -0.000019728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000031393 -0.000007862 -0.000006359</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001338 -0.000000405 0.000006060</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.40" size="3">0.000003675 -0.000000563 0.000011389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000008738 -0.000001418 -0.000008580</array>
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                        <array dataType="xsd:double" id="a1.42" size="3">-0.000007145 0.000003210 -0.000006457</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000005061 -0.000004870 -0.000008594</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.42465534"
                        y3="-2.59955251"
                        z3="0.4344091"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.87203386"
                        y3="-2.43097039"
                        z3="-0.08916087"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.52431399"
                        y3="-0.31272336"
                        z3="-0.38753985"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.03829121"
                        y3="-0.75724439"
                        z3="0.58065414"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.90452186"
                        y3="1.90073004"
                        z3="-0.79111951"/>
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                        id="a7"
                        x3="2.88208097"
                        y3="0.32548118"
                        z3="0.80221407"/>
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                        id="a8"
                        x3="4.26753471"
                        y3="0.68023473"
                        z3="-1.23828572"/>
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                        id="a9"
                        x3="2.18065907"
                        y3="-0.74249122"
                        z3="1.67815596"/>
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                        id="a10"
                        x3="3.90968863"
                        y3="1.09553001"
                        z3="1.65922224"/>
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                        x3="1.14674748"
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                        z3="0.90936172"/>
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                        x3="2.51541175"
                        y3="-1.07183152"
                        z3="-1.18467593"/>
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                        y3="1.44366994"
                        z3="-0.39114424"/>
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                        y3="-2.16606367"
                        z3="-0.35705381"/>
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                        z3="2.50489978"/>
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                        z3="-1.04069442"/>
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                        id="a34"
                        x3="6.08224983"
                        y3="0.72227615"
                        z3="-0.04917148"/>
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                        id="a35"
                        x3="1.0672041"
                        y3="-2.68932032"
                        z3="-0.97251962"/>
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                        id="a36"
                        x3="2.57346449"
                        y3="-2.91120824"
                        z3="-0.03691545"/>
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                        id="a37"
                        x3="3.9747457"
                        y3="2.92687806"
                        z3="0.47838216"/>
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                        id="a38"
                        x3="5.44627062"
                        y3="2.63937327"
                        z3="1.43967124"/>
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                        id="a39"
                        x3="4.27338505"
                        y3="-0.33409484"
                        z3="-3.2177293"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.67650684"
                        y3="0.70878474"
                        z3="-2.8986177"/>
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                        id="a41"
                        x3="5.54766741"
                        y3="-0.878055"
                        z3="-2.07793531"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.09538029"
                        y3="0.25077373"
                        z3="0.50185913"/>
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                        id="a43"
                        x3="-1.43651074"
                        y3="1.51803068"
                        z3="0.16881022"/>
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                        id="a44"
                        x3="-5.8125956"
                        y3="-0.80439887"
                        z3="-0.59926589"/>
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                        id="a45"
                        x3="-2.92767023"
                        y3="-2.81610621"
                        z3="0.13980973"/>
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                        id="a46"
                        x3="-5.82357316"
                        y3="2.91409424"
                        z3="-0.83512075"/>
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                        id="a47"
                        x3="-6.80887168"
                        y3="1.46672877"
                        z3="-0.94966201"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.65379999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H24ClN3O2/c1-10-3-2-4-12-7-11(5-6-21(10)12)20-17(23)13-8-14(18)15(19)9-16(13)22/h8-12,20,22H,2-7,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,10,14,12,9,20,21,8,11,7,18,22,23,19,17,1,6,5,4,3,2/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:47ClO1ONNNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s7;s5s9;s4;s8;s11s12;s10s13;s8;s2s5;s17;s3s18;s18;s19;s1s20;s6s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s21;s3;s6;s6;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000127317</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H24ClN3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.38658"
                        y3="3.56275"
                        z3="-0.36459"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.42466"
                        y3="-2.59955"
                        z3="0.43441"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.87203"
                        y3="-2.43097"
                        z3="-0.08916"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.52431"
                        y3="-0.31272"
                        z3="-0.38754"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.03829"
                        y3="-0.75724"
                        z3="0.58065"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.90452"
                        y3="1.90073"
                        z3="-0.79112"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.88208"
                        y3="0.32548"
                        z3="0.80221"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.26754"
                        y3="0.68024"
                        z3="-1.23829"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.18066"
                        y3="-0.74249"
                        z3="1.67816"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.90969"
                        y3="1.09553"
                        z3="1.65922"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.14675"
                        y3="-1.58621"
                        z3="0.90936"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.51541"
                        y3="-1.07183"
                        z3="-1.18468"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.3132"
                        y3="1.44367"
                        z3="-0.39114"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.82036"
                        y3="-2.16606"
                        z3="-0.35705"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.67449"
                        y3="2.1383"
                        z3="0.82535"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.97204"
                        y3="-0.00272"
                        z3="-2.43083"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.27768"
                        y3="-1.30507"
                        z3="0.3677"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.43971"
                        y3="-0.43955"
                        z3="0.07384"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.72253"
                        y3="-1.06588"
                        z3="-0.15022"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.37546"
                        y3="0.97995"
                        z3="0.00046"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.86262"
                        y3="-0.28608"
                        z3="-0.43727"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.51232"
                        y3="1.73184"
                        z3="-0.28319"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.79173"
                        y3="1.12786"
                        z3="-0.51204"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.11399"
                        y3="1.08047"
                        z3="0.45375"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5413"
                        y3="1.43908"
                        z3="-1.64238"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.96028"
                        y3="-1.42549"
                        z3="2.06502"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.70733"
                        y3="-0.2474"
                        z3="2.54816"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.62525"
                        y3="0.36486"
                        z3="2.08664"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.37948"
                        y3="1.5754"
                        z3="2.5049"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.77873"
                        y3="-2.41898"
                        z3="1.53456"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.02484"
                        y3="-1.55151"
                        z3="-2.03573"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.74256"
                        y3="-0.37877"
                        z3="-1.61358"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.8174"
                        y3="2.18461"
                        z3="-1.04069"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.08225"
                        y3="0.72228"
                        z3="-0.04917"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.0672"
                        y3="-2.68932"
                        z3="-0.97252"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.57346"
                        y3="-2.91121"
                        z3="-0.03692"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.97475"
                        y3="2.92688"
                        z3="0.47838"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.44627"
                        y3="2.63937"
                        z3="1.43967"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.27339"
                        y3="-0.3341"
                        z3="-3.21773"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.67651"
                        y3="0.70879"
                        z3="-2.89862"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.54767"
                        y3="-0.87806"
                        z3="-2.07794"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.09538"
                        y3="0.25077"
                        z3="0.50186"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.43651"
                        y3="1.51803"
                        z3="0.16881"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.8126"
                        y3="-0.8044"
                        z3="-0.59927"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.92767"
                        y3="-2.81611"
                        z3="0.13981"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.82357"
                        y3="2.91409"
                        z3="-0.83512"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.80887"
                        y3="1.46673"
                        z3="-0.94966"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a45" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
               </bondArray>
               <formula concise="C 17 H 24 Cl 1 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.65379999999976</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/C17H24ClN3O2/c1-10-3-2-4-12-7-11(5-6-21(10)12)20-17(23)13-8-14(18)15(19)9-16(13)22/h8-12,20,22H,2-7,19H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,10,14,12,9,20,21,8,11,7,18,22,23,19,17,1,6,5,4,3,2/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:47ClO1ONNNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s7;s5s9;s4;s8;s11s12;s10s13;s8;s2s5;s17;s3s18;s18;s19;s1s20;s6s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s21;s3;s6;s6;/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-22620.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=000127317-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000127317</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000467 0.000108 0.083318 0.025148</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.709411e-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">2075.9196016389</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">660</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-3.386582"
                                 y3="3.562749"
                                 z3="-0.364586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.424655"
                                 y3="-2.599553"
                                 z3="0.434409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.872034"
                                 y3="-2.43097"
                                 z3="-0.089161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.524314"
                                 y3="-0.312723"
                                 z3="-0.38754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.038291"
                                 y3="-0.757244"
                                 z3="0.580654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.904522"
                                 y3="1.90073"
                                 z3="-0.79112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.882081"
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                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 24 Cl 1 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.65379999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H24ClN3O2/c1-10-3-2-4-12-7-11(5-6-21(10)12)20-17(23)13-8-14(18)15(19)9-16(13)22/h8-12,20,22H,2-7,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,10,14,12,9,20,21,8,11,7,18,22,23,19,17,1,6,5,4,3,2/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:47ClO1ONNNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s7;s5s9;s4;s8;s11s12;s10s13;s8;s2s5;s17;s3s18;s18;s19;s1s20;s6s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s21;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.415096 2.561166 0.000000 8.430193 4.823381 7.234089 2.751623 3.411940 9.889692 2.160250 4.129747 1.106326 2.724255 2.156453 3.299018 4.449833 2.777470 4.144372 5.126801 4.566807 5.839243 7.049583 6.206338 8.292018 7.574786 8.558880 3.097133 4.721033 0.000000 6.996378 4.450830 6.546201 3.453115 2.679218 8.585196 2.180951 4.663936 1.107272 2.728378 2.189131 3.907264 4.949897 3.483430 4.178951 5.958897 3.844914 4.832919 6.118381 4.966519 7.216550 6.259290 7.313953 2.513001 4.875271 1.786386 0.000000 8.967971 6.936781 9.206225 2.791552 5.027496 11.023453 2.165629 3.358957 2.714608 1.108423 4.158438 4.149340 2.788647 4.499404 2.176782 4.545649 6.370870 7.389995 8.759910 7.330782 9.839389 8.585149 9.798711 3.079758 4.029210 2.444974 3.016967 0.000000 7.613350 6.693045 8.681277 3.457194 4.563452 9.857092 2.169985 3.949861 2.737386 1.107505 4.186475 4.622490 3.484780 4.961873 2.194262 5.421080 5.878252 6.620647 8.028984 6.304446 8.947273 7.436047 8.721856 2.460420 4.152674 3.061783 2.473975 1.786699 0.000000 7.532438 2.469383 4.926076 3.958410 2.082983 8.290628 3.534468 5.428218 2.190120 4.708524 1.104453 3.496443 6.260174 2.174203 6.037270 6.256712 2.613653 4.050949 4.993067 4.884165 6.345254 6.240723 6.913653 3.898356 5.710461 2.455113 2.570098 4.780190 4.864203 0.000000 8.369864 5.195953 7.220068 2.121458 4.105976 9.654037 3.405491 2.675984 3.893592 4.630595 3.493130 1.101766 4.112462 2.155548 4.951946 2.519217 4.934450 5.962208 7.022673 6.302183 8.146680 7.522377 8.402338 3.735561 3.060243 4.103191 4.944540 4.819513 5.524545 4.306326 0.000000 6.588147 4.376915 6.169201 2.163835 2.851199 8.021873 2.762343 2.763663 3.340621 4.192999 2.859743 1.123205 4.191073 2.186166 4.569486 3.352437 3.728985 4.510257 5.699191 4.627022 6.709751 5.817077 6.795604 2.557571 2.557515 4.013797 4.163959 4.749162 4.843569 3.873267 1.788225 0.000000 9.331110 8.804059 10.774695 3.452754 6.750730 11.728012 3.933033 2.168930 5.402400 3.480659 6.311635 4.639854 1.106852 5.947441 2.188724 2.726079 8.031284 8.735451 10.117750 8.346139 10.978671 9.371360 10.674721 4.143397 2.469505 5.553499 5.973874 3.809589 4.345782 7.294731 4.769388 4.848031 0.000000 9.890731 8.223261 10.441855 2.780064 6.328245 12.067392 3.335174 2.170012 4.511276 2.788897 5.532365 4.150967 1.108511 5.157620 2.179839 2.725889 7.645421 8.601667 9.967019 8.461776 10.998074 9.650375 10.891376 4.016012 3.083594 4.339283 5.179410 2.610041 3.815241 6.364197 4.297008 4.742635 1.786528 0.000000 7.700270 2.863017 5.024255 3.468113 2.714293 8.349038 3.941127 4.654745 3.472176 5.415799 2.182812 2.181418 5.953828 1.104461 6.288935 4.959054 3.034931 4.295901 5.123797 5.124663 6.420664 6.402647 7.007851 4.164287 4.859379 3.795746 4.332192 5.598764 5.968826 2.538063 2.501468 2.491124 6.806186 6.135328 0.000000 8.805773 4.037850 6.463575 2.789118 3.441252 9.777516 3.357907 4.148690 2.792686 4.551519 2.164854 2.168877 5.157188 1.106752 5.536722 4.465790 4.192218 5.590460 6.561832 6.295581 7.896011 7.658677 8.413432 4.047882 4.737008 2.602910 3.811644 4.410433 5.219207 2.435755 2.459219 3.096692 6.123563 5.051132 1.787012 0.000000 7.436671 7.726377 9.518435 3.383449 5.448640 10.013219 2.840079 2.842548 4.257050 2.180012 5.343337 4.570022 2.178861 5.592621 1.109904 4.247427 6.746080 7.255456 8.693984 6.659128 9.447782 7.619989 9.003799 2.621501 2.626603 4.742323 4.416016 3.094128 2.507512 6.317293 5.222931 4.504029 2.500783 3.095183 6.488497 6.025975 0.000000 9.062409 8.698651 10.718046 3.968311 6.508098 11.591485 3.512196 3.521235 4.707239 2.189232 6.051665 5.408343 2.190730 6.282333 1.106399 4.710234 7.868879 8.575188 10.016168 8.124310 10.879083 9.167780 10.531400 3.808722 3.816890 4.805650 4.851998 2.503215 2.557027 6.883447 5.958625 5.670010 2.548873 2.509259 7.306837 6.422015 1.781045 0.000000 9.055436 7.137091 8.974000 2.927718 5.761711 10.699190 4.304731 2.224206 5.340036 5.095170 5.326962 2.787118 3.497319 4.190098 4.756059 1.103241 6.679250 7.477373 8.595336 7.502704 9.549864 8.573026 9.572581 4.488175 2.482303 5.551831 6.311702 5.361784 6.098665 6.256486 2.106681 2.996725 3.669785 3.798378 4.568112 4.432699 4.938053 5.648765 0.000000 9.833921 8.513558 10.436750 3.461347 6.849342 11.831421 4.653160 2.177779 5.939193 4.903583 6.347159 4.012570 2.638082 5.440056 4.112845 1.105144 7.942614 8.719349 9.952138 8.562261 10.868360 9.608413 10.745012 4.905920 2.582746 6.047372 6.807055 5.106494 5.935096 7.309186 3.589550 4.279023 2.376928 2.878221 6.041742 5.560807 4.384068 4.754044 1.777127 0.000000 10.123098 7.608463 9.751796 2.696478 6.187537 11.854542 4.104766 2.184494 5.046121 4.532588 5.365959 3.167023 2.879348 4.302702 4.276668 1.105483 7.262837 8.283751 9.470372 8.399274 10.555395 9.597708 10.647947 4.694187 3.095859 4.915113 6.045379 4.442905 5.632304 6.177972 2.611513 3.865713 3.244770 2.638697 4.957537 4.140695 4.846272 4.975554 1.794106 1.791140 0.000000 4.883028 3.231009 4.825083 3.586941 1.019891 6.355547 2.803836 4.540861 2.592034 4.074562 2.155441 3.232683 5.426424 3.091016 4.963427 5.696201 2.079408 2.662029 4.090873 2.624525 5.074639 3.978110 5.067649 2.182996 4.228972 3.668922 2.652152 4.800445 4.068428 2.942959 4.274257 2.754018 6.233832 6.030635 3.429634 4.053308 4.712915 5.934385 5.624334 6.551488 6.136532 0.000000 2.875441 4.126158 4.646819 5.317045 2.702131 4.585962 4.524778 5.934472 4.524600 5.566120 4.105841 4.914978 6.773304 4.945328 6.177384 7.080982 2.834551 2.201709 3.464718 1.095211 3.919231 2.135181 3.445757 3.588687 5.297664 5.620649 4.319931 6.461644 5.352977 4.719385 5.846851 4.108683 7.384200 7.563895 5.027228 5.978326 5.600213 7.088384 6.892164 7.788390 7.718020 2.015825 0.000000 5.001260 4.852328 2.582968 9.352244 5.893813 2.713481 8.879087 10.208894 8.311595 10.160380 7.163772 8.352840 11.352551 7.757239 10.984894 10.968394 4.663814 3.458696 2.153690 3.918867 1.094235 3.438562 2.187104 8.215366 9.675570 9.189536 8.171037 10.841120 9.989671 7.113765 8.984531 7.634814 12.016063 12.005028 7.143101 8.664923 10.529759 11.949013 10.430942 11.814239 11.456328 6.101643 5.013356 0.000000 6.415201 1.546848 1.045266 6.940686 3.575160 5.654805 6.637888 8.117544 5.723759 8.022405 4.325013 5.867188 9.291906 4.818006 9.099937 8.770902 2.248919 2.427036 1.944019 3.838544 3.236993 4.604845 4.410725 6.379665 7.945464 6.348878 5.820792 8.423495 8.041087 3.980006 6.462545 5.552120 10.142827 9.681659 4.148779 5.504793 8.985535 10.078431 8.323980 9.782063 8.972501 4.321535 4.583573 3.593883 0.000000 2.565362 7.166763 5.738874 9.899276 6.996616 1.017544 9.228770 10.343265 9.151771 10.211039 8.478283 9.249241 11.242194 9.190550 10.656843 11.295987 6.317694 4.850120 4.552325 4.040868 3.364936 2.654099 2.087993 8.247920 9.514629 10.217577 8.840599 11.145098 9.881499 8.811778 9.983857 8.288266 11.665616 12.131381 8.882564 10.250927 9.885975 11.500415 10.870884 11.890048 12.051144 6.626824 4.712025 3.725982 6.493992 0.000000 4.055574 6.887677 4.955556 10.500341 7.288943 1.015550 9.913934 11.108045 9.622772 11.037736 8.721712 9.666530 12.134952 9.381468 11.639124 11.964238 6.325535 4.875556 4.071697 4.560139 2.668849 3.373683 2.091705 9.040803 10.373364 10.624951 9.364760 11.881600 10.758639 8.879289 10.343651 8.773464 12.646988 12.943961 8.905383 10.393636 10.975325 12.540835 11.454410 12.659289 12.627552 7.159201 5.487793 2.504669 5.881612 1.754651 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H24ClN3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.523313"
                                 y3="3.174703"
                                 z3="-0.033092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.187149"
                                 y3="-2.902395"
                                 z3="-0.302796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.64757"
                                 y3="-2.839835"
                                 z3="0.181583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.604667"
                                 y3="-0.261182"
                                 z3="0.375429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.08923"
                                 y3="-0.997775"
                                 z3="-0.587011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.943937"
                                 y3="1.403943"
                                 z3="0.504727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.942988"
                                 y3="0.237747"
                                 z3="-0.868972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.275109"
                                 y3="0.841029"
                                 z3="1.148571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.319092"
                                 y3="-0.938622"
                                 z3="-1.660642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.93535"
                                 y3="0.99593"
                                 z3="-1.776604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.326099"
                                 y3="-1.777674"
                                 z3="-0.834912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.631196"
                                 y3="-1.01224"
                                 z3="1.222673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.285741"
                                 y3="1.594529"
                                 z3="0.251489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.014513"
                                 y3="-2.210403"
                                 z3="0.481381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.624613"
                                 y3="2.147617"
                                 z3="-1.024175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.001561"
                                 y3="0.301571"
                                 z3="2.400034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.118365"
                                 y3="-1.600278"
                                 z3="-0.341552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.333933"
                                 y3="-0.785462"
                                 z3="-0.131172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.58038"
                                 y3="-1.467788"
                                 z3="0.1314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.355249"
                                 y3="0.636567"
                                 z3="-0.174383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.76886"
                                 y3="-0.737476"
                                 z3="0.342267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.538797"
                                 y3="1.339025"
                                 z3="0.035432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.783229"
                                 y3="0.679536"
                                 z3="0.300965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.12639"
                                 y3="0.970865"
                                 z3="-0.591281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.499255"
                                 y3="1.585059"
                                 z3="1.481779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.143475"
                                 y3="-1.602558"
                                 z3="-1.982419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.829866"
                                 y3="-0.545749"
                                 z3="-2.572979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.699213"
                                 y3="0.277375"
                                 z3="-2.135485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.389897"
                                 y3="1.372211"
                                 z3="-2.663994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.017359"
                                 y3="-2.679432"
                                 z3="-1.39288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.155812"
                                 y3="-1.389149"
                                 z3="2.1152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.812364"
                                 y3="-0.334448"
                                 z3="1.585578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.735513"
                                 y3="2.41515"
                                 z3="0.842597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.101202"
                                 y3="0.895418"
                                 z3="-0.022487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.284933"
                                 y3="-2.726207"
                                 z3="1.130605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.815155"
                                 y3="-2.932321"
                                 z3="0.230967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.874266"
                                 y3="2.918165"
                                 z3="-0.75009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.374092"
                                 y3="2.642577"
                                 z3="-1.670251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.31248"
                                 y3="-0.006052"
                                 z3="3.204818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.655617"
                                 y3="1.090171"
                                 z3="2.814357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.63327"
                                 y3="-0.563265"
                                 z3="2.126002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.161586"
                                 y3="0.01954"
                                 z3="-0.590253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.447603"
                                 y3="1.214858"
                                 z3="-0.377467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.688596"
                                 y3="-1.297301"
                                 z3="0.537288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.678755"
                                 y3="-3.184604"
                                 z3="-0.005802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.924017"
                                 y3="2.420549"
                                 z3="0.465865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.823098"
                                 y3="0.93048"
                                 z3="0.689797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a45" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 24 Cl 1 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">313.65379999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H24ClN3O2/c1-10-3-2-4-12-7-11(5-6-21(10)12)20-17(23)13-8-14(18)15(19)9-16(13)22/h8-12,20,22H,2-7,19H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,10,14,12,9,20,21,8,11,7,18,22,23,19,17,1,6,5,4,3,2/CRV:8.3,9.3,13.3,14.3,15.3,16.3,17.3,23.1/rA:47ClO1ONNNCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s7;s7;s5s9;s4;s8;s11s12;s10s13;s8;s2s5;s17;s3s18;s18;s19;s1s20;s6s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s20;s21;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3732292 0.1085437 0.0930088</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= 18145 NPrTT= 90654 LenC2= 15072 LenP2D= 46471.</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= 286 RedAO= T EigKep= 2.79D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 276 276 276 276 276 MxSgAt= 47 MxSgA2= 47.</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">-1435.19622909228</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1434.83249820326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.363730889017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.22289255013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.390394346871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.48640380533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263511255197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.62499141076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138587605425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65245875334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027467342580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65664093774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004182184402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65752483433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000883896595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65769897959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174145257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65770651592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007536327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65753542030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000171095619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65754585343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010433133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65754487499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000978438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65754608816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001213163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65754612429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65754612613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65754612637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65754612643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1435.65754612647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1435.65754613</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.429500139643e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.517551410471e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.576474123063e+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=      267940 IEndB=      267940 NGot=   402653184 MDV=   402483967</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402483967 LenY=   402401730</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652424 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= 720000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 5.36D+02 1.67D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.89D+02 2.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 9.16D-01 1.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 7.18D-04 2.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.13D-07 3.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.56D-11 4.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 4.91D-15 8.76D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 660 with 144 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 232.00 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">300.710 13.866 242.635 13.165 -1.488 152.649</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">481.145 54.609 502.390 41.135 2.233 240.633</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">PT7583.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jul  6 20:03:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-100.71244 -18.75985 -18.74534 -14.03143 -14.02412 -13.98985 -10.01102 -9.97548 -9.97223 -9.96362 -9.94194 -9.93318 -9.93150 -9.92757 -9.92115 -9.91617 -9.90378 -9.90137 -9.89474 -9.89435 -9.89224 -9.89080 -9.88372 -9.19137 -7.01686 -7.00367 -7.00310 -0.96567 -0.93639 -0.86432 -0.85660 -0.84062 -0.79704 -0.76177 -0.73532 -0.72587 -0.69960 -0.68462 -0.66654 -0.66247 -0.61863 -0.59910 -0.57950 -0.57006 -0.55745 -0.55070 -0.53399 -0.51203 -0.50057 -0.49514 -0.48878 -0.47506 -0.44290 -0.43927 -0.42733 -0.42524 -0.41608 -0.40657 -0.40252 -0.39723 -0.39189 -0.38862 -0.38199 -0.37692 -0.37250 -0.36515 -0.35551 -0.35042 -0.34796 -0.33954 -0.32661 -0.32493 -0.32455 -0.32183 -0.31658 -0.30784 -0.29740 -0.29390 -0.29297 -0.29233 -0.28400 -0.28275 -0.26770 -0.26276 -0.25839 -0.22421 -0.21651 -0.19772 -0.18597 -0.16972</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.06939 -0.03183 -0.02631 0.01717 0.03456 0.05684 0.07472 0.08396 0.08556 0.09508 0.10043 0.10266 0.10692 0.11068 0.11529 0.11995 0.12240 0.12882 0.13040 0.13504 0.14401 0.14650 0.15055 0.15194 0.15854 0.16056 0.16826 0.17657 0.17773 0.17902 0.18525 0.18883 0.19381 0.19390 0.20210 0.20437 0.20698 0.21252 0.21906 0.22164 0.22870 0.23238 0.23387 0.24283 0.25041 0.25151 0.25590 0.25925 0.26359 0.27386 0.28260 0.28733 0.29822 0.30155 0.30490 0.30638 0.32226 0.32602 0.32913 0.34465 0.34750 0.34834 0.35290 0.35844 0.36262 0.36844 0.37378 0.37761 0.38317 0.38635 0.38784 0.39142 0.39610 0.40002 0.40950 0.41249 0.42185 0.43109 0.43990 0.44178 0.44927 0.45149 0.45558 0.46836 0.48163 0.48378 0.48992 0.49066 0.50126 0.50359 0.51775 0.52447 0.53371 0.53659 0.54375 0.55343 0.55729 0.56458 0.59979 0.61362 0.62231 0.64006 0.65165 0.65839 0.67108 0.67849 0.68650 0.69733 0.69915 0.72796 0.74687 0.76552 0.78796 0.79534 0.80385 0.81457 0.82724 0.83707 0.84740 0.86560 0.87846 0.88196 0.89405 0.92835 0.94605 0.95181 0.96142 0.97529 0.98594 0.99011 0.99441 1.00331 1.01320 1.02735 1.03801 1.04521 1.07088 1.07155 1.07756 1.08475 1.08610 1.09964 1.11082 1.12871 1.13660 1.14739 1.15482 1.17168 1.17912 1.18280 1.19485 1.19928 1.20146 1.22237 1.24754 1.26241 1.29303 1.32142 1.34060 1.38833 1.39640 1.43532 1.44240 1.46129 1.51465 1.54902 1.61616 1.70964 1.78902 5.86928 5.90514 5.91651 8.82367 22.25546 22.45886 22.49808 22.55347 22.56622 22.57697 22.59747 22.61184 22.61507 22.65208 22.67503 22.68046 22.68578 22.68976 22.69583 22.70295 22.78014 31.47879 31.52278 31.58013 41.56311 41.56945 217.72759</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.080037 -0.385001 -0.412203 -0.120726 -0.414744 -0.682703 -0.005582 0.028039 -0.507745 -0.419947 -0.064443 -0.388530 -0.412113 -0.434028 -0.439671 -0.763393 0.238187 0.180249 0.151200 -0.311751 -0.566594 -0.425403 0.689874 0.149598 0.171218 0.216578 0.214695 0.204260 0.195967 0.274462 0.226672 0.179587 0.190865 0.203063 0.234855 0.210492 0.193025 0.218152 0.220720 0.214961 0.228790 0.308278 0.214608 0.250865 0.384833 0.322279 0.318241</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl O O N N N 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="23">-0.080037 -0.385001 -0.027370 -0.120726 -0.106466 -0.042183 0.144016 0.199257 -0.076471 -0.019720 0.210019 0.017729 -0.018185 0.011320 -0.028494 -0.098923 0.238187 0.180249 0.151200 -0.097143 -0.315728 -0.425403 0.689874</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">-4.27441062e-01 1.54429667e+00 4.24122302e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.00709634e+02 1.38658602e+01 2.42634833e+02 1.31645851e+01 -1.48781659e+00 1.52649244e+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">-8.2426 -0.0012 -0.0010 0.0008 4.1255 11.2760 15.0378 26.7693 36.5508</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">14.1015 24.3164 36.2755 49.8488 82.5205 91.8417 114.9070 132.6815 137.9906 172.5054 199.6752 210.9058 240.7205 251.8278 256.7267 285.2146 293.2340 317.0545 329.6080 349.3227 369.0885 377.8514 380.6285 402.3870 410.5869 425.0659 428.5684 435.5910 452.1580 475.7254 482.9257 488.4986 502.5976 520.8919 532.1161 562.8635 591.5319 633.8920 669.3310 686.3552 696.2287 699.4071 734.2798 736.5849 803.7125 824.6413 829.4101 842.1883 842.4735 852.5968 877.3474 898.7889 906.3123 953.6767 956.9801 972.0037 973.8758 991.6765 995.1374 1013.2389 1038.2999 1043.5073 1064.1591 1075.0370 1091.9729 1096.7304 1110.5959 1121.6968 1137.9880 1147.6775 1157.3395 1181.8869 1205.3056 1205.9502 1220.7434 1231.6125 1247.8301 1255.4272 1271.3679 1279.5543 1287.0118 1298.0139 1309.4992 1309.9290 1322.6517 1338.7438 1342.3173 1344.7181 1346.7296 1352.1232 1357.1195 1365.8678 1367.7334 1383.2253 1389.8328 1414.0606 1434.4795 1439.6207 1446.0121 1453.9616 1458.3889 1467.7976 1470.1171 1482.6744 1486.4724 1495.5379 1521.5941 1561.4838 1579.5569 1630.7275 1660.2563 2653.5178 2723.9092 2800.5671 2829.1870 2966.5157 2975.3209 2977.6502 2986.5326 2990.5834 3001.3923 3031.5274 3036.4839 3039.3736 3046.7714 3054.3844 3067.1223 3069.5504 3081.1119 3090.7588 3141.6059 3160.6144 3550.3238 3559.6892 3697.6599</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">4.9256 5.0928 4.2774 5.3897 3.6987 3.5725 7.8959 3.0897 5.7726 3.1645 4.2293 1.6478 4.5537 2.2620 4.1731 2.0461 3.2979 2.0172 4.9211 4.3413 3.7586 4.9451 3.9606 2.7017 2.4814 3.5374 3.4879 1.2179 3.1648 1.6353 1.8081 2.0215 2.5017 1.6110 1.8153 3.5085 7.3729 8.3170 4.8320 4.3694 3.3280 2.7290 5.0499 5.6650 2.4462 2.0771 1.7719 2.1179 1.8289 1.6456 2.8836 2.3482 1.8946 2.0391 2.1177 1.9404 1.0953 2.0630 2.0313 2.2859 1.6202 1.5714 1.7236 2.1197 2.4475 2.4200 2.2579 1.8996 2.4763 1.8307 2.3778 1.6007 1.4154 2.2298 1.5869 1.5719 1.3278 1.6343 1.2908 1.6004 1.2485 1.3184 1.2798 2.0821 1.6639 1.4582 1.5335 2.2440 1.5805 1.4494 1.9194 1.8048 1.4271 1.2525 1.3946 3.1859 4.2859 1.0933 1.0887 1.0893 1.0903 1.0660 1.0912 1.1086 2.5705 1.0492 3.9939 6.1254 2.5515 1.2732 3.9443 1.0727 1.0776 1.0800 1.0714 1.0626 1.0602 1.0610 1.0369 1.0606 1.0619 1.0966 1.1014 1.0860 1.1034 1.1010 1.0872 1.1018 1.0983 1.0986 1.0909 1.0919 1.0456 1.0768 1.1037</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0006 0.0018 0.0033 0.0079 0.0148 0.0178 0.0614 0.0320 0.0648 0.0555 0.0993 0.0432 0.1555 0.0845 0.1620 0.0981 0.1671 0.1195 0.3150 0.3121 0.3017 0.4160 0.3381 0.2577 0.2465 0.3766 0.3774 0.1361 0.3812 0.2181 0.2484 0.2842 0.3723 0.2575 0.3028 0.6549 1.5200 1.9690 1.2754 1.2127 0.9505 0.7865 1.6042 1.8109 0.9310 0.8322 0.7182 0.8850 0.7648 0.7048 1.3078 1.1176 0.9169 1.0927 1.1427 1.0801 0.6121 1.1953 1.1852 1.3827 1.0291 1.0082 1.1500 1.4434 1.7194 1.7150 1.6409 1.4082 1.8894 1.4207 1.8765 1.3174 1.2115 1.9106 1.3933 1.4048 1.2182 1.5176 1.2293 1.5438 1.2184 1.3087 1.2930 2.1050 1.7150 1.5397 1.6279 2.3908 1.6889 1.5612 2.0829 1.9838 1.5729 1.4119 1.5871 3.7534 5.1962 1.3350 1.3412 1.3568 1.3663 1.3532 1.3895 1.4359 3.3465 1.3826 5.4481 8.7996 3.7508 1.9948 6.4058 4.4501 4.7106 4.9910 5.0525 5.5095 5.5299 5.5425 5.4491 5.5888 5.6360 5.9377 5.9833 5.9110 6.0348 6.0520 6.0260 6.1166 6.1432 6.1831 6.3435 6.4264 7.7651 8.0388 8.8910</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.0345 0.1240 0.0927 6.1892 0.6516 0.2880 0.0577 0.5802 0.4195 0.6480 6.4896 2.0516 1.8290 0.3549 3.8265 0.6713 0.4687 2.3453 18.0371 11.1681 1.6121 16.4342 5.0898 1.6059 7.2252 6.6412 3.2689 84.8531 5.4517 112.1016 70.0545 32.4447 5.5972 45.8694 2.6869 12.6667 9.7317 4.8113 18.2916 31.8597 4.2346 3.6549 3.7308 2.2575 9.9978 0.6015 0.8934 3.0484 1.3667 72.0250 5.0613 5.0840 16.0013 2.1186 1.2984 4.5845 132.4045 6.0225 3.3569 13.3815 4.8524 18.7724 22.6133 11.6974 21.4341 29.6933 9.6164 8.7894 10.0520 1.4698 14.9416 10.2790 7.1252 77.7641 5.3532 8.3802 25.6060 11.3023 5.2780 210.9696 5.4726 1.2115 27.7307 4.2469 29.4617 11.5822 32.6064 158.9493 34.0514 7.1578 48.1248 17.5352 40.4325 20.6697 2.1829 220.2641 3.0959 6.1557 9.7800 4.7992 28.7561 4.5944 9.9708 51.4366 517.2038 10.3274 411.1321 81.2933 59.4032 84.5989 512.8967 613.9757 125.6550 61.8435 138.4454 35.7496 29.8515 24.0099 38.6476 33.2800 22.0449 49.3488 32.2914 25.4681 44.5767 53.2703 31.4300 37.0464 38.9855 36.7804 7.4666 5.4535 129.8732 40.1045 39.6914</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="47">17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a12 a31" order="S"/>
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                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
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                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">313.65379999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H24ClN3O2/c1-10-3-2-4-12-7-11(5-6-21(10)12)20-17(23)13-8-14(18)15(19)9-16(13)22/h8-12,20,22H,2-7,19H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
