<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000046302</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.4184"
                        y3="2.0561"
                        z3="2.5646"/>
                  <atom elementType="N" id="a2" x3="3.6078" y3="0.2164" z3="0.7888"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.8526"
                        y3="-0.1000"
                        z3="0.0223"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.1366"
                        y3="-1.0897"
                        z3="0.2943"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.0168"
                        y3="1.1411"
                        z3="-0.1952"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.3450"
                        y3="-1.0249"
                        z3="-1.2251"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.2649"
                        y3="0.4694"
                        z3="-1.5529"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.6354"
                        y3="-1.1704"
                        z3="0.6618"/>
                  <atom elementType="C" id="a9" x3="1.5071" y3="1.2137" z3="0.1383"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.5189"
                        y3="-0.0653"
                        z3="0.5166"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.0625"
                        y3="0.3112"
                        z3="0.8643"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2905"
                        y3="1.1403"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.2622"
                        y3="-1.3672"
                        z3="0.2568"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7213"
                        y3="2.1255"
                        z3="0.8669"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.5367"
                        y3="1.2029"
                        z3="-1.3584"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.2554"
                        y3="-1.7550"
                        z3="1.1334"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.9216"
                        y3="-2.1215"
                        z3="-0.8477"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.4255"
                        y3="3.2160"
                        z3="0.3562"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.2412"
                        y3="2.2933"
                        z3="-1.8689"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.9370"
                        y3="-2.9484"
                        z3="0.8952"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.6034"
                        y3="-3.3149"
                        z3="-1.0857"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.6855"
                        y3="3.2997"
                        z3="-1.0117"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.6111"
                        y3="-3.7282"
                        z3="-0.2143"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.6658"
                        y3="-1.9336"
                        z3="0.7508"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.4461"
                        y3="2.1481"
                        z3="-0.1456"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.6002"
                        y3="-1.6047"
                        z3="-1.7801"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.3349"
                        y3="-1.4085"
                        z3="-1.4987"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.2160"
                        y3="0.8026"
                        z3="-1.9842"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.4767"
                        y3="0.6845"
                        z3="-2.2821"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.2949"
                        y3="-2.1676"
                        z3="0.3689"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.5450"
                        y3="-1.1144"
                        z3="1.7561"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.3962"
                        y3="1.6199"
                        z3="1.1530"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.0701"
                        y3="1.9343"
                        z3="-0.5618"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.4327"
                        y3="-0.0150"
                        z3="1.6071"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.5726"
                        y3="0.1298"
                        z3="-0.0870"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.4467"
                        y3="-0.4084"
                        z3="1.5956"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.3545"
                        y3="1.3056"
                        z3="1.2194"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.1896"
                        y3="0.4423"
                        z3="-2.0500"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.5174"
                        y3="-1.1547"
                        z3="1.9993"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.1632"
                        y3="-1.8185"
                        z3="-1.5628"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.7784"
                        y3="4.0089"
                        z3="1.0108"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.4405"
                        y3="2.3607"
                        z3="-2.9345"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.7220"
                        y3="-3.2701"
                        z3="1.5733"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.3543"
                        y3="-3.9192"
                        z3="-1.9531"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.2330"
                        y3="4.1491"
                        z3="-1.4095"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.1431"
                        y3="-4.6565"
                        z3="-0.4007"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.6803999999998</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/C20H23ClN2/c1-22-16-11-12-17(22)14-23(13-16)20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)21/h2-10,16-17,20H,11-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,20,21,19,22,16,17,15,18,6,7,8,9,13,4,5,12,14,10,1,2,3/E:(3,4)(7,8)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s1s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-1412.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=000046302.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000046302</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">14 4 5 11 8 9 10 6 8 24 7 9 25 7 26 27 28 29 30 31 32 33 12 13 34 35 36 37 14 15 16 17 18 19 38 20 39 21 40 22 41 22 42 23 43 23 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.7259 1.4739 1.474 1.4597 1.4722 1.4723 1.4583 1.535 1.5476 1.0957 1.535 1.5478 1.0958 1.5319 1.095 1.0963 1.0962 1.0951 1.0937 1.0995 1.0986 1.0956 1.5216 1.5215 1.0951 1.0946 1.0956 1.0955 1.381 1.3823 1.3803 1.3802 1.395 1.395 1.085 1.3948 1.0857 1.3949 1.0855 1.3949 1.0871 1.3946 1.0862 1.3947 1.0861 1.3949 1.0861 1.086 1.0861</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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 26 5 5 5 6 6 28 3 3 3 4 4 30 3 3 3 5 5 32 3 3 3 12 12 13 2 2 2 35 35 36 10 10 14 10 10 16 1 1 12 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 11 11 9 10 10 6 8 24 8 24 24 7 9 25 9 25 25 7 26 27 26 27 27 6 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 12 13 34 13 34 34 35 36 37 36 37 37 14 15 15 16 17 17 12 18 18 19 38 38 20 39 39 21 40 40 22 41 41 22 42 42 23 43 43 23 44 44 19 45 45 21 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">101.7571 113.1717 113.1636 112.219 111.7239 111.7252 104.5532 106.0597 112.8491 111.6503 112.2921 109.2316 104.5457 106.0616 112.9052 111.6395 112.2625 109.2241 104.2341 112.7691 110.7839 111.8692 109.5796 107.6025 104.2431 110.8084 112.7486 109.592 111.8211 107.6252 112.0056 112.3987 110.5843 106.6152 108.267 106.7022 112.0103 110.966 111.0515 108.3498 106.3922 107.8637 112.3822 112.4096 105.3439 111.8579 109.9596 104.3476 114.1235 109.959 109.9579 107.9302 107.9341 106.6405 120.7027 117.3654 121.9319 118.9132 118.9294 122.1573 122.2608 118.6954 119.0438 119.0174 122.5356 118.4402 118.9171 121.6542 119.4287 118.9143 123.1644 117.8982 120.0013 120.9053 119.0934 120.0018 120.0135 119.9843 120.002 120.0008 119.9972 120.0021 120.0125 119.9842 120.0038 120.0059 119.9902 120.0072 119.9975 119.9953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="141">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 2 2 2 8 8 8 24 24 24 2 2 2 6 6 6 24 24 24 2 2 2 9 9 9 25 25 25 2 2 2 7 7 7 25 25 25 4 4 4 26 26 26 27 27 27 3 3 13 13 34 34 3 3 12 12 34 34 10 10 15 15 10 10 14 14 10 10 17 17 10 10 16 16 1 1 12 12 12 12 38 38 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="141">6 8 24 6 8 24 7 9 25 7 9 25 35 36 37 35 36 37 4 30 31 4 30 31 5 32 33 5 32 33 12 13 34 12 13 34 7 26 27 7 26 27 7 26 27 3 30 31 3 30 31 3 30 31 6 28 29 6 28 29 6 28 29 3 32 33 3 32 33 3 32 33 5 28 29 5 28 29 5 28 29 14 15 14 15 14 15 16 17 16 17 16 17 1 18 1 18 19 38 19 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 23 43 23 43 23 44 23 44 19 45 19 45 18 45 18 45 21 46 21 46 20 46 20 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="141">43.791 -74.3332 166.1122 -77.9532 163.9226 44.3681 -43.7943 74.3151 -166.1063 77.9555 -163.9351 -44.3566 57.5436 -63.8893 178.9808 -57.5567 -178.9897 63.8805 -45.5818 -165.5912 75.2761 -171.9638 68.0268 -51.1059 45.5677 -75.6666 164.3677 171.949 50.7147 -69.251 172.7377 -60.0087 53.0145 46.0866 173.3402 -73.6366 -26.769 -148.3187 91.0107 87.4705 -34.0791 -154.7498 -149.4536 88.9967 -31.6739 60.9805 -175.6872 -61.2098 -52.3229 71.0094 -174.5132 -177.1232 -53.7909 60.6864 26.7825 -91.0289 148.2681 -87.4501 154.7385 34.0354 149.5138 31.7025 -89.0006 -60.9491 61.782 177.5324 52.3413 175.0724 -69.1772 177.0906 -60.1783 55.572 -0.0091 118.6359 -122.1079 122.1353 -119.2197 0.0365 -118.6147 0.0303 119.2865 -114.4158 65.5691 118.0371 -61.978 2.5858 -177.4293 150.0239 -29.993 -82.4437 97.5394 36.3883 -143.6286 -0.004 179.9789 -179.9882 -0.0053 -179.9951 -0.955 -0.0104 179.0298 179.9909 0.0469 0.0083 -179.9357 -179.9896 -1.7733 -0.0071 178.2093 -179.9993 0.0062 0.0172 -179.9774 0.0141 179.776 -179.0656 0.6963 -0.0101 -179.9673 179.9352 -0.022 0.0076 179.6028 -178.303 1.2922 -0.0134 -179.9471 179.9813 0.0476 -0.0024 179.9313 -179.7643 0.1694 0.0109 -179.8885 179.9681 0.0688 -0.0096 179.8897 -179.6049 0.2944</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 88961 LenC2= 15911 LenP2D= 50270.</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= 284 RedAO= T EigKep= 6.30D-04 NBF= 284</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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 24 out of a maximum of 276</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="132">0.00118 0.00392 0.00772 0.00877 0.00946 0.01064 0.01297 0.01708 0.01732 0.01792 0.02083 0.02141 0.02156 0.02156 0.02158 0.02158 0.02160 0.02164 0.02176 0.02192 0.02196 0.02220 0.02240 0.02258 0.02327 0.02428 0.02453 0.02667 0.03082 0.03707 0.03897 0.04526 0.04748 0.05016 0.05263 0.05365 0.05528 0.05725 0.05904 0.06060 0.06200 0.06628 0.06832 0.06853 0.06930 0.06974 0.07272 0.07645 0.08343 0.08477 0.08905 0.08947 0.09193 0.09773 0.10073 0.11327 0.14772 0.15546 0.15707 0.15887 0.15975 0.15987 0.16000 0.16001 0.16004 0.16006 0.16020 0.16023 0.16053 0.16120 0.17506 0.17869 0.18342 0.21288 0.21956 0.22004 0.22017 0.22493 0.23009 0.23495 0.24688 0.25664 0.26017 0.26213 0.26614 0.27588 0.28408 0.28864 0.29792 0.30572 0.30869 0.31570 0.32059 0.33783 0.33903 0.34052 0.34118 0.34149 0.34163 0.34180 0.34181 0.34203 0.34238 0.34258 0.34276 0.34420 0.34500 0.34734 0.35177 0.35261 0.35271 0.35274 0.35274 0.35340 0.35411 0.35454 0.35605 0.35880 0.37104 0.39952 0.42493 0.42591 0.43209 0.44038 0.45999 0.46474 0.46622 0.47090 0.47920 0.48711 0.49726 0.53045</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.50409583D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00146579 0.00000148 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000089 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="280">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 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</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">0.000048 0.000008 0.008979 0.001466</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.148131e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">14 4 5 11 8 9 10 6 8 24 7 9 25 7 26 27 28 29 30 31 32 33 12 13 34 35 36 37 14 15 16 17 18 19 38 20 39 21 40 22 41 22 42 23 43 23 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.8384 1.4997 1.4993 1.4803 1.492 1.4931 1.4955 1.5715 1.5451 1.104 1.5711 1.5453 1.1041 1.5645 1.1029 1.1051 1.1052 1.1033 1.1031 1.1166 1.1167 1.1044 1.5381 1.5391 1.1173 1.1166 1.1048 1.1048 1.4131 1.4207 1.4152 1.4184 1.4091 1.4091 1.096 1.4143 1.0961 1.4108 1.0953 1.4121 1.0939 1.4143 1.0954 1.4128 1.0959 1.4158 1.0961 1.0952 1.0959</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">4 4 5 8 8 9 2 2 2 6 6 8 2 2 2 7 7 9 4 4 4 7 7 26 5 5 5 6 6 28 3 3 3 4 4 30 3 3 3 5 5 32 3 3 3 12 12 13 2 2 2 35 35 36 10 10 14 10 10 16 1 1 12 12 12 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 11 11 9 10 10 6 8 24 8 24 24 7 9 25 9 25 25 7 26 27 26 27 27 6 28 29 28 29 29 4 30 31 30 31 31 5 32 33 32 33 33 12 13 34 13 34 34 35 36 37 36 37 37 14 15 15 16 17 17 12 18 18 19 38 38 20 39 39 21 40 40 22 41 41 22 42 42 23 43 43 23 44 44 19 45 45 21 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">100.0371 114.1891 114.2686 110.6168 113.1088 111.7021 105.4278 107.3102 110.2864 111.1604 113.3068 109.1396 105.2826 107.1088 110.3824 111.291 113.3371 109.2094 103.5156 110.9964 110.8448 111.6699 111.5708 108.2375 103.4774 110.6563 111.2491 111.593 111.8571 108.0162 110.0268 108.8373 111.7887 110.058 107.8962 108.2092 110.4279 111.4175 108.8596 107.9756 110.0412 108.0853 110.6609 111.8706 110.077 109.3154 107.7398 107.0265 114.9521 109.0092 109.0467 107.9091 107.9527 107.742 122.997 120.4421 116.4957 120.0741 121.0592 118.8623 120.4034 116.5822 123.0143 121.8477 116.9207 121.219 120.6884 119.4192 119.8919 120.6056 119.392 120.0002 119.0476 119.9965 120.956 119.9611 119.9098 120.1291 120.1137 119.8191 120.0672 120.2105 119.8402 119.9488 119.6322 119.6016 120.7656 119.5179 120.2428 120.2393</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="140">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 2 2 2 8 8 8 24 24 24 2 2 2 6 6 6 24 24 24 2 2 2 9 9 9 25 25 25 2 2 2 7 7 7 25 25 25 4 4 4 26 26 26 27 27 27 3 3 13 13 34 34 3 3 12 12 34 34 10 10 15 15 10 10 14 14 10 10 17 17 10 10 16 16 1 1 12 12 12 12 38 38 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">6 8 24 6 8 24 7 9 25 7 9 25 35 36 37 35 36 37 4 30 31 4 30 31 5 32 33 5 32 33 12 13 34 12 13 34 7 26 27 7 26 27 7 26 27 3 30 31 3 30 31 3 30 31 6 28 29 6 28 29 6 28 29 3 32 33 3 32 33 3 32 33 5 28 29 5 28 29 5 28 29 14 15 14 15 14 15 16 17 16 17 16 17 1 18 1 18 19 38 19 38 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 23 43 23 43 23 44 23 44 19 45 19 45 18 45 18 45 21 46 21 46 20 46 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">45.034 -73.537 167.6901 -77.4514 163.9776 45.2048 -45.4354 73.1163 -168.0928 76.9936 -164.4547 -45.6638 56.7261 -64.5407 178.0778 -57.6108 -178.8777 63.7409 -51.1664 -171.8339 68.6974 -177.3295 62.003 -57.4657 51.1645 -68.8253 172.0728 178.1098 58.1201 -60.9819 -170.4332 -48.2734 70.585 63.9845 -173.8556 -54.9972 -27.4469 -147.3832 92.2972 88.517 -31.4192 -151.7389 -148.1454 91.9184 -28.4013 64.5902 -175.48 -57.6091 -50.2083 69.7215 -172.4075 -175.9 -55.9702 61.9008 28.5125 -91.1429 148.7747 -87.1962 153.1484 33.066 149.2502 29.5948 -90.4876 -64.2139 57.8257 175.5847 50.3646 172.4042 -69.8368 176.2387 -61.7217 56.0373 -0.6226 118.3889 -120.4697 118.8526 -122.1359 -0.9945 -119.8686 -0.8572 120.2843 -148.4115 34.6288 87.9445 -89.0152 -28.0252 155.0152 122.5389 -58.2317 -114.5343 64.6951 1.8893 -178.8814 3.3168 -176.7667 -179.6119 0.3045 176.9153 -4.3595 -0.2357 178.4895 179.299 -0.424 0.0527 -179.6702 -179.6291 0.9153 -0.3905 -179.8461 179.8704 -0.0882 -0.0491 179.9924 -0.0844 179.8772 -178.7552 1.2063 0.18 -179.8309 179.9017 -0.1093 0.4968 -179.7722 179.9491 -0.3199 -0.2852 179.9801 179.6729 -0.0617 0.3507 -179.9178 -179.6107 0.1208 -0.0772 -179.9952 179.9337 0.0157 -0.2587 179.6593 -179.9893</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.4184"
                                 y3="2.0561"
                                 z3="2.5646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a2" x3="3.6078" y3="0.2164" z3="0.7888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.8526"
                                 y3="-0.1000"
                                 z3="0.0223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.1366"
                                 y3="-1.0897"
                                 z3="0.2943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.0168"
                                 y3="1.1411"
                                 z3="-0.1952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.3450"
                                 y3="-1.0249"
                                 z3="-1.2251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.2649"
                                 y3="0.4694"
                                 z3="-1.5529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.6354"
                                 y3="-1.1704"
                                 z3="0.6618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.5071" y3="1.2137" z3="0.1383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.5189"
                                 y3="-0.0653"
                                 z3="0.5166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.0625"
                                 y3="0.3112"
                                 z3="0.8643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2905"
                                 y3="1.1403"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.2622"
                                 y3="-1.3672"
                                 z3="0.2568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.7213"
                                 y3="2.1255"
                                 z3="0.8669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.5367"
                                 y3="1.2029"
                                 z3="-1.3584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.2554"
                                 y3="-1.7550"
                                 z3="1.1334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.9216"
                                 y3="-2.1215"
                                 z3="-0.8477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.4255"
                                 y3="3.2160"
                                 z3="0.3562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.2412"
                                 y3="2.2933"
                                 z3="-1.8689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.9370"
                                 y3="-2.9484"
                                 z3="0.8952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.6034"
                                 y3="-3.3149"
                                 z3="-1.0857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.6855"
                                 y3="3.2997"
                                 z3="-1.0117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.6111"
                                 y3="-3.7282"
                                 z3="-0.2143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.6658"
                                 y3="-1.9336"
                                 z3="0.7508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.4461"
                                 y3="2.1481"
                                 z3="-0.1456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.6002"
                                 y3="-1.6047"
                                 z3="-1.7801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.3349"
                                 y3="-1.4085"
                                 z3="-1.4987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.2160"
                                 y3="0.8026"
                                 z3="-1.9842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.4767"
                                 y3="0.6845"
                                 z3="-2.2821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.2949"
                                 y3="-2.1676"
                                 z3="0.3689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.5450"
                                 y3="-1.1144"
                                 z3="1.7561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.3962"
                                 y3="1.6199"
                                 z3="1.1530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.0701"
                                 y3="1.9343"
                                 z3="-0.5618">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.4327"
                                 y3="-0.0150"
                                 z3="1.6071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.5726"
                                 y3="0.1298"
                                 z3="-0.0870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.4467"
                                 y3="-0.4084"
                                 z3="1.5956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.3545"
                                 y3="1.3056"
                                 z3="1.2194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.1896"
                                 y3="0.4423"
                                 z3="-2.0500">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.5174"
                                 y3="-1.1547"
                                 z3="1.9993">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.1632"
                                 y3="-1.8185"
                                 z3="-1.5628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.7784"
                                 y3="4.0089"
                                 z3="1.0108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.4405"
                                 y3="2.3607"
                                 z3="-2.9345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.7220"
                                 y3="-3.2701"
                                 z3="1.5733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.3543"
                                 y3="-3.9192"
                                 z3="-1.9531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.2330"
                                 y3="4.1491"
                                 z3="-1.4095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.1431"
                                 y3="-4.6565"
                                 z3="-0.4007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6803999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23ClN2/c1-22-16-11-12-17(22)14-23(13-16)20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)21/h2-10,16-17,20H,11-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,20,21,19,22,16,17,15,18,6,7,8,9,13,4,5,12,14,10,1,2,3/E:(3,4)(7,8)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s1s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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 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">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">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <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">18  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">19  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">20  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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">46  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="284">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="284">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="284">0.74381 1.22404 0.97462 1.00903 1.08837 0.92424 1.80204 1.80333 1.78365 0.22733 0.22698 0.22830 0.91468 0.93389 0.68674 0.94343 0.94640 0.54724 1.15943 0.83077 0.83740 0.75089 0.94385 0.90868 1.16344 0.07521 0.03918 0.34312 1.15930 0.83088 0.82135 0.78049 0.90176 0.92518 1.21640 0.06949 0.04537 0.37794 1.17435 0.81396 0.73155 0.59476 0.88399 0.84379 0.87476 0.08186 0.08943 0.10754 1.17435 0.81395 0.73062 0.59999 0.87539 0.89798 0.82937 0.06332 0.15335 0.05672 1.17426 0.81418 0.72605 0.60216 0.92981 0.87788 0.87369 0.25462 0.13166 0.10374 1.17425 0.81419 0.72600 0.60172 0.93074 0.85622 0.89497 0.25323 0.08843 0.14980 1.17427 0.81408 0.73064 0.64531 0.86449 0.87915 0.91321 0.03194 0.15181 0.18913 1.17427 0.81407 0.73069 0.64657 0.87642 0.82781 0.95095 0.03784 0.09893 0.22279 1.17422 0.81383 0.72135 0.69353 0.82049 0.89131 0.93946 0.01337 0.04055 0.20276 1.17423 0.81428 0.73591 0.68052 0.80916 0.95168 0.94498 0.09941 0.24479 0.21461 1.17429 0.81370 0.75228 0.35324 0.82690 0.87557 0.92592 0.09795 -0.14139 -0.33724 1.17433 0.81378 0.75640 0.37450 0.86068 0.87315 0.88870 -0.00492 -0.06968 -0.13458 1.17430 0.81378 0.73754 0.74748 0.87918 0.94585 0.79717 0.22855 0.17709 -0.01999 1.17432 0.81392 0.75312 0.52990 0.80762 0.90565 0.93256 0.17700 0.15029 0.11607 1.17431 0.81399 0.75056 0.54065 0.85999 0.89586 0.89496 0.14963 0.14157 0.22730 1.17430 0.81393 0.75013 0.53346 0.87105 0.89201 0.88895 0.22143 0.07392 0.20822 1.17434 0.81401 0.75272 0.50382 0.81028 0.89107 0.93304 0.17825 0.13031 0.05103 1.17436 0.81408 0.75363 0.52421 0.80180 0.88383 0.94373 0.17912 0.02704 0.15697 1.17438 0.81409 0.75511 0.51356 0.85824 0.88538 0.88171 0.19756 0.05178 0.10558 1.17437 0.81407 0.75364 0.52138 0.84666 0.89451 0.88570 0.08767 0.11577 0.16678 1.17438 0.81412 0.75512 0.52512 0.80983 0.90081 0.91586 0.21457 0.13368 -0.00487 1.17437 0.81412 0.75471 0.52220 0.85367 0.89984 0.87417 0.14243 0.16654 0.05048 0.52228 0.23706 0.52217 0.23783 0.51778 0.25676 0.52104 0.24429 0.52109 0.24465 0.51724 0.25332 0.52154 0.24165 0.51830 0.27097 0.51947 0.25820 0.52064 0.26016 0.52046 0.25731 0.52174 0.27734 0.51724 0.25317 0.51720 0.25320 0.51858 0.21410 0.52030 0.22852 0.51815 0.19688 0.51671 0.23207 0.52055 0.24609 0.52118 0.24979 0.52206 0.24801 0.51953 0.24480 0.52091 0.24804</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6319 0.1721 -1.7573</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8754</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.1788 -134.1591 -141.8056</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3670 -1.5717 -2.3082</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8691 2.8887 -4.7578 -2.3670 -1.5717 -2.3082</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.2940 -28.1557 -62.6872 -35.2902 -10.2751 -11.4189 -19.5200 -17.2027 -30.2917 7.7887</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5303.6290 -3364.3009 -1379.9137 64.7114 48.9250 31.0825 -63.7143 98.3871 -129.3944 -1319.3813 -1139.2631 -803.9409 -95.4051 55.8210 4.1516</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="-2.749856"
                                 y3="1.623528"
                                 z3="2.291349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.765283"
                                 y3="0.009027"
                                 z3="0.803648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.914175"
                                 y3="0.004304"
                                 z3="0.151481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.107935"
                                 y3="-1.170371"
                                 z3="0.150859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.140651"
                                 y3="1.123665"
                                 z3="0.019166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.188801"
                                 y3="-0.892144"
                                 z3="-1.393706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.222356"
                                 y3="0.669501"
                                 z3="-1.482672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.641142"
                                 y3="-1.205529"
                                 z3="0.635207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.673777"
                                 y3="1.244391"
                                 z3="0.489835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.49931"
                                 y3="0.072277"
                                 z3="0.635271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.244527"
                                 y3="-0.016094"
                                 z3="0.752995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.263716"
                                 y3="1.199896"
                                 z3="-0.078862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.242078"
                                 y3="-1.259126"
                                 z3="0.424505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.305414"
                                 y3="1.93185"
                                 z3="0.534369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.984386"
                                 y3="1.511264"
                                 z3="-1.436592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.372239"
                                 y3="-1.827793"
                                 z3="-0.868421">
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                           <atom elementType="C"
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                                 x3="-3.050116"
                                 y3="2.919608"
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.710012"
                                 y3="2.494307"
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                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.521316"
                                 y3="-3.145853"
                                 z3="1.346265">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.061858"
                                 y3="-3.044858"
                                 z3="-1.051709">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.750455"
                                 y3="3.200664"
                                 z3="-1.491403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.642436"
                                 y3="-3.708494"
                                 z3="0.055952">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="3.611499"
                                 y3="-2.105165"
                                 z3="0.453267">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="3.665299"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="2.313054"
                                 y3="-1.311171"
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                           <atom elementType="H"
                                 id="a27"
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                                 y3="-1.343455"
                                 z3="-1.827408">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a28"
                                 x3="4.157207"
                                 y3="1.030327"
                                 z3="-1.948777">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="2.374605"
                                 y3="1.065941"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a30"
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                           <atom elementType="H"
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                           </atom>
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                                 id="a33"
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                           </atom>
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                                 id="a37"
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                                 id="a40"
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                                 id="a41"
                                 x3="-3.846744"
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                                 id="a42"
                                 x3="-1.466456"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.968149"
                                 y3="-3.651362"
                                 z3="2.209825">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.151687"
                                 y3="-3.474962"
                                 z3="-2.0559">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.32377"
                                 y3="3.966401"
                                 z3="-2.024725">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.183009"
                                 y3="-4.651055"
                                 z3="-0.086683">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6803999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23ClN2/c1-22-16-11-12-17(22)14-23(13-16)20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)21/h2-10,16-17,20H,11-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,20,21,19,22,16,17,15,18,6,7,8,9,13,4,5,12,14,10,1,2,3/E:(3,4)(7,8)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s1s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 5.760430 3.420130 2.122715 2.184797 3.807283 2.893539 3.877781 1.103125 3.401028 2.750257 4.637527 4.096465 2.529677 5.311939 4.516238 3.229176 2.757528 6.550627 5.909985 3.958217 3.575853 6.801598 4.108376 2.484961 4.885636 2.586784 3.696069 4.875792 4.115147 0.000000 5.291018 2.645510 2.170159 2.166625 3.306142 3.520403 4.083050 1.116550 2.809054 2.765921 3.934715 4.232176 3.180779 5.229142 4.980399 3.542303 4.037574 6.570983 6.367532 4.592509 4.978682 7.058052 5.220641 2.497232 4.191925 3.727071 4.336823 5.024358 4.531443 1.798151 0.000000 4.488409 2.644633 2.166562 3.299092 2.167929 4.072439 3.522396 2.805117 1.116698 2.739925 3.937993 3.391600 4.139409 4.152675 4.033188 4.854610 5.097360 5.251598 5.150151 6.217573 6.404493 5.679140 6.888662 4.187517 2.498539 4.497676 5.024084 4.339205 3.741105 3.822690 2.702402 0.000000 4.582564 3.418622 2.124869 3.800306 2.185686 3.863603 2.897160 3.402391 1.104406 2.718278 4.639653 2.615050 4.172652 3.538804 2.670560 5.262018 4.772849 4.317943 3.621492 6.569498 6.180174 4.350875 6.963010 4.879774 2.487022 4.075451 4.868873 3.709725 2.598748 4.218196 3.827704 1.797896 0.000000 2.659068 4.393024 2.152224 4.217148 4.126329 4.991099 4.947419 2.846330 2.695590 1.117262 5.854468 2.159011 2.150361 2.706111 3.427398 2.580421 3.458774 4.102523 4.610674 3.993537 4.607960 4.883066 4.825690 4.942449 4.795355 4.888037 6.054998 5.997156 4.838174 3.267205 2.668374 2.482402 3.037106 0.000000 8.975755 2.198339 4.785130 2.821437 2.829011 2.846814 2.842189 4.286974 4.290374 6.247307 1.116580 7.064652 7.054258 8.276313 6.951649 7.931888 7.287216 9.234720 8.047560 8.900307 8.322813 9.131056 9.080707 2.977603 2.996979 3.940730 2.546661 2.526065 3.934128 4.997895 4.660283 4.667745 5.006573 6.525957 0.000000 8.777937 2.116009 4.923626 2.785633 3.442172 3.651639 4.007717 4.044299 4.552075 6.222880 1.104846 7.319790 6.923541 8.437959 7.543448 7.509623 7.384528 9.571410 8.778034 8.441775 8.323068 9.723652 8.818421 2.507243 3.709325 4.654588 3.539652 4.070204 5.084563 4.767362 4.000868 4.565914 5.500583 6.251944 1.796148 0.000000 8.485213 2.116489 4.925873 3.441966 2.780878 4.008744 3.634973 4.556302 4.045234 6.220305 1.104847 7.029050 7.255119 8.038543 7.162010 7.985519 7.808108 9.022046 8.235325 9.108594 8.946417 9.110753 9.548826 3.707515 2.504856 5.081299 4.089359 3.503519 4.637122 5.501938 4.569755 4.009652 4.769013 6.208022 1.796646 1.784750 0.000000 4.979887 4.868552 2.517192 4.416109 3.827938 3.865322 3.423223 3.801026 3.034868 2.720098 6.105971 2.151645 3.402335 3.393301 1.095994 4.792599 3.218554 3.911732 2.188058 5.752363 4.520795 3.446291 5.645986 5.408705 4.517017 3.362299 4.846763 4.318805 2.542296 3.969723 4.654572 3.983659 2.601273 3.722570 6.157180 6.875675 6.592010 0.000000 3.289003 5.955736 3.861436 5.403423 6.075488 6.322866 6.733370 3.880255 4.823999 2.750841 7.350340 3.779924 2.174433 4.006691 5.032884 1.096135 3.433291 5.324942 6.140652 2.178720 3.916100 6.265415 3.441699 5.765857 6.872300 6.014704 7.281696 7.818366 6.675276 3.717196 3.478365 4.592431 5.282846 2.300008 8.048091 7.464285 7.859392 5.315156 0.000000 5.304562 5.491277 2.942215 4.450219 5.052771 4.147901 4.604193 3.489135 4.269480 2.774105 6.774555 3.028623 2.176392 4.193531 2.844560 3.431810 1.095312 4.999597 3.913893 3.917098 2.176103 4.879415 3.442572 5.093560 6.029195 3.242273 5.024252 5.601564 4.083574 2.958034 4.326402 5.034488 4.377087 3.834936 6.872217 7.231357 7.529182 2.414473 4.337159 0.000000 2.864642 8.366944 5.885406 8.356432 7.375522 8.459663 7.824294 7.205269 5.948227 4.766823 9.738982 3.460880 5.387382 2.173361 3.909880 5.866191 5.967667 1.093902 3.442056 6.802743 6.892896 2.186231 7.272920 9.303943 7.639880 8.121806 9.542959 8.682495 7.100796 7.467829 7.374205 6.008163 5.227138 4.788180 10.186041 10.446828 9.857630 5.005279 5.796381 5.982630 0.000000 5.728098 7.111379 4.910930 6.863516 5.831389 6.152651 5.389370 6.291220 5.050673 4.741695 8.244563 3.459223 5.369364 3.890817 2.173607 6.622021 5.095712 3.437595 1.095365 7.478845 6.166363 2.180623 7.285796 7.887084 6.189717 5.662373 7.018122 5.997864 4.325044 6.458612 7.061655 5.859387 4.188099 5.561081 8.208668 9.133455 8.553535 2.523438 7.099734 4.317531 4.352746 0.000000 5.280034 7.791975 5.716040 6.878477 8.057127 7.648970 8.403972 5.450420 6.962343 4.737074 9.098657 5.628310 3.448113 5.866739 6.624528 2.177718 3.917643 6.979117 7.632797 1.095872 3.439014 7.790812 2.179111 6.983407 8.986570 7.099247 8.460359 9.485931 8.311985 4.805296 5.217505 6.915113 7.437225 4.663170 9.676325 9.057345 9.785820 6.795843 2.505479 5.012952 7.391422 8.474801 0.000000 6.726885 7.438127 5.135887 6.151793 7.311779 5.969109 6.810691 5.174741 6.586899 4.749280 8.634677 5.152812 3.448148 5.997228 5.158351 3.916069 2.175043 6.735481 5.986156 3.437974 1.096110 6.726155 2.180663 6.433240 8.354920 4.963382 6.608568 7.753145 6.411493 4.239737 5.814875 7.214485 6.820481 5.582858 8.715967 8.861157 9.517875 4.868641 5.012203 2.503893 7.540970 6.324552 4.346739 0.000000 4.944383 8.597393 6.196310 8.513895 7.351692 8.149676 7.349499 7.646859 6.221561 5.497031 9.848436 3.960272 6.135005 3.424238 3.441848 7.044646 6.222394 2.172836 2.187283 7.911489 7.190058 1.095205 7.981067 9.544753 7.579857 7.722573 9.129008 8.036872 6.394211 7.867269 8.146075 6.672957 5.283105 5.958142 10.028992 10.705206 10.011913 4.361216 7.287136 5.811244 2.515773 2.524312 8.722854 7.533168 0.000000 6.724065 8.413549 6.206126 7.193578 8.564302 7.512502 8.443092 5.972035 7.660092 5.480267 9.654599 6.157708 3.941282 6.670121 6.680596 3.444087 3.443952 7.572019 7.578630 2.181011 2.183603 7.988106 1.095894 7.275880 9.603491 6.686706 8.185696 9.467010 8.215395 5.024050 6.179305 7.965839 8.047992 5.898786 9.969236 9.674185 10.505174 6.634095 4.348302 4.348404 8.148286 8.168905 2.513862 2.514882 8.833819 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3055980 0.1861689 0.1484276</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= 278 278 278 278 278 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 17766 NPrTT= 88961 LenC2= 15836 LenP2D= 49886.</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= 284 RedAO= T EigKep= 6.91D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 273 274 274 274 274 MxSgAt= 46 MxSgA2= 46.</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">-1343.73352863332</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1343.84474719178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111218558461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.10176976257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257022570788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.11000120757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008231444998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13426143855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024260230986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13508161309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000820174541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13512970081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048087712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13514234338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012642573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13512048270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021860676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13512006429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000418411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13512114744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001083146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13512154214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000394702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13512157408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13512157524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13512157535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13512157538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-1344.13512158</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.339822212983e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.394390080002e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.587213984284e+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=830769691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264586 IEndB=      264586 NGot=  4160749568 MDV=  3341554298</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3341554298 LenY=  3341473201</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=  40470 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">2.48597843e-01 6.77236667e-02 -6.91394222e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006645102 0.000981560 0.045657130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012884760 0.004920534 0.019095872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012589312 -0.001798818 -0.023176845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017070178 0.000098787 0.005989039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016899490 0.000843013 0.005373666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002229359 -0.010996095 -0.013093633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000728796 0.004713439 -0.016786211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012632110 -0.006722703 -0.002217544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011907218 0.007177339 -0.007666302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003037291 -0.007005764 0.009474432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004804085 0.002216926 0.009144072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023234604 -0.038666141 0.014501130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021403625 0.033543602 -0.000798283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014713200 0.015397011 -0.029128592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008520571 0.009752873 -0.020778166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013384148 -0.006842128 0.011303362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002048054 -0.016791892 -0.021328468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007167149 0.013644948 0.006334339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000830989 -0.000897264 -0.014253764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010166940 -0.003306584 0.008137353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001354777 -0.006647415 -0.008963811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004992188 0.007786686 -0.002988911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006708622 -0.012581873 -0.002673934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002363303 -0.001227852 0.005529960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002107348 0.003568759 0.004516004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003948636 -0.003740303 -0.001413517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004576820 -0.005113108 -0.000849618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004242083 0.004687816 -0.002871645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004235028 0.002297462 -0.002474442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008606854 -0.003626795 -0.003980107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001283062 0.000757273 0.011966371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001584223 0.004873244 0.010073342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007778471 0.001585931 -0.003375724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005587459 0.006312756 0.015147407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008195909 -0.002031242 -0.011614582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001572771 -0.004906945 0.003816852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000960883 0.006154628 0.001382481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003691311 -0.007221717 0.001480987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000487774 0.005556434 0.005086911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007043320 0.006921686 0.001162226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000949716 0.003006772 0.004999527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001547364 0.000617401 -0.006393512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005034643 -0.002277656 0.004139555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001447515 -0.004271327 -0.005436504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003348887 0.005324419 -0.001162158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003394194 -0.006067676 -0.000885747</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045657130</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010436193</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">-1344.16251832830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16254820908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029880779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16254800121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000207863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16254837865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000377437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16254840092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16254840726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16254840747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16254840755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16254840750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000059</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">-1344.16254841</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">1.338186051267e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.318463134985e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.550266308705e+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=830769691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264586 IEndB=      264586 NGot=  4160749568 MDV=  3341554298</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3341554298 LenY=  3341473201</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=  40470 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="284">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="284">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.338186051267D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13190.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T12:30:44.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.008129 -0.051974 -0.128157 -0.195987 -0.195033 -0.488032 -0.489564 -0.394046 -0.380340 -0.310887 -0.669569 0.658773 0.467639 -0.480952 -0.360432 -0.448830 -0.427393 -0.238872 -0.258762 -0.237379 -0.260555 -0.238606 -0.252525 0.240655 0.239995 0.225466 0.234662 0.234255 0.229445 0.236809 0.210732 0.222324 0.219201 0.222234 0.200919 0.229593 0.229601 0.267316 0.251183 0.284961 0.251225 0.233353 0.229031 0.229931 0.235673 0.231050</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="284">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="46">-0.074094 -0.062789 -0.150467 -0.186500 -0.186308 -0.460578 -0.460202 -0.381004 -0.390425 -0.309459 -0.647167 0.575246 0.477593 -0.381026 -0.358058 -0.450886 -0.351790 -0.236110 -0.261602 -0.226503 -0.244188 -0.236155 -0.243792 0.231450 0.232182 0.220017 0.224124 0.226228 0.211927 0.233875 0.206327 0.209403 0.230618 0.229783 0.196656 0.226476 0.225828 0.269361 0.241790 0.238752 0.252744 0.230126 0.224906 0.223407 0.233473 0.226811</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">4.67108145e-01 -2.04330092e-02 -7.60620267e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1873 -0.0519 -1.9333</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2694</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.4459 -134.4195 -140.5270</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2206 0.3777 -4.8197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6484 3.3780 -2.7296 -0.2206 0.3777 -4.8197</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.0011 -33.5222 -50.1942 -25.6946 -0.8317 -21.0605 -3.4790 -14.2830 -26.7657 13.7229</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5862.7064 -3217.0748 -1428.7766 74.8246 159.2993 164.2474 95.6767 155.4792 75.5892 -1342.8834 -1278.8015 -746.6458 -2.7577 99.4857 65.4881</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1344.1625484</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.423E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.517E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.4820822,2.5114415,-2.0293593,-0.1640042,0.2808114,-3.583324</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H23Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4671081 -0.020433 -0.7606203</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.74985628"
                        y3="1.62352844"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006716 -0.000011878 0.000016881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011510 0.000016982 0.000025302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000460 0.000028193 -0.000001208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004329 -0.000013395 -0.000050581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006097 -0.000012436 -0.000018650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019176 -0.000016516 0.000046587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016969 0.000012669 0.000004021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000035585 -0.000014618 0.000010156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008608 -0.000009557 0.000011128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003337 0.000035064 -0.000033630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022777 0.000001950 -0.000014695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000052358 0.000019512 0.000057686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000042992 -0.000048750 0.000019222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000028808 -0.000013498 -0.000045299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008939 0.000004573 -0.000013062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000015468 0.000026486 -0.000008591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010639 0.000011582 -0.000000547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006391 0.000003384 -0.000002264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000923 -0.000008871 0.000000377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001436 -0.000000430 -0.000011385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010401 -0.000006502 -0.000005239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004309 0.000008778 0.000011846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005355 0.000003852 0.000003522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000062 0.000000625 0.000002360</array>
                     </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>
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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>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000001662 -0.000001117 0.000005174</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="3.76528253"
                        y3="0.00902719"
                        z3="0.80364846"/>
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                        y3="0.00430411"
                        z3="0.15148081"/>
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                        id="a4"
                        x3="3.1079348"
                        y3="-1.1703707"
                        z3="0.15085893"/>
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                        id="a5"
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                        z3="0.01916636"/>
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                        id="a6"
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                        y3="-0.89214396"
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23ClN2/c1-22-16-11-12-17(22)14-23(13-16)20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)21/h2-10,16-17,20H,11-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,20,21,19,22,16,17,15,18,6,7,8,9,13,4,5,12,14,10,1,2,3/E:(3,4)(7,8)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s1s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000046302</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">132</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H23ClN2)]</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="-2.74986"
                        y3="1.62353"
                        z3="2.29135"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.76528"
                        y3="0.00903"
                        z3="0.80365"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.91418"
                        y3="0.0043"
                        z3="0.15148"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.10793"
                        y3="-1.17037"
                        z3="0.15086"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.14065"
                        y3="1.12367"
                        z3="0.01917"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.1888"
                        y3="-0.89214"
                        z3="-1.39371"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.22236"
                        y3="0.6695"
                        z3="-1.48267"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.64114"
                        y3="-1.20553"
                        z3="0.63521"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.67378"
                        y3="1.24439"
                        z3="0.48984"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.49931"
                        y3="0.07228"
                        z3="0.63527"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.24453"
                        y3="-0.01609"
                        z3="0.7530"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.26372"
                        y3="1.1999"
                        z3="-0.07886"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.24208"
                        y3="-1.25913"
                        z3="0.42451"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.30541"
                        y3="1.93185"
                        z3="0.53437"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.98439"
                        y3="1.51126"
                        z3="-1.43659"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.82319"
                        y3="-1.92929"
                        z3="1.5272"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.37224"
                        y3="-1.82779"
                        z3="-0.86842"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.05012"
                        y3="2.91961"
                        z3="-0.14043"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.71001"
                        y3="2.49431"
                        z3="-2.13844"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.52132"
                        y3="-3.14585"
                        z3="1.34627"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.06186"
                        y3="-3.04486"
                        z3="-1.05171"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.75046"
                        y3="3.20066"
                        z3="-1.4914"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.64244"
                        y3="-3.70849"
                        z3="0.05595"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.6115"
                        y3="-2.10516"
                        z3="0.45327"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.6653"
                        y3="2.07465"
                        z3="0.21769"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.31305"
                        y3="-1.31117"
                        z3="-1.91713"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.09952"
                        y3="-1.34346"
                        z3="-1.82741"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.15721"
                        y3="1.03033"
                        z3="-1.94878"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.37461"
                        y3="1.06594"
                        z3="-2.06699"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.13529"
                        y3="-2.1048"
                        z3="0.24493"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.64931"
                        y3="-1.26598"
                        z3="1.75009"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.67937"
                        y3="1.43156"
                        z3="1.59072"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.18819"
                        y3="2.10584"
                        z3="-0.00192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.5196"
                        y3="0.28828"
                        z3="1.73127"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.67954"
                        y3="-0.08966"
                        z3="-0.27273"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.61011"
                        y3="-0.87796"
                        z3="1.3397"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.63709"
                        y3="0.90285"
                        z3="1.22429"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.16095"
                        y3="0.96574"
                        z3="-1.91153"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.73282"
                        y3="-1.49519"
                        z3="2.52964"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.92367"
                        y3="-1.31771"
                        z3="-1.72767"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.84674"
                        y3="3.45658"
                        z3="0.3827"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.46646"
                        y3="2.71027"
                        z3="-3.18432"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.96815"
                        y3="-3.65136"
                        z3="2.20982"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.15169"
                        y3="-3.47496"
                        z3="-2.0559"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.32377"
                        y3="3.9664"
                        z3="-2.02473"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.18301"
                        y3="-4.65106"
                        z3="-0.08668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 Cl 1 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.6803999999998</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/C20H23ClN2/c1-22-16-11-12-17(22)14-23(13-16)20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)21/h2-10,16-17,20H,11-14H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,20,21,19,22,16,17,15,18,6,7,8,9,13,4,5,12,14,10,1,2,3/E:(3,4)(7,8)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s1s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/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-3895.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=000046302-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000046302</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="46">3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="46">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000299 0.000078 0.093922 0.025391</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.890618e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2085.8482245502</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">656</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">284</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="-2.749856"
                                 y3="1.623528"
                                 z3="2.291349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.765283"
                                 y3="0.009027"
                                 z3="0.803648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.914175"
                                 y3="0.004304"
                                 z3="0.151481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.107935"
                                 y3="-1.170371"
                                 z3="0.150859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.140651"
                                 y3="1.123665"
                                 z3="0.019166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.188801"
                                 y3="-0.892144"
                                 z3="-1.393706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.222356"
                                 y3="0.669501"
                                 z3="-1.482672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.641142"
                                 y3="-1.205529"
                                 z3="0.635207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.673777"
                                 y3="1.244391"
                                 z3="0.489835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.49931"
                                 y3="0.072277"
                                 z3="0.635271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.244527"
                                 y3="-0.016094"
                                 z3="0.752995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.263716"
                                 y3="1.199896"
                                 z3="-0.078862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.242078"
                                 y3="-1.259126"
                                 z3="0.424505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.305414"
                                 y3="1.93185"
                                 z3="0.534369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.984386"
                                 y3="1.511264"
                                 z3="-1.436592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.823188"
                                 y3="-1.929288"
                                 z3="1.527196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.372239"
                                 y3="-1.827793"
                                 z3="-0.868421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.050116"
                                 y3="2.919608"
                                 z3="-0.140434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.710012"
                                 y3="2.494307"
                                 z3="-2.138443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.521316"
                                 y3="-3.145853"
                                 z3="1.346265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.061858"
                                 y3="-3.044858"
                                 z3="-1.051709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.750455"
                                 y3="3.200664"
                                 z3="-1.491403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.642436"
                                 y3="-3.708494"
                                 z3="0.055952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.611499"
                                 y3="-2.105165"
                                 z3="0.453267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.665299"
                                 y3="2.074647"
                                 z3="0.217686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.313054"
                                 y3="-1.311171"
                                 z3="-1.917125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.099524"
                                 y3="-1.343455"
                                 z3="-1.827408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.157207"
                                 y3="1.030327"
                                 z3="-1.948777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.374605"
                                 y3="1.065941"
                                 z3="-2.066988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.135286"
                                 y3="-2.104795"
                                 z3="0.244929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.649311"
                                 y3="-1.265977"
                                 z3="1.75009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.679374"
                                 y3="1.431555"
                                 z3="1.590722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.188188"
                                 y3="2.10584"
                                 z3="-0.001919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.519599"
                                 y3="0.288275"
                                 z3="1.731267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.679538"
                                 y3="-0.089659"
                                 z3="-0.272726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.610114"
                                 y3="-0.877957"
                                 z3="1.339699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.637089"
                                 y3="0.902853"
                                 z3="1.224289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.160954"
                                 y3="0.965737"
                                 z3="-1.911527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.732815"
                                 y3="-1.495187"
                                 z3="2.529644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.923672"
                                 y3="-1.317712"
                                 z3="-1.727673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.846744"
                                 y3="3.456578"
                                 z3="0.3827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.466456"
                                 y3="2.710269"
                                 z3="-3.184323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.968149"
                                 y3="-3.651362"
                                 z3="2.209825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.151687"
                                 y3="-3.474962"
                                 z3="-2.0559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.32377"
                                 y3="3.966401"
                                 z3="-2.024725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.183009"
                                 y3="-4.651055"
                                 z3="-0.086683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6803999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23ClN2/c1-22-16-11-12-17(22)14-23(13-16)20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)21/h2-10,16-17,20H,11-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,20,21,19,22,16,17,15,18,6,7,8,9,13,4,5,12,14,10,1,2,3/E:(3,4)(7,8)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s1s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1081">0.000000 6.875093 0.000000 4.541591 2.924750 0.000000 6.833834 1.499740 2.488462 0.000000 6.333305 1.499332 2.495530 2.298046 0.000000 7.428047 2.443932 2.892256 1.571506 2.462115 0.000000 7.128865 2.440954 2.905278 2.463056 1.571133 1.564537 0.000000 5.479711 2.452650 1.492035 1.545092 2.837812 2.570982 3.240584 0.000000 4.791422 2.449286 1.493082 2.828920 1.545258 3.226113 2.572815 2.454446 0.000000 3.195924 4.268384 1.495531 3.845913 3.838531 4.318451 4.323558 2.492854 2.473320 0.000000 8.304520 1.480324 4.371977 2.501989 2.502768 3.098677 3.091508 3.796447 3.795831 5.745723 0.000000 2.829483 5.242883 2.495137 4.978179 4.406117 5.092186 4.730417 3.838511 2.992367 1.538125 6.672919 0.000000 3.750759 5.179346 2.514006 4.359515 5.005028 4.803463 5.223801 2.891405 3.843706 1.539078 6.612797 2.510107 0.000000 1.838361 6.373627 3.771974 6.251016 5.529758 6.471384 6.018158 5.042680 4.038384 2.594264 7.800249 1.413133 3.365276 0.000000 4.126382 5.462119 2.897833 5.143759 4.391514 4.815984 4.290381 4.308911 3.293656 2.568774 6.776907 1.420706 3.347409 2.409708 0.000000 3.750353 5.959161 3.622779 5.175542 6.019499 5.892993 6.424214 3.649802 4.834989 2.560165 7.362900 3.561492 1.415180 4.015798 4.617903 0.000000 4.877868 5.706475 3.102333 4.641454 5.464896 4.685558 5.265367 3.424701 4.534467 2.575531 7.049315 3.130828 1.418443 4.119897 3.409186 2.439803 0.000000 2.771921 7.470772 4.929484 7.398268 6.447983 7.417832 6.797683 6.294940 5.051609 3.900721 8.844075 2.480408 4.588025 1.409115 2.816150 5.272394 5.087539 0.000000 4.632773 6.694130 4.281381 6.471737 5.482962 6.001754 5.299831 5.710705 4.463201 3.876276 7.939026 2.473167 4.569018 2.795494 1.409078 5.746121 4.517477 2.443113 0.000000 4.867485 7.054717 4.811818 6.084406 7.214419 6.722506 7.453159 4.647205 6.132416 3.866572 8.393788 4.743214 2.458827 5.146733 5.638722 1.414266 2.821789 6.267354 6.679282 0.000000 5.783010 6.835505 4.427395 5.629088 6.751997 5.685117 6.473416 4.465538 5.893130 3.873498 8.112560 4.427347 2.457659 5.229014 4.697588 2.819966 1.410821 6.114076 5.655717 2.443682 0.000000 4.098362 7.609773 5.132767 7.491576 6.426576 7.213556 6.487013 6.574430 5.227441 4.401954 8.905313 2.865089 5.082876 2.431399 2.444601 6.023966 5.250997 1.412058 1.414257 6.955799 6.298733 0.000000 5.782646 7.445661 5.142322 6.286322 7.536260 6.636012 7.478636 4.994939 6.583997 4.384385 8.736353 5.100131 2.845389 5.670621 5.676503 2.449755 2.450490 6.643531 6.645263 1.412849 1.415767 7.081133 0.000000 7.599246 2.148540 3.437512 1.104023 3.291730 2.249756 3.405593 2.173650 3.869836 4.655441 2.668489 5.913908 4.926847 7.163374 6.145916 5.542570 5.163472 8.365282 7.496038 6.284258 5.944321 8.509290 6.468402 0.000000 6.757056 2.149450 3.443746 3.293215 1.104098 3.409616 2.249856 3.876995 2.174753 4.639809 2.674269 5.014810 5.936259 5.980810 4.967253 6.918801 6.464167 6.777832 5.883998 8.173219 7.785950 6.734300 8.559112 4.186791 0.000000 7.208104 3.354772 2.822493 2.219959 3.219094 1.102943 2.222305 2.641406 3.568337 4.042035 4.171367 4.741092 4.257335 6.152825 4.366940 5.417925 3.866272 7.058308 5.542175 6.114483 4.784817 6.795367 5.847826 2.816939 4.224896 0.000000 8.525324 2.977143 3.984834 2.219628 3.227376 1.105077 2.222669 3.482404 4.236840 5.405401 3.119519 6.187923 5.797494 7.571581 5.843655 6.831917 5.576238 8.493347 6.969639 7.560183 6.438875 8.227036 7.388808 2.453538 4.006792 1.789013 0.000000 8.126381 2.961841 3.997632 3.217532 2.216957 2.223018 1.105168 4.243419 3.487130 5.410944 3.094646 5.736876 6.326637 6.981707 5.189375 7.523751 6.317499 7.667137 6.050080 8.538176 7.489234 7.255022 8.527046 3.987345 2.454820 2.980690 2.377583 0.000000 6.750267 3.360298 2.860338 3.233838 2.223105 2.224932 1.103300 3.605468 2.657132 4.068041 4.166480 4.148249 4.969293 5.423969 3.446525 6.285779 4.883554 6.047751 4.327751 7.304762 6.132835 5.581629 7.243811 4.235269 2.811248 2.382626 2.972866 1.786872 0.000000 5.760430 3.420131 2.122716 2.184798 3.807284 2.893540 3.877781 1.103126 3.401029 2.750257 4.637528 4.096466 2.529676 5.311939 4.516238 3.229176 2.757528 6.550627 5.909985 3.958217 3.575852 6.801597 4.108375 2.484962 4.885636 2.586784 3.696069 4.875791 4.115147 0.000000 5.291018 2.645510 2.170159 2.166625 3.306143 3.520403 4.083050 1.116550 2.809055 2.765921 3.934715 4.232177 3.180779 5.229142 4.980399 3.542303 4.037574 6.570983 6.367533 4.592509 4.978682 7.058052 5.220640 2.497232 4.191925 3.727072 4.336824 5.024358 4.531443 1.798151 0.000000 4.488408 2.644634 2.166562 3.299092 2.167929 4.072439 3.522396 2.805117 1.116698 2.739925 3.937993 3.391601 4.139409 4.152675 4.033187 4.854610 5.097360 5.251598 5.150151 6.217573 6.404493 5.679140 6.888662 4.187517 2.498538 4.497676 5.024084 4.339204 3.741104 3.822690 2.702403 0.000000 4.582564 3.418623 2.124869 3.800306 2.185686 3.863603 2.897160 3.402391 1.104406 2.718279 4.639654 2.615050 4.172652 3.538804 2.670559 5.262018 4.772848 4.317942 3.621492 6.569498 6.180174 4.350875 6.963010 4.879774 2.487022 4.075451 4.868873 3.709725 2.598747 4.218196 3.827704 1.797896 0.000000 2.659067 4.393025 2.152225 4.217148 4.126330 4.991100 4.947420 2.846331 2.695591 1.117262 5.854469 2.159011 2.150361 2.706111 3.427398 2.580421 3.458774 4.102523 4.610674 3.993536 4.607960 4.883066 4.825690 4.942450 4.795354 4.888038 6.054999 5.997156 4.838173 3.267205 2.668375 2.482403 3.037106 0.000000 8.975755 2.198338 4.785130 2.821437 2.829011 2.846814 2.842189 4.286975 4.290374 6.247307 1.116580 7.064652 7.054258 8.276313 6.951649 7.931888 7.287216 9.234720 8.047560 8.900307 8.322814 9.131056 9.080707 2.977602 2.996979 3.940730 2.546661 2.526066 3.934129 4.997896 4.660283 4.667745 5.006573 6.525958 0.000000 8.777936 2.116009 4.923626 2.785632 3.442172 3.651638 4.007717 4.044299 4.552074 6.222879 1.104845 7.319790 6.923540 8.437959 7.543447 7.509623 7.384527 9.571409 8.778034 8.441774 8.323067 9.723652 8.818420 2.507242 3.709325 4.654587 3.539652 4.070204 5.084562 4.767362 4.000867 4.565914 5.500583 6.251944 1.796148 0.000000 8.485213 2.116488 4.925873 3.441966 2.780878 4.008744 3.634973 4.556302 4.045233 6.220305 1.104847 7.029050 7.255119 8.038543 7.162010 7.985519 7.808107 9.022045 8.235325 9.108593 8.946417 9.110753 9.548825 3.707514 2.504857 5.081298 4.089359 3.503519 4.637122 5.501938 4.569755 4.009652 4.769013 6.208022 1.796646 1.784750 0.000000 4.979886 4.868553 2.517192 4.416110 3.827938 3.865323 3.423223 3.801026 3.034868 2.720098 6.105972 2.151645 3.402336 3.393301 1.095994 4.792599 3.218554 3.911731 2.188058 5.752364 4.520796 3.446291 5.645986 5.408705 4.517017 3.362299 4.846764 4.318805 2.542296 3.969724 4.654573 3.983659 2.601273 3.722570 6.157181 6.875675 6.592010 0.000000 3.289003 5.955737 3.861436 5.403423 6.075488 6.322866 6.733370 3.880255 4.824000 2.750841 7.350340 3.779925 2.174433 4.006691 5.032884 1.096135 3.433291 5.324943 6.140653 2.178719 3.916100 6.265415 3.441699 5.765857 6.872299 6.014705 7.281696 7.818365 6.675275 3.717196 3.478364 4.592431 5.282846 2.300008 8.048091 7.464285 7.859391 5.315157 0.000000 5.304562 5.491277 2.942215 4.450219 5.052770 4.147900 4.604193 3.489134 4.269479 2.774105 6.774555 3.028623 2.176393 4.193531 2.844560 3.431811 1.095312 4.999597 3.913892 3.917099 2.176104 4.879414 3.442573 5.093560 6.029194 3.242272 5.024252 5.601563 4.083573 2.958034 4.326402 5.034487 4.377087 3.834936 6.872217 7.231356 7.529181 2.414473 4.337160 0.000000 2.864642 8.366944 5.885406 8.356433 7.375522 8.459663 7.824295 7.205269 5.948227 4.766823 9.738982 3.460879 5.387383 2.173361 3.909880 5.866191 5.967668 1.093902 3.442056 6.802743 6.892896 2.186230 7.272921 9.303943 7.639879 8.121806 9.542959 8.682494 7.100796 7.467829 7.374205 6.008162 5.227137 4.788180 10.186041 10.446827 9.857630 5.005279 5.796382 5.982631 0.000000 5.728098 7.111379 4.910931 6.863517 5.831388 6.152650 5.389370 6.291220 5.050673 4.741695 8.244563 3.459222 5.369365 3.890817 2.173607 6.622021 5.095712 3.437595 1.095365 7.478845 6.166363 2.180623 7.285796 7.887084 6.189716 5.662373 7.018122 5.997863 4.325044 6.458612 7.061655 5.859387 4.188098 5.561081 8.208668 9.133454 8.553535 2.523438 7.099734 4.317531 4.352746 0.000000 5.280034 7.791976 5.716040 6.878478 8.057128 7.648971 8.403972 5.450421 6.962344 4.737074 9.098658 5.628311 3.448113 5.866739 6.624529 2.177718 3.917644 6.979118 7.632797 1.095872 3.439014 7.790811 2.179110 6.983408 8.986569 7.099248 8.460360 9.485931 8.311985 4.805295 5.217505 6.915114 7.437226 4.663170 9.676326 9.057345 9.785820 6.795844 2.505479 5.012953 7.391422 8.474802 0.000000 6.726885 7.438127 5.135887 6.151792 7.311779 5.969109 6.810690 5.174740 6.586899 4.749279 8.634677 5.152812 3.448148 5.997228 5.158351 3.916069 2.175043 6.735481 5.986156 3.437974 1.096111 6.726155 2.180663 6.433240 8.354919 4.963382 6.608568 7.753144 6.411493 4.239736 5.814874 7.214485 6.820480 5.582857 8.715966 8.861156 9.517875 4.868641 5.012203 2.503893 7.540970 6.324552 4.346739 0.000000 4.944383 8.597394 6.196310 8.513896 7.351692 8.149676 7.349499 7.646859 6.221561 5.497031 9.848437 3.960272 6.135006 3.424238 3.441848 7.044646 6.222395 2.172836 2.187283 7.911489 7.190058 1.095206 7.981068 9.544753 7.579857 7.722573 9.129009 8.036872 6.394211 7.867270 8.146075 6.672957 5.283105 5.958142 10.028992 10.705206 10.011914 4.361216 7.287136 5.811244 2.515774 2.524312 8.722855 7.533169 0.000000 6.724065 8.413550 6.206127 7.193578 8.564302 7.512502 8.443092 5.972035 7.660093 5.480267 9.654599 6.157709 3.941283 6.670121 6.680597 3.444087 3.443953 7.572020 7.578630 2.181011 2.183603 7.988106 1.095895 7.275881 9.603491 6.686707 8.185697 9.467009 8.215396 5.024050 6.179305 7.965840 8.047992 5.898786 9.969237 9.674185 10.505174 6.634096 4.348302 4.348405 8.148287 8.168906 2.513862 2.514883 8.833820 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H23ClN2</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="-2.98508"
                                 y3="-0.971388"
                                 z3="-2.136487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.748324"
                                 y3="-0.176601"
                                 z3="-0.997852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.96565"
                                 y3="-0.011195"
                                 z3="-0.112678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.260682"
                                 y3="0.950411"
                                 z3="-0.136882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.072314"
                                 y3="-1.33232"
                                 z3="-0.323079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.422744"
                                 y3="0.446474"
                                 z3="1.342785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.305664"
                                 y3="-1.108385"
                                 z3="1.214406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.774137"
                                 y3="1.185872"
                                 z3="-0.486239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.571018"
                                 y3="-1.252451"
                                 z3="-0.680225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.478301"
                                 y3="0.117784"
                                 z3="-0.480078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.222464"
                                 y3="-0.291288"
                                 z3="-1.069375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.299324"
                                 y3="-1.028107"
                                 z3="0.135293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.066863"
                                 y3="1.465911"
                                 z3="-0.027409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.45013"
                                 y3="-1.568066"
                                 z3="-0.481986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.956902"
                                 y3="-1.55552"
                                 z3="1.409259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.654654"
                                 y3="2.337143"
                                 z3="-0.975137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.047123"
                                 y3="1.851715"
                                 z3="1.337416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.240359"
                                 y3="-2.572214"
                                 z3="0.11201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.725804"
                                 y3="-2.560622"
                                 z3="2.028984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.212558"
                                 y3="3.572404"
                                 z3="-0.571375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.596365"
                                 y3="3.086369"
                                 z3="1.742854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.875199"
                                 y3="-3.070596"
                                 z3="1.381726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.184636"
                                 y3="3.951838"
                                 z3="0.789284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.832743"
                                 y3="1.870257"
                                 z3="-0.350185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.483454"
                                 y3="-2.28781"
                                 z3="-0.693263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.632872"
                                 y3="0.862267"
                                 z3="1.990629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.402655"
                                 y3="0.747415"
                                 z3="1.755587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.230329"
                                 y3="-1.614652"
                                 z3="1.546196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.466075"
                                 y3="-1.507532"
                                 z3="1.808581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.39008"
                                 y3="2.06109"
                                 z3="0.06456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.709106"
                                 y3="1.405327"
                                 z3="-1.579077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.479583"
                                 y3="-1.278811"
                                 z3="-1.792861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.037607"
                                 y3="-2.128896"
                                 z3="-0.271532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.597971"
                                 y3="0.064616"
                                 z3="-1.589639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.734425"
                                 y3="-0.405417"
                                 z3="-0.083667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.63008"
                                 y3="0.609964"
                                 z3="-1.561592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.486356"
                                 y3="-1.16411"
                                 z3="-1.693257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.051237"
                                 y3="-1.159869"
                                 z3="1.883004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.679741"
                                 y3="2.045665"
                                 z3="-2.03151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.5921"
                                 y3="1.185158"
                                 z3="2.077933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.121988"
                                 y3="-2.954883"
                                 z3="-0.410403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.431466"
                                 y3="-2.945888"
                                 z3="3.011206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.666625"
                                 y3="4.234921"
                                 z3="-1.316915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.571015"
                                 y3="3.373608"
                                 z3="2.800355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.483113"
                                 y3="-3.850865"
                                 z3="1.851934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.616396"
                                 y3="4.908502"
                                 z3="1.104503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 Cl 1 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">303.6803999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23ClN2/c1-22-16-11-12-17(22)14-23(13-16)20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)21/h2-10,16-17,20H,11-14H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,23,20,21,19,22,16,17,15,18,6,7,8,9,13,4,5,12,14,10,1,2,3/E:(3,4)(7,8)(11,12)(13,14)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,18.3,19.3/rA:46ClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5s6;s3s4;s3s5;s3;s2;s10;s10;s1s12;s12;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3055980 0.1861689 0.1484276</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= 17766 NPrTT= 88961 LenC2= 15836 LenP2D= 49886.</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= 284 RedAO= T EigKep= 6.91D-04 NBF= 284</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284</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= 274 274 274 274 274 MxSgAt= 46 MxSgA2= 46.</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">-1343.80979424241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1343.90189388940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092099646994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.12571369162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223819802219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.13069997760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004986285976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16118424144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030484263839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16219080735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001006565916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16224593048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055123131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16226719696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021266478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16249781298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000230616017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16249711256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000700413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16249851560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001403032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16249876777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16249884629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16249884753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16249884770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1344.16249884768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1344.16249885</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.338186486212e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.318463690957e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.550266481347e+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">Keep J ints in memory in canonical form, NReq=830769595.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      264490 IEndB=      264490 NGot=   939524096 MDV=   120328922</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   120328922 LenY=   120247825</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=  40470 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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 939523348 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="9">Keep J ints in memory in canonical form, NReq=830518620.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</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="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.70D+02 8.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 7.04D+01 1.73D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 3.84D-01 6.29D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.45D-04 8.42D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.08D-08 1.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 3.10D-12 1.50D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.21D-15 2.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 648 with 141 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 226.10 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">227.864 -0.990 237.487 9.779 -14.794 212.950</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">347.346 -1.582 406.416 44.725 -40.052 451.558</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">PT6161.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T09:45:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-100.70053 -13.99016 -13.97991 -9.96522 -9.93946 -9.92716 -9.91967 -9.91852 -9.91844 -9.91604 -9.91327 -9.91236 -9.90978 -9.90881 -9.90702 -9.90599 -9.90453 -9.90423 -9.90395 -9.90178 -9.90089 -9.88595 -9.88472 -9.17954 -7.00505 -6.99171 -6.99138 -0.86276 -0.82718 -0.80406 -0.77292 -0.75653 -0.71449 -0.68963 -0.68703 -0.67665 -0.67125 -0.66597 -0.63328 -0.60513 -0.58443 -0.56331 -0.54808 -0.54544 -0.53713 -0.51369 -0.50969 -0.46609 -0.46564 -0.46273 -0.44819 -0.42737 -0.41488 -0.41278 -0.40826 -0.40190 -0.39768 -0.39454 -0.38231 -0.38109 -0.37787 -0.37078 -0.36160 -0.36082 -0.34930 -0.34708 -0.34470 -0.33606 -0.33117 -0.32511 -0.31639 -0.31149 -0.29941 -0.29588 -0.29362 -0.28777 -0.28345 -0.28102 -0.27832 -0.26699 -0.26655 -0.23366 -0.22345 -0.22124 -0.21293 -0.16743 -0.16125</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="197">-0.05380 -0.04488 -0.03509 -0.02948 -0.01470 0.06743 0.07931 0.08968 0.09072 0.09381 0.09801 0.10090 0.10903 0.11430 0.11894 0.12166 0.12305 0.13216 0.13378 0.13799 0.14049 0.14223 0.14395 0.15031 0.15158 0.16008 0.16376 0.16684 0.17431 0.17848 0.18312 0.18969 0.19161 0.19564 0.19896 0.20355 0.20746 0.21229 0.21568 0.22565 0.22727 0.23419 0.23818 0.24232 0.24983 0.25790 0.25990 0.26802 0.27720 0.27810 0.28443 0.28999 0.29457 0.29855 0.30525 0.30728 0.31312 0.31835 0.33098 0.33471 0.34273 0.34463 0.34969 0.35005 0.35520 0.35891 0.36818 0.36984 0.37314 0.37873 0.38471 0.38749 0.39352 0.39596 0.40330 0.40479 0.41254 0.41922 0.42060 0.43298 0.43576 0.44016 0.44492 0.44679 0.45203 0.45675 0.46194 0.47164 0.47635 0.47906 0.48923 0.50123 0.50827 0.52137 0.53677 0.54561 0.55082 0.55754 0.56799 0.57988 0.59162 0.59886 0.61094 0.61909 0.62108 0.63726 0.64704 0.65338 0.66013 0.67973 0.68608 0.69765 0.71620 0.73067 0.75187 0.75426 0.76996 0.77805 0.79129 0.83061 0.84657 0.86071 0.87002 0.88321 0.90083 0.90726 0.91567 0.92314 0.93330 0.93566 0.94539 0.96851 0.97316 0.99250 1.01087 1.02271 1.02740 1.02960 1.04610 1.06121 1.06189 1.08604 1.09539 1.10381 1.10613 1.11313 1.12367 1.14036 1.15746 1.17730 1.18321 1.19413 1.21710 1.22403 1.23039 1.25095 1.26275 1.28036 1.30115 1.30890 1.31359 1.34870 1.38529 1.40461 1.44872 1.49785 1.52817 1.56014 1.56981 1.67748 5.89519 5.91933 5.95017 8.86359 22.30252 22.38982 22.49949 22.53232 22.56283 22.56792 22.57561 22.59242 22.59336 22.60366 22.65208 22.65841 22.66250 22.68658 22.69381 22.70068 22.70334 22.71315 22.77594 22.80157 31.55465 31.57759 217.77115</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">Cl N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="46">-0.074073 -0.062909 -0.150464 -0.186530 -0.186029 -0.460603 -0.460212 -0.381125 -0.390466 -0.309285 -0.647180 0.575366 0.477883 -0.381164 -0.357885 -0.451027 -0.351873 -0.236184 -0.261674 -0.226571 -0.244203 -0.236124 -0.243784 0.231450 0.232120 0.220024 0.224127 0.226230 0.211924 0.233849 0.206361 0.209406 0.230589 0.229729 0.196663 0.226500 0.225825 0.269290 0.241771 0.238768 0.252741 0.230156 0.224920 0.223407 0.233455 0.226813</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 N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.074073 -0.062909 -0.150464 0.044921 0.046091 -0.016452 -0.022058 0.059085 0.049528 -0.079556 0.001808 0.575366 0.477883 -0.381164 -0.088595 -0.209256 -0.113105 0.016557 -0.031518 -0.001651 -0.020796 -0.002669 -0.016971</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">5.19728246e-01 -1.31349104e-01 7.14116592e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.27863555e+02 -9.89907022e-01 2.37487396e+02 9.77917348e+00 -1.47942258e+01 2.12950305e+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">-12.6401 -6.2573 -0.0011 0.0006 0.0015 6.3624 9.7897 42.0974 46.9880</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="132">-5.3822 42.0500 46.9742 50.1904 65.0823 69.2769 133.0744 153.4645 165.5175 177.2142 204.5481 209.7021 222.5707 239.7953 256.2874 282.0803 315.7939 343.9330 352.9595 365.9210 393.9139 401.5108 403.1433 452.1805 467.5686 495.0106 510.4715 543.9376 602.4665 614.6577 617.9349 639.7660 679.8087 700.5621 720.3141 727.0440 751.1679 759.4644 763.3345 779.6545 791.0097 817.2069 825.5293 832.0047 850.0276 859.8102 882.3173 909.1692 914.6791 923.8001 963.0977 967.5469 973.0188 985.3718 990.8955 993.3638 1002.7901 1008.9970 1011.8706 1019.8088 1027.2181 1037.3374 1051.5732 1064.0591 1079.5126 1094.9824 1113.1587 1122.4425 1129.8291 1138.1503 1147.9182 1168.4908 1171.1641 1182.3727 1185.5372 1188.3333 1196.6234 1205.1973 1210.5118 1231.3898 1245.3693 1258.4979 1267.1259 1277.7360 1280.7354 1306.4462 1308.4998 1315.7645 1336.6529 1342.7789 1345.3463 1370.1683 1382.6538 1389.8970 1424.2965 1428.0530 1441.4391 1450.7034 1454.2472 1458.8552 1462.1482 1470.5847 1476.3560 1480.1571 1482.0312 1572.4981 1593.8772 1602.9372 1610.7648 2882.4284 2885.3384 2890.9855 2899.2337 3001.5912 3015.4048 3021.9171 3038.0339 3043.9992 3051.0601 3059.1954 3063.7309 3076.2516 3086.8599 3121.2009 3127.4730 3129.0689 3140.1429 3142.2800 3149.9220 3156.2182 3163.5688 3173.1499</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">4.3007 5.9344 3.6972 4.9253 4.9644 4.1621 5.4917 4.1945 4.1147 2.2996 1.3946 1.9903 3.7740 3.9453 3.5163 4.9987 3.0677 3.8534 2.1539 3.7404 2.0928 3.4730 5.5811 3.4483 4.1449 3.8681 3.5246 3.4255 5.5408 4.5364 4.4033 5.1605 6.4669 1.7492 3.4136 4.0551 4.3771 2.4326 1.2819 1.8598 3.9224 2.9156 2.7278 2.7964 1.2642 3.0887 1.4057 2.8601 1.8714 1.5272 1.3583 2.0220 1.3992 2.5639 4.8375 1.3969 1.3414 4.2994 2.0986 2.7290 2.1562 2.0423 1.6508 2.0363 1.6707 2.2527 1.5942 1.7352 1.9026 2.4278 1.1906 1.0646 1.0674 2.2808 1.5198 1.6196 2.0342 1.3396 1.5803 1.4454 1.7426 1.3999 1.2778 1.3819 1.4259 1.5469 1.4668 1.4065 1.3344 1.4473 1.5048 2.5911 3.6929 2.5363 2.1522 1.1676 2.0925 1.0823 2.4636 1.0812 1.0744 1.1024 1.0886 2.2200 1.0488 6.2618 6.0569 7.0361 6.1630 1.0812 1.0533 1.0699 1.0688 1.0607 1.0638 1.0761 1.0889 1.0875 1.0883 1.0899 1.1019 1.1005 1.1043 1.0844 1.0874 1.0858 1.0920 1.0903 1.0956 1.0950 1.1013 1.0990</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0001 0.0062 0.0048 0.0073 0.0124 0.0118 0.0573 0.0582 0.0664 0.0425 0.0344 0.0516 0.1101 0.1337 0.1361 0.2343 0.1802 0.2686 0.1581 0.2951 0.1913 0.3299 0.5344 0.4154 0.5339 0.5584 0.5411 0.5971 1.1849 1.0098 0.9906 1.2445 1.7608 0.5058 1.0435 1.2629 1.4552 0.8267 0.4401 0.6661 1.4460 1.1472 1.0953 1.1405 0.5382 1.3453 0.6448 1.3929 0.9225 0.7679 0.7423 1.1153 0.7805 1.4668 2.7985 0.8121 0.7947 2.5789 1.2660 1.6722 1.3405 1.2948 1.0755 1.3584 1.1471 1.5914 1.1639 1.2880 1.4310 1.8530 0.9243 0.8564 0.8626 1.8787 1.2585 1.3475 1.7162 1.1464 1.3644 1.2913 1.5923 1.3063 1.2088 1.3293 1.3780 1.5556 1.4797 1.4347 1.4046 1.5375 1.6047 2.8660 4.1595 2.8868 2.5723 1.4029 2.5616 1.3420 3.0697 1.3557 1.3533 1.4047 1.3980 2.8656 1.3573 9.1228 9.0658 10.6515 9.4211 5.2925 5.1667 5.2685 5.2931 5.6305 5.6991 5.7897 5.9211 5.9370 5.9689 6.0095 6.0939 6.1358 6.1998 6.2242 6.2668 6.2639 6.3443 6.3431 6.4047 6.4271 6.4942 6.5200</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.0878 0.0504 0.0228 0.0355 0.8011 0.2450 3.9176 0.2785 0.9928 0.1573 0.2933 0.4384 0.7376 1.1504 0.5193 2.0572 0.1436 1.9641 1.4415 0.0953 3.1004 2.0559 4.4819 4.0517 1.6439 3.8549 2.2232 4.4000 8.1465 7.8681 10.3570 2.4800 30.2093 51.6018 10.7973 9.6406 0.7293 20.8667 79.7961 5.2989 6.7052 0.3980 28.9239 3.8918 0.1479 0.8925 0.5439 2.7679 3.1337 5.4599 2.7779 11.7804 0.2217 5.6320 0.2608 1.0717 9.2069 54.3562 7.4701 22.7812 6.8872 5.4226 2.5067 10.6513 16.2582 8.7463 0.7391 3.8328 7.3722 47.4194 8.3319 2.3362 0.5997 17.5060 6.7412 8.3028 0.5093 3.5220 7.5651 11.4480 2.3303 8.1733 9.6779 3.8631 3.0461 2.4500 1.2366 5.2601 0.9927 6.8146 14.3848 4.3190 3.3134 6.1329 21.3073 4.2641 9.1933 3.7607 34.1330 5.4518 13.2139 6.1321 32.5244 15.0508 4.1864 11.1589 0.7128 1.8270 3.7020 20.4486 100.6144 46.1654 103.2408 20.6384 49.7871 59.4992 8.3383 63.5822 46.1281 16.1271 3.1298 34.1141 79.8383 2.3870 0.8900 2.3562 23.9407 4.7278 28.5846 19.7854 21.7269 16.6970</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                             dictRef="cc:molmass">326.15498</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="131">60.50 67.59 72.21 93.64 99.67 191.46 220.80 238.14 254.97 294.30 301.71 320.23 345.01 368.74 405.85 454.36 494.84 507.83 526.48 566.75 577.68 580.03 650.59 672.73 712.21 734.45 782.60 866.81 884.35 889.07 920.48 978.09 1007.95 1036.37 1046.05 1080.76 1092.70 1098.27 1121.75 1138.09 1175.78 1187.75 1197.07 1223.00 1237.07 1269.46 1308.09 1316.02 1329.14 1385.68 1392.08 1399.96 1417.73 1425.68 1429.23 1442.79 1451.72 1455.85 1467.28 1477.94 1492.50 1512.98 1530.94 1553.18 1575.43 1601.59 1614.94 1625.57 1637.54 1651.60 1681.20 1685.04 1701.17 1705.72 1709.74 1721.67 1734.01 1741.65 1771.69 1791.81 1810.70 1823.11 1838.37 1842.69 1879.68 1882.64 1893.09 1923.14 1931.96 1935.65 1971.36 1989.33 1999.75 2049.24 2054.65 2073.91 2087.24 2092.33 2098.96 2103.70 2115.84 2124.14 2129.61 2132.31 2262.47 2293.23 2306.27 2317.53 4147.17 4151.35 4159.48 4171.35 4318.61 4338.49 4347.86 4371.05 4379.63 4389.79 4401.49 4408.02 4426.03 4441.30 4490.71 4499.73 4502.03 4517.96 4521.03 4532.03 4541.09 4551.66 4565.45</array>
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               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.160</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.941</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.901</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.521</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.744</scalar>
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               </property>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2696</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6985 4.3133 -3.6148 0.4678 -0.6759 -3.6883</array>
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               </property>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                        x3="-0.160954"
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                        z3="-1.911527"/>
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                        id="a39"
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                        z3="2.529644"/>
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                        z3="-3.184323"/>
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                        x3="-3.32377"
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                        id="a46"
                        x3="-3.183009"
                        y3="-4.651055"
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               <bondArray>
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                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
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                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
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                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">303.6803999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23ClN2/c1-22-16-11-12-17(22)14-23(13-16)20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)21/h2-10,16-17,20H,11-14H2,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
