<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102230</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.5870"
                        y3="-2.2936"
                        z3="0.9116"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.5834"
                        y3="2.2961"
                        z3="0.9139"/>
                  <atom elementType="N" id="a3" x3="2.8450" y3="0.0780" z3="0.6957"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.8476"
                        y3="-0.0833"
                        z3="0.7052"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4416"
                        y3="-0.3339"
                        z3="0.6934"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4436"
                        y3="0.3260"
                        z3="0.7075"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7340"
                        y3="0.1731"
                        z3="-0.5689"/>
                  <atom elementType="C" id="a8" x3="0.7488" y3="0.1806" z3="1.9601"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7514"
                        y3="-0.1900"
                        z3="-0.5589"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.7367"
                        y3="-0.1822"
                        z3="1.9696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.5391"
                        y3="-0.4490"
                        z3="-0.4691"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.5363"
                        y3="0.4463"
                        z3="-0.4614"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.9832"
                        y3="-0.0392"
                        z3="-0.4957"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.9816"
                        y3="0.0407"
                        z3="-0.4927"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.9687"
                        y3="-0.8165"
                        z3="0.1045"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.9668"
                        y3="0.8205"
                        z3="0.1048"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.3160"
                        y3="1.1481"
                        z3="-1.1410"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.3157"
                        y3="-1.1453"
                        z3="-1.1397"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.3000"
                        y3="-0.4027"
                        z3="0.0592"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.2991"
                        y3="0.4106"
                        z3="0.0552"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.6474"
                        y3="1.5618"
                        z3="-1.1862"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.6482"
                        y3="-1.5552"
                        z3="-1.1892"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.6395"
                        y3="0.7865"
                        z3="-0.5861"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.6398"
                        y3="-0.7773"
                        z3="-0.5918"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.3919"
                        y3="-1.4316"
                        z3="0.7095"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.3918"
                        y3="1.4237"
                        z3="0.7176"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.1436"
                        y3="-0.2732"
                        z3="-1.4802"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.8428"
                        y3="1.2620"
                        z3="-0.6579"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.8523"
                        y3="1.2715"
                        z3="2.0314"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.2268"
                        y3="-0.2426"
                        z3="2.8523"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.1644"
                        y3="0.2517"
                        z3="-1.4706"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.8612"
                        y3="-1.2793"
                        z3="-0.6406"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.8401"
                        y3="-1.2726"
                        z3="2.0473"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.2060"
                        y3="0.2457"
                        z3="2.8640"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.2930"
                        y3="-0.2655"
                        z3="1.5455"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.2969"
                        y3="0.2605"
                        z3="1.5540"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.1140"
                        y3="-0.0640"
                        z3="-1.4019"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.4391"
                        y3="-1.5387"
                        z3="-0.5393"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.1146"
                        y3="0.0600"
                        z3="-1.3947"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.4330"
                        y3="1.5357"
                        z3="-0.5311"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.5549"
                        y3="1.7656"
                        z3="-1.6106"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.5550"
                        y3="-1.7650"
                        z3="-1.6071"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.0851"
                        y3="-0.9955"
                        z3="0.5219"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.0839"
                        y3="1.0054"
                        z3="0.5158"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.9116"
                        y3="2.4882"
                        z3="-1.6878"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.9135"
                        y3="-2.4805"
                        z3="-1.6922"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.6760"
                        y3="1.1089"
                        z3="-0.6211"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.6772"
                        y3="-1.0967"
                        z3="-0.6304"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 24 Cl 2 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.13339999999977</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/C20H24Cl2N2/c21-19-7-3-1-5-15(19)13-23-17-9-11-18(12-10-17)24-14-16-6-2-4-8-20(16)22/h1-8,17-18,23-24H,9-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,5,6,15,16,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,19.3,20.3/rA:48ClClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/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-32588.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=000102230.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102230</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">15 16 5 11 35 6 12 36 7 8 25 9 10 26 9 27 28 10 29 30 31 32 33 34 13 37 38 14 39 40 15 17 16 18 19 20 21 41 22 42 23 43 24 44 23 45 24 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.726 1.726 1.4626 1.4547 1.0202 1.4624 1.4546 1.0201 1.5333 1.5327 1.0989 1.5327 1.5333 1.099 1.5292 1.0943 1.0979 1.5292 1.0981 1.0971 1.094 1.0979 1.098 1.0969 1.5014 1.095 1.0965 1.5015 1.0946 1.0965 1.3913 1.3917 1.3913 1.3917 1.3949 1.3948 1.3949 1.0868 1.395 1.0868 1.3949 1.0871 1.3949 1.0871 1.3948 1.0861 1.3947 1.0861 1.086 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">5 5 11 6 6 12 3 3 3 7 7 8 4 4 4 9 9 10 5 5 5 9 9 27 5 5 5 10 10 29 6 6 6 7 7 31 6 6 6 8 8 33 3 3 3 13 13 37 4 4 4 14 14 39 11 11 15 12 12 16 1 1 13 2 2 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">11 35 35 12 36 36 7 8 25 8 25 25 9 10 26 10 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 13 37 38 37 38 38 14 39 40 39 40 40 15 17 17 16 18 18 13 19 19 14 20 20 21 41 41 22 42 42 23 43 43 24 44 44 23 45 45 24 46 46 21 47 47 22 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">110.7651 109.1375 109.6001 110.727 109.1003 109.6401 110.5468 109.7477 108.9459 111.1476 108.7516 107.6228 109.7582 110.5577 108.9545 111.1203 108.819 107.5641 111.3688 112.2093 110.4219 105.7953 109.4075 107.4514 111.3823 110.1532 110.2228 109.0775 109.0674 106.8187 111.3558 112.4667 110.509 105.3899 109.406 107.507 111.3536 110.1193 110.1586 109.118 109.1546 106.8211 111.9773 111.6837 111.5773 105.2095 110.9675 105.0383 111.9706 111.8974 111.5993 104.936 110.9619 105.0783 121.412 118.105 120.4829 121.4174 118.0984 120.4841 121.5487 118.695 119.7563 121.5469 118.6913 119.7618 119.7542 121.1729 119.0726 119.7497 121.1867 119.0632 120.0143 120.9088 119.0769 120.0035 120.9102 119.0863 120.0066 120.0071 119.9863 120.0016 120.0065 119.9919 119.9857 120.0169 119.9974 119.9992 120.0128 119.988</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="138">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">11 11 11 35 35 35 5 5 5 35 35 35 12 12 12 36 36 36 6 6 6 36 36 36 3 3 3 8 8 8 25 25 25 3 3 3 7 7 7 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 9 9 9 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 37 37 38 38 4 4 39 39 40 40 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 1 1 13 13 2 2 14 14 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">7 8 25 7 8 25 13 37 38 13 37 38 9 10 26 9 10 26 14 39 40 14 39 40 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 15 17 15 17 15 17 16 18 16 18 16 18 1 19 1 19 21 41 21 41 2 20 2 20 22 42 22 42 23 43 23 43 24 44 24 44 23 45 23 45 24 46 24 46 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">-59.5574 177.4923 59.8905 179.6908 56.7404 -60.8613 179.8609 62.1562 -55.0704 -59.6621 -177.3668 65.4066 -59.5627 177.5071 59.5003 179.6839 56.7537 -61.253 179.9191 62.4228 -55.0079 -59.6485 -177.1447 65.4245 -177.2891 64.3211 -55.5249 -55.1568 -173.5466 66.6075 63.1457 -55.244 -175.09 177.745 56.574 -61.0495 55.1501 -66.0209 176.3556 -63.8315 174.9975 57.374 -177.8651 64.0974 -56.0513 -55.2676 -173.3051 66.5462 62.9886 -55.0489 -175.1976 177.3864 56.2063 -61.3606 55.252 -65.9281 176.505 -63.7595 175.0604 57.4935 55.3468 177.5693 -67.1047 177.5217 -60.2558 55.0702 -67.0043 55.2181 170.5442 -55.3258 66.4374 -177.163 66.4712 -171.7656 -55.366 -177.2034 -55.4402 60.9595 89.9925 -90.0001 -148.4996 31.5078 -35.4122 144.5952 89.9919 -90.0026 -148.4187 31.5869 -35.4324 144.5731 0.0236 -179.9883 -179.9839 0.0042 179.9875 0.2032 -0.0052 -179.7895 0.0222 -179.9858 -179.9834 0.0085 179.9831 0.2189 -0.0114 -179.7756 179.9892 -0.0122 0.0008 179.9994 179.9906 -0.0124 -0.0016 179.9954 0.0014 -179.9358 179.7902 -0.147 0.0074 -179.9418 179.7765 -0.1726 -0.0046 179.9789 179.9967 -0.0197 -0.0024 179.9919 -179.9995 -0.0052 0.0035 -179.98 179.9407 -0.0428 -0.0005 -179.9948 179.9486 -0.0456</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">288</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20100 NPrTT= 99364 LenC2= 15090 LenP2D= 45621.</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= 304 RedAO= T EigKep= 7.33D-04 NBF= 304</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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 31 out of a maximum of 288</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00149 0.00304 0.00426 0.00538 0.00595 0.00637 0.00744 0.00862 0.00964 0.01456 0.01587 0.01624 0.01871 0.02039 0.02092 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02165 0.02166 0.02175 0.02181 0.02184 0.02196 0.02209 0.02350 0.02439 0.02516 0.03732 0.04048 0.04244 0.04324 0.04791 0.04883 0.04906 0.04989 0.05248 0.05291 0.05470 0.05553 0.05775 0.06084 0.06577 0.06690 0.07392 0.07879 0.08122 0.08165 0.08187 0.08840 0.08856 0.10002 0.10085 0.11654 0.11920 0.12113 0.13249 0.13329 0.13529 0.14833 0.15544 0.15957 0.16000 0.16000 0.16000 0.16000 0.16021 0.16109 0.16303 0.16850 0.17890 0.20247 0.20582 0.21928 0.21968 0.22000 0.22491 0.22556 0.23366 0.23923 0.24423 0.24496 0.24998 0.25064 0.26494 0.27434 0.27687 0.28236 0.28731 0.29064 0.29361 0.30094 0.32230 0.32937 0.33266 0.33466 0.33799 0.33894 0.33901 0.33915 0.33962 0.34014 0.34051 0.34072 0.34214 0.34280 0.34345 0.34524 0.34848 0.35139 0.35146 0.35185 0.35246 0.35268 0.35269 0.35348 0.35543 0.36826 0.37631 0.38421 0.40397 0.42308 0.42326 0.42792 0.43035 0.44307 0.44409 0.46045 0.46472 0.46486 0.46566 0.46790 0.46948 0.46970 0.49749</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.94931591D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00068521 0.00000027</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="278">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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</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">0.000033 0.000007 0.003249 0.000685</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">-4.414261e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">15 16 5 11 35 6 12 36 7 8 25 9 10 26 9 27 28 10 29 30 31 32 33 34 13 37 38 14 39 40 15 17 16 18 19 20 21 41 22 42 23 43 24 44 23 45 24 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.8391 1.8391 1.4854 1.478 1.031 1.4854 1.478 1.031 1.5485 1.5461 1.1222 1.5485 1.5461 1.1222 1.5468 1.1066 1.1082 1.5447 1.1087 1.1095 1.1065 1.1082 1.1087 1.1095 1.5248 1.1076 1.1156 1.5248 1.1076 1.1157 1.4145 1.4196 1.4145 1.4196 1.4075 1.4075 1.4118 1.0948 1.4118 1.0948 1.4136 1.0938 1.4136 1.0938 1.4136 1.0954 1.4136 1.0954 1.0952 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">5 5 11 6 6 12 3 3 3 7 7 8 4 4 4 9 9 10 5 5 5 9 9 27 5 5 5 10 10 29 6 6 6 7 7 31 6 6 6 8 8 33 3 3 3 13 13 37 4 4 4 14 14 39 11 11 15 12 12 16 1 1 13 2 2 14 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">3 3 3 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">11 35 35 12 36 36 7 8 25 8 25 25 9 10 26 10 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 13 37 38 37 38 38 14 39 40 39 40 40 15 17 17 16 18 18 13 19 19 14 20 20 21 41 41 22 42 42 23 43 43 24 44 44 23 45 45 24 46 46 21 47 47 22 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">115.6271 110.7164 110.5473 115.6237 110.7118 110.5425 111.5251 108.9346 111.3368 109.6058 107.6298 107.7234 111.526 108.9332 111.3361 109.6058 107.6291 107.7253 111.3375 110.6914 107.9105 109.3104 110.5679 106.9238 111.7436 108.2398 109.8755 110.1259 109.6366 107.1006 111.3364 110.6919 107.9101 109.3102 110.568 106.9249 111.7445 108.2389 109.8754 110.1261 109.6364 107.1008 112.2181 108.2535 113.025 108.5481 108.9657 105.5259 112.2198 108.2554 113.0222 108.5498 108.964 105.5252 122.3893 120.9471 116.6593 122.3836 120.953 116.6591 119.5604 117.2871 123.1492 119.5573 117.2896 123.1499 121.5191 116.966 121.512 121.5185 116.9707 121.5077 118.8439 120.1279 121.0281 118.8435 120.1284 121.0281 120.1224 119.8299 120.0476 120.1229 119.8291 120.0478 119.705 119.5739 120.721 119.705 119.574 120.721</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="137">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">11 11 11 35 35 35 5 5 5 35 35 35 12 12 12 36 36 36 6 6 6 36 36 36 3 3 3 8 8 8 25 25 25 3 3 3 7 7 7 25 25 25 4 4 4 10 10 10 26 26 26 4 4 4 9 9 9 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 3 3 37 37 38 38 4 4 39 39 40 40 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 1 1 13 13 2 2 14 14 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">7 8 25 7 8 25 13 37 38 13 37 38 9 10 26 9 10 26 14 39 40 14 39 40 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 6 31 32 6 31 32 6 31 32 6 33 34 6 33 34 6 33 34 15 17 15 17 15 17 16 18 16 18 16 18 1 19 1 19 21 41 21 41 2 20 2 20 22 42 22 42 23 43 23 43 24 44 24 44 23 45 23 45 24 46 24 46 21 47 21 47 22 48 22 48 19 47 19 47 20 48 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-74.4946 164.3981 45.7438 158.8069 37.6996 -80.9548 171.178 51.4067 -65.1078 -62.0381 178.1906 61.676 -74.4798 164.4132 45.7578 158.8352 37.7283 -80.9271 171.2171 51.4414 -65.0719 -62.0125 178.2118 61.6985 -176.9834 61.2107 -55.4745 -56.268 -178.0738 65.2409 60.6221 -61.1838 -177.869 177.9393 56.5081 -60.1301 55.6656 -65.7656 177.5962 -61.1656 177.4032 60.765 -176.9819 61.2129 -55.4737 -56.2676 -178.0728 65.2406 60.6243 -61.1809 -177.8675 177.9405 56.5091 -60.1287 55.6664 -65.765 177.5973 -61.165 177.4036 60.7659 57.6556 -179.7407 -62.2919 -179.7405 -57.1368 60.312 -62.293 60.3107 177.7596 -56.4736 63.8599 -178.5419 63.8604 -175.8061 -58.2079 -178.5416 -58.2081 59.3902 161.0889 -19.6914 -79.3117 99.9079 35.1354 -145.6449 161.1294 -19.6482 -79.2668 99.9556 35.1796 -145.598 0.2129 179.534 -179.0383 0.2828 -179.5465 -0.1666 -0.2838 179.0961 0.2149 179.5377 -179.0389 0.2839 -179.5504 -0.1779 -0.2853 179.0873 179.3169 -0.648 -0.0186 -179.9835 179.3185 -0.6467 -0.0186 -179.9839 0.0257 179.8737 -179.326 0.522 0.0264 179.8729 -179.3176 0.5288 -0.2533 179.8689 179.7113 -0.1665 -0.254 179.8684 179.7109 -0.1666 0.2508 -179.8728 -179.5968 0.2796 0.2512 -179.8727 -179.5949</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.5870"
                                 y3="-2.2936"
                                 z3="0.9116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.5834"
                                 y3="2.2961"
                                 z3="0.9139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="2.8450" y3="0.0780" z3="0.6957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.8476"
                                 y3="-0.0833"
                                 z3="0.7052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.4416"
                                 y3="-0.3339"
                                 z3="0.6934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4436"
                                 y3="0.3260"
                                 z3="0.7075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7340"
                                 y3="0.1731"
                                 z3="-0.5689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.7488" y3="0.1806" z3="1.9601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.7514"
                                 y3="-0.1900"
                                 z3="-0.5589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.7367"
                                 y3="-0.1822"
                                 z3="1.9696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.5391"
                                 y3="-0.4490"
                                 z3="-0.4691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.5363"
                                 y3="0.4463"
                                 z3="-0.4614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.9832"
                                 y3="-0.0392"
                                 z3="-0.4957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.9816"
                                 y3="0.0407"
                                 z3="-0.4927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.9687"
                                 y3="-0.8165"
                                 z3="0.1045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.9668"
                                 y3="0.8205"
                                 z3="0.1048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.3160"
                                 y3="1.1481"
                                 z3="-1.1410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.3157"
                                 y3="-1.1453"
                                 z3="-1.1397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.3000"
                                 y3="-0.4027"
                                 z3="0.0592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.2991"
                                 y3="0.4106"
                                 z3="0.0552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.6474"
                                 y3="1.5618"
                                 z3="-1.1862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.6482"
                                 y3="-1.5552"
                                 z3="-1.1892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.6395"
                                 y3="0.7865"
                                 z3="-0.5861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.6398"
                                 y3="-0.7773"
                                 z3="-0.5918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.3919"
                                 y3="-1.4316"
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.3918"
                                 y3="1.4237"
                                 z3="0.7176">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.1436"
                                 y3="-0.2732"
                                 z3="-1.4802">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.8428"
                                 y3="1.2620"
                                 z3="-0.6579">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.8523"
                                 y3="1.2715"
                                 z3="2.0314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.2268"
                                 y3="-0.2426"
                                 z3="2.8523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.1644"
                                 y3="0.2517"
                                 z3="-1.4706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.8612"
                                 y3="-1.2793"
                                 z3="-0.6406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.8401"
                                 y3="-1.2726"
                                 z3="2.0473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.2060"
                                 y3="0.2457"
                                 z3="2.8640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.2930"
                                 y3="-0.2655"
                                 z3="1.5455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.2969"
                                 y3="0.2605"
                                 z3="1.5540">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.1140"
                                 y3="-0.0640"
                                 z3="-1.4019">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.4391"
                                 y3="-1.5387"
                                 z3="-0.5393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.1146"
                                 y3="0.0600"
                                 z3="-1.3947">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.4330"
                                 y3="1.5357"
                                 z3="-0.5311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.5549"
                                 y3="1.7656"
                                 z3="-1.6106">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.5550"
                                 y3="-1.7650"
                                 z3="-1.6071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.0851"
                                 y3="-0.9955"
                                 z3="0.5219">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.0839"
                                 y3="1.0054"
                                 z3="0.5158">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.9116"
                                 y3="2.4882"
                                 z3="-1.6878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.9135"
                                 y3="-2.4805"
                                 z3="-1.6922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.6760"
                                 y3="1.1089"
                                 z3="-0.6211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.6772"
                                 y3="-1.0967"
                                 z3="-0.6304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.13339999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24Cl2N2/c21-19-7-3-1-5-15(19)13-23-17-9-11-18(12-10-17)24-14-16-6-2-4-8-20(16)22/h1-8,17-18,23-24H,9-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,5,6,15,16,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,19.3,20.3/rA:48ClClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">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">21  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">22  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="304">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="304">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="304">0.74381 1.22405 0.97442 1.00949 1.08751 0.92150 1.80266 1.78833 1.79808 0.22689 0.22808 0.22769 0.92700 0.74446 0.86417 0.93009 0.64878 0.86658 0.74381 1.22405 0.97442 1.00949 1.08752 0.92149 1.80266 1.78836 1.79806 0.22689 0.22808 0.22769 0.92693 0.74480 0.86390 0.92992 0.64938 0.86614 1.15938 0.83081 0.83728 0.80616 0.91284 1.21292 0.92293 0.10635 0.42707 0.07097 1.15938 0.83081 0.83723 0.80631 0.91317 1.21287 0.92286 0.10678 0.42688 0.07105 1.17433 0.81410 0.73280 0.53325 0.80408 0.91259 0.89235 -0.04707 0.14245 0.03032 1.17433 0.81410 0.73281 0.53332 0.80413 0.91274 0.89227 -0.04760 0.14207 0.02971 1.17423 0.81414 0.72155 0.62769 0.87425 0.91730 0.89425 0.09659 0.21633 0.15002 1.17425 0.81415 0.72297 0.63004 0.87129 0.92138 0.88898 0.12194 0.20130 0.14074 1.17423 0.81414 0.72161 0.62756 0.87419 0.91722 0.89478 0.09713 0.21592 0.14879 1.17425 0.81415 0.72287 0.63040 0.87134 0.92148 0.88898 0.12075 0.20131 0.14164 1.17419 0.81413 0.72571 0.70067 0.87456 0.93885 0.87652 0.05311 0.22372 0.14187 1.17419 0.81412 0.72577 0.70033 0.87480 0.93880 0.87658 0.05392 0.22280 0.14107 1.17432 0.81381 0.75591 0.33603 0.91508 0.88662 0.81558 -0.21693 -0.16268 0.08367 1.17432 0.81381 0.75587 0.33626 0.91519 0.88646 0.81558 -0.21659 -0.16314 0.08437 1.17433 0.81381 0.74280 0.69676 0.96269 0.80746 0.84192 0.11372 0.04312 0.20574 1.17433 0.81381 0.74279 0.69700 0.96278 0.80769 0.84158 0.11368 0.04342 0.20560 1.17436 0.81397 0.75556 0.52886 0.93853 0.88467 0.80963 0.14090 0.13176 0.22308 1.17436 0.81397 0.75554 0.52892 0.93867 0.88461 0.80955 0.14059 0.13225 0.22280 1.17435 0.81403 0.75364 0.49546 0.91714 0.89615 0.81990 0.05640 0.10349 0.19971 1.17435 0.81403 0.75364 0.49543 0.91729 0.89612 0.81983 0.05605 0.10418 0.19941 1.17437 0.81411 0.75554 0.50537 0.92140 0.89895 0.80750 -0.02032 0.17877 0.20850 1.17437 0.81411 0.75553 0.50541 0.92156 0.89878 0.80753 -0.02052 0.17864 0.20882 1.17438 0.81413 0.75618 0.51413 0.94436 0.87886 0.80247 0.13328 0.04745 0.16351 1.17438 0.81413 0.75618 0.51411 0.94454 0.87871 0.80245 0.13325 0.04728 0.16362 0.52390 0.28281 0.52388 0.28333 0.52316 0.26370 0.51529 0.26576 0.51548 0.26298 0.51927 0.28826 0.52334 0.26302 0.51526 0.26484 0.51552 0.26367 0.51929 0.28802 0.51182 0.24229 0.51190 0.24235 0.52324 0.25338 0.51907 0.26970 0.52340 0.25331 0.51903 0.26956 0.51888 0.23170 0.51887 0.23180 0.51657 0.23124 0.51657 0.23119 0.52030 0.24492 0.52031 0.24488 0.51953 0.24306 0.51950 0.24314</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0046 0.0019 -1.2198</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2198</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.9990 -158.1447 -154.3347</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.7935 0.0731 0.0196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.1605 -6.9853 -3.1752 9.7935 0.0731 0.0196</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.4238 0.0183 -26.3236 0.1002 0.4202 -37.4657 -0.0447 -0.0103 -28.3134 -39.4774</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20576.5159 -1438.0215 -1047.0520 1122.3099 4.6336 600.9102 -0.2987 -0.1359 -0.0886 -4182.0242 -4257.1262 -396.4145 0.3509 -0.0828 200.7967</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="6.03126"
                                 y3="-2.643516"
                                 z3="-1.480495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.03002"
                                 y3="2.640582"
                                 z3="-1.483981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.890758"
                                 y3="-0.032171"
                                 z3="0.601623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.89073"
                                 y3="0.030855"
                                 z3="0.601965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.452629"
                                 y3="-0.401655"
                                 z3="0.56186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.452589"
                                 y3="0.400327"
                                 z3="0.561799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.75632"
                                 y3="0.160495"
                                 z3="-0.701872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.757276"
                                 y3="0.151897"
                                 z3="1.826912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.756427"
                                 y3="-0.162512"
                                 z3="-0.701712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.757094"
                                 y3="-0.15254"
                                 z3="1.827066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.767176"
                                 y3="-0.773278"
                                 z3="-0.329629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.767158"
                                 y3="0.771252"
                                 z3="-0.32985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.175763"
                                 y3="-0.191755"
                                 z3="-0.381884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.176032"
                                 y3="0.190353"
                                 z3="-0.38091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.280803"
                                 y3="-0.925741"
                                 z3="-0.872833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.280666"
                                 y3="0.924108"
                                 z3="-0.873145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.434355"
                                 y3="1.135058"
                                 z3="0.051755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.43541"
                                 y3="-1.135482"
                                 z3="0.055215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.585481"
                                 y3="-0.401696"
                                 z3="-0.937158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.585671"
                                 y3="0.400773"
                                 z3="-0.93638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.73201"
                                 y3="1.688811"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.73343"
                                 y3="-1.688512"
                                 z3="0.004484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.81186"
                                 y3="0.920834"
                                 z3="-0.492367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.81284"
                                 y3="-0.920783"
                                 z3="-0.489088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.317236"
                                 y3="-1.515656"
                                 z3="0.557385">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.317214"
                                 y3="1.514329"
                                 z3="0.556675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.21841"
                                 y3="-0.25172"
                                 z3="-1.618937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.920441"
                                 y3="1.25624"
                                 z3="-0.722467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.926252"
                                 y3="1.24701"
                                 z3="1.864707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.224868"
                                 y3="-0.281875"
                                 z3="2.734716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.218603"
                                 y3="0.249217"
                                 z3="-1.618949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.920553"
                                 y3="-1.258265"
                                 z3="-0.721685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.926069"
                                 y3="-1.247626"
                                 z3="1.865452">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.224596"
                                 y3="0.281714"
                                 z3="2.734691">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.255427"
                                 y3="-0.088938"
                                 z3="1.564344">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.255314"
                                 y3="0.088636"
                                 z3="1.564667">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.324261"
                                 y3="-0.715362"
                                 z3="-1.343185">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.832803"
                                 y3="-1.861817"
                                 z3="-0.094164">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.324638"
                                 y3="0.712003"
                                 z3="-1.343496">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.832207"
                                 y3="1.8601"
                                 z3="-0.095588">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.579848"
                                 y3="1.712923"
                                 z3="0.41848">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.581263"
                                 y3="-1.713313"
                                 z3="0.422828">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.40435"
                                 y3="-1.013579"
                                 z3="-1.326451">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.404192"
                                 y3="1.012439"
                                 z3="-1.326746">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.899874"
                                 y3="2.716525"
                                 z3="0.339839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.901896"
                                 y3="-2.715492"
                                 z3="0.346363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.82282"
                                 y3="1.339877"
                                 z3="-0.535043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.824066"
                                 y3="-1.339271"
                                 z3="-0.530885">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.13339999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24Cl2N2/c21-19-7-3-1-5-15(19)13-23-17-9-11-18(12-10-17)24-14-16-6-2-4-8-20(16)22/h1-8,17-18,23-24H,9-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,5,6,15,16,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,19.3,20.3/rA:48ClClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.202878 4.119103 6.587696 5.017580 7.716270 6.394377 7.030056 4.860421 9.000929 7.410653 8.411256 6.114166 9.306607 7.285486 2.610612 3.081280 4.210890 4.046760 3.107137 2.512932 3.803574 2.587165 0.000000 8.886631 6.815685 4.645927 2.717987 3.515070 2.188038 3.968462 2.183742 3.496481 1.109467 5.951542 4.011943 7.134550 5.032809 8.414463 6.244437 7.229659 5.188352 9.569064 7.345353 8.530342 6.456243 9.616647 7.432611 3.798961 2.504330 5.020648 4.183638 2.512929 2.513465 4.353766 3.796118 1.784257 0.000000 4.847903 10.147024 1.031037 6.222200 2.086347 4.838377 3.382823 2.523430 4.608188 4.021615 2.077822 7.324248 2.736068 8.657454 3.974038 9.894679 2.921271 8.882757 5.010460 11.136554 4.206494 10.235676 5.100077 11.287829 2.608845 4.949232 3.782753 3.534285 2.701857 2.351629 5.501332 4.902250 4.349498 4.645180 0.000000 10.147814 4.848265 6.222238 1.031046 4.838465 2.086316 4.608207 4.021648 3.382896 2.523514 7.324386 2.077774 8.657410 2.735831 9.894842 3.974128 8.882244 2.920570 11.136535 5.010455 10.235028 4.205915 11.287439 5.099792 4.949403 2.608617 5.501399 4.902164 4.349408 4.645248 3.782776 3.534496 2.702120 2.351606 6.513162 0.000000 3.326331 9.939053 2.106408 6.554889 2.688980 5.262321 2.787962 4.170259 4.167631 5.198530 1.107621 7.316085 2.150889 8.602400 3.001105 9.755174 3.134072 8.880533 4.291997 10.974419 4.381393 10.194135 4.851759 11.171692 2.877636 5.488559 2.173848 3.170308 4.460036 4.607020 4.652319 4.324286 5.352006 6.189938 2.975041 7.238289 0.000000 2.714071 10.930621 2.172366 7.019451 2.868391 5.786445 3.731462 4.147824 4.931306 5.261169 1.115647 8.046615 2.162275 9.244065 2.734094 10.519051 3.401106 9.297830 4.114024 11.670912 4.584889 10.568115 4.871817 11.690274 2.621530 6.192303 3.428177 4.312643 4.685084 4.159339 5.683145 4.832437 5.183067 6.178545 2.495418 7.536405 1.770036 0.000000 9.940378 3.325394 6.555031 2.106432 5.262405 2.689212 4.167740 5.198772 2.787897 4.170394 7.316270 1.107616 8.602226 2.150896 9.755420 3.000720 8.879508 3.134478 10.974340 4.291738 10.192888 4.381710 11.170927 4.851800 5.488425 2.878217 4.652302 4.324646 5.352464 6.190122 2.173805 3.169894 4.459891 4.607270 7.238390 2.975031 6.800385 7.708070 0.000000 10.931080 2.714254 7.018906 2.172348 5.785954 2.868043 4.930599 5.260923 3.730786 4.147726 8.046121 1.115661 9.243138 2.162251 10.518459 2.734159 9.296051 3.400958 11.669943 4.114008 10.566037 4.584731 11.688624 4.871714 6.191838 2.621105 5.682350 4.831696 5.182814 6.178404 3.427316 4.312067 4.685005 4.159497 7.535826 2.495463 7.707434 8.520859 1.770036 0.000000 4.969030 10.818929 2.435553 7.659802 3.777763 6.175253 4.276048 4.362630 5.766101 5.826407 2.720533 8.433224 2.150231 9.906283 3.394597 10.965459 1.094805 10.418770 3.917040 12.310859 2.192628 11.820804 3.450065 12.701921 4.592130 5.902023 4.394333 3.860257 3.956945 4.538728 6.317879 6.354710 6.416674 6.411300 2.512728 8.083429 3.252158 3.687770 8.160104 8.429032 0.000000 10.821903 4.969026 7.660895 2.435593 6.176377 3.778278 5.767660 5.826702 4.277727 4.362587 8.434826 2.720726 9.907687 2.150276 10.967383 3.394629 10.419382 1.094803 12.312578 3.917048 11.821315 2.192589 12.702984 3.450041 5.903344 4.592342 6.319910 6.355996 6.416794 6.411318 4.396346 3.862354 3.957079 4.537847 8.084266 2.511764 8.161619 8.431242 3.252870 3.687698 9.780852 0.000000 2.883050 14.890559 5.922865 11.506018 7.229563 10.135278 7.762790 8.353429 9.221412 9.727184 4.749187 12.341979 3.462856 13.666392 2.173232 14.819238 3.916243 13.909091 1.093844 16.057189 3.443656 15.211157 2.188308 16.239059 7.350381 10.219847 7.232130 7.843836 8.438940 8.280907 9.709863 9.347696 9.864063 10.530302 5.976878 12.063217 5.088862 4.810102 11.855255 12.629583 5.010530 13.121576 0.000000 14.892009 2.883100 11.505898 5.922980 10.135256 7.229527 9.221239 9.727208 7.762698 8.353551 12.342010 4.749110 13.665944 3.462867 14.819300 2.173228 13.907577 3.916254 16.056812 1.093845 15.209274 3.443654 16.237762 2.188313 10.219950 7.350131 9.709682 9.347372 9.863953 10.530409 7.231914 7.843918 8.439215 8.281052 12.063090 5.977008 11.855048 12.630306 5.088458 4.810128 13.119519 5.010540 16.930204 0.000000 5.726966 13.058111 4.867943 10.155662 6.280510 8.670506 6.735110 6.820573 8.245764 8.310989 4.737162 10.863616 3.457099 12.358339 3.888434 13.357047 2.175265 12.925873 3.438616 14.724892 1.095422 14.331217 2.179172 15.178310 7.008889 8.307396 6.702710 6.246162 6.337891 6.850659 8.708279 8.836564 8.904346 8.813094 4.759415 10.560959 5.234063 5.527793 10.554258 10.774999 2.529016 12.306375 4.353578 15.488571 0.000000 13.061743 5.726941 10.156842 4.867977 8.671700 6.280899 8.247325 8.311249 6.736688 6.820542 10.865462 4.737217 12.359994 3.457089 13.359386 3.888421 12.926586 2.175265 14.727022 3.438616 14.331830 1.095422 15.179623 2.179169 8.308927 7.008872 8.710450 8.837760 8.904307 8.813116 6.704608 6.248256 6.338199 6.849751 10.561888 4.758672 10.556012 10.777596 5.234512 5.527599 12.306361 2.528942 15.491158 4.353579 14.832252 0.000000 4.955209 14.939852 6.193858 11.841181 7.652178 10.376408 8.153968 8.487822 9.697779 9.979059 5.483352 12.604483 3.958582 14.046815 3.421838 15.112989 3.444992 14.483539 2.173885 16.440242 2.186178 15.857463 1.095198 16.788623 8.104397 10.200125 7.844428 7.905044 8.253679 8.429132 10.158472 10.085558 10.368143 10.618918 6.119216 12.322975 5.925474 5.945207 12.190511 12.673336 4.364766 13.780745 2.517975 17.248302 2.521567 16.263136 0.000000 14.942674 4.955231 11.841798 6.193954 10.377075 7.652374 9.698573 9.979223 8.154798 8.487891 12.605563 5.483341 14.047569 3.958584 15.114397 3.421829 14.483243 3.445001 16.441330 2.173891 15.856938 2.186171 16.788793 1.095197 10.201051 8.104236 10.159623 10.086069 10.368047 10.619007 7.845396 7.906231 8.254040 8.428732 12.323451 6.118926 12.191429 12.675176 5.925518 5.945092 13.779771 4.364727 17.249849 2.517981 16.261916 2.521563 17.849101 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5312061 0.0488668 0.0474505</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= 265 269 269 269 269 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 20100 NPrTT= 99364 LenC2= 14753 LenP2D= 44573.</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= 304 RedAO= T EigKep= 7.77D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 266 267 267 269 269 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.22481541965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.34227805387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117462634219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.68751031616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.345232262285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.68603982195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001470494207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72230311501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036263293062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72298572473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000682609721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72303074310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045018369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72303918652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008443420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72305949910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020312578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72306947523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009976131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72306726487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002210361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72307000474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002739871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72307005838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72307005843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72307005897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72307005896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.72307005899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1804.72307006</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.799203679349e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.528443174630e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.781403430256e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      299542 IEndB=      299542 NGot=   402653184 MDV=   402463003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402463003 LenY=   402370146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.82819901e-03 7.57633339e-04 -4.79903671e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">17 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010750463 -0.039513764 0.022155624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010797804 0.039449507 0.022198757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001066793 0.011408976 -0.000193426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001244110 -0.011488643 0.001751117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003916055 0.010412894 0.002471666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004044063 -0.010476720 0.000471551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005856378 -0.004612185 0.001804201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002528330 0.002709846 -0.000382426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008639929 0.004892416 0.001006103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000852068 -0.002959454 -0.000665473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010871223 0.000542664 -0.013837131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011712341 -0.000491123 -0.013767087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024691416 -0.009853569 0.001406206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024527662 0.009897606 0.001822000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018000989 0.028909366 -0.014306647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018012896 -0.028835669 -0.014362601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007912796 0.010303649 -0.004436952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007997023 -0.010309541 -0.004446669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013574473 -0.005848211 0.005560437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013560489 0.005883893 0.005503989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001871237 0.012353642 -0.006523439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001783210 -0.012303729 -0.006554160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008727261 0.002922562 -0.000301334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008897407 -0.002931132 -0.000337496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006247644 -0.015207508 -0.002312606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006258339 0.015193295 -0.002395598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006275664 -0.001898426 -0.004361271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003925661 0.006237819 0.002136801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003877389 0.006047132 -0.002023321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004806582 -0.002627840 0.005565379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006631881 0.001817252 -0.004037814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004084063 -0.006155669 0.002328606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003793918 -0.006171933 -0.001843630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004699945 0.002676202 0.005762792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006675607 0.000735459 0.009184494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007126976 -0.000694689 0.009219449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006712522 0.004842403 -0.000372278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000850936 -0.014436128 -0.000710012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007015601 -0.004879162 -0.000298054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000718350 0.014430996 -0.000716217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006749476 0.000418426 -0.000764151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006757347 -0.000420906 -0.000740377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002494138 -0.004536261 0.002943777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002504142 0.004537507 0.002932105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001829550 0.005462073 -0.003048716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001842512 -0.005467425 -0.003055657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006252856 0.000899862 0.000288367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006199056 -0.000865759 0.000281119</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039513764</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009663013</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75846038354</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75848019150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019807964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75853706244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056870935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75854159667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004534234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75854054263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001054045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75854255395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002011318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75854262720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75854262801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75854262808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75854262813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1804.75854263</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.797455769499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.389424042100e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.712982208665e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      299542 IEndB=      299542 NGot=   402653184 MDV=   402463003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402463003 LenY=   402370146</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="304">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                     <array dataType="xsd:string" dictRef="x:label" size="304">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="304">-100.701086 -100.701080 -13.984651 -13.984642 -9.964818 -9.964815 -9.929157 -9.929156 -9.928280 -9.928277 -9.927822 -9.927812 -9.918643 -9.918637 -9.915424 -9.915420 -9.911841 -9.911834 -9.908517 -9.908505 -9.898659 -9.898572 -9.890195 -9.890116 -9.180102 -9.180095 -7.005587 -7.005581 -6.992319 -6.992313 -6.991931 -6.991925 -0.835175 -0.831252 -0.805930 -0.804626 -0.756783 -0.756112 -0.743024 -0.705268 -0.692958 -0.674096 -0.668035 -0.667028 -0.650734 -0.612020 -0.598465 -0.559205 -0.553106 -0.544947 -0.532229 -0.528270 -0.527341 -0.499519 -0.467092 -0.463455 -0.443955 -0.435325 -0.431891 -0.430816 -0.416849 -0.407709 -0.407472 -0.398141 -0.393634 -0.385907 -0.382893 -0.380708 -0.379249 -0.375490 -0.372948 -0.367072 -0.345478 -0.338921 -0.334533 -0.331657 -0.323062 -0.316703 -0.314798 -0.313192 -0.310348 -0.306272 -0.303043 -0.294360 -0.287659 -0.287575 -0.275481 -0.267563 -0.267160 -0.263317 -0.230216 -0.229624 -0.218833 -0.218659 -0.175575 -0.174738 -0.044807 -0.044790 -0.043828 -0.043481 -0.015968 -0.015936 0.057218 0.073656 0.077633 0.084006 0.086862 0.095083 0.096697 0.108480 0.110553 0.117341 0.121142 0.124822 0.129063 0.129876 0.131024 0.135989 0.137326 0.144730 0.146769 0.153102 0.158663 0.159168 0.162322 0.169079 0.172370 0.173915 0.179741 0.190465 0.191703 0.200422 0.203043 0.209027 0.210438 0.215290 0.215440 0.222965 0.223182 0.227776 0.233382 0.249439 0.250227 0.259475 0.260843 0.264200 0.264254 0.268987 0.276069 0.283335 0.289875 0.296573 0.305593 0.314664 0.328658 0.333832 0.335061 0.337144 0.341706 0.344214 0.345686 0.351869 0.354943 0.357207 0.358836 0.363373 0.365390 0.370162 0.374169 0.377492 0.383819 0.387745 0.388430 0.393435 0.397979 0.402797 0.405444 0.413628 0.414694 0.418766 0.425063 0.434619 0.435261 0.437131 0.456337 0.463267 0.466546 0.476663 0.480581 0.487293 0.488030 0.503607 0.503789 0.512638 0.521335 0.523477 0.541401 0.542140 0.556149 0.566080 0.594600 0.600161 0.604269 0.608429 0.620618 0.620732 0.643471 0.671553 0.681235 0.687184 0.688064 0.694049 0.704477 0.724924 0.727728 0.733942 0.742824 0.773490 0.777256 0.797994 0.800617 0.815559 0.832115 0.848732 0.856986 0.876771 0.905240 0.912545 0.923861 0.925953 0.932975 0.939587 0.947206 0.953963 0.965615 0.972975 0.978512 1.002162 1.012484 1.013232 1.017525 1.030796 1.030939 1.050929 1.076038 1.083729 1.093671 1.102358 1.125949 1.133096 1.147751 1.155535 1.169506 1.180358 1.204998 1.205217 1.215470 1.223863 1.225124 1.253813 1.271620 1.276013 1.300448 1.312676 1.322505 1.389786 1.438388 1.455182 1.456303 1.522829 1.563485 1.670602 5.883350 5.883529 5.915817 5.915858 5.933788 5.934524 8.839283 8.841347 22.298625 22.303378 22.478717 22.523073 22.523356 22.564283 22.569638 22.582125 22.610768 22.619422 22.627183 22.656599 22.657883 22.668089 22.678194 22.682369 22.682985 22.710946 22.774205 22.774760 31.529924 31.579427 217.743645 217.746011</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="304">137.016876 137.016876 22.047815 22.048470 15.955664 15.955664 15.957497 15.957498 15.959725 15.960052 15.954660 15.954667 15.954835 15.954835 15.956121 15.956122 15.955765 15.955765 15.954409 15.954409 15.957606 15.956567 15.958009 15.956210 21.398137 21.398138 20.479499 20.479499 20.497283 20.497283 20.497311 20.497311 1.674013 1.716962 1.894570 1.927254 2.270358 2.272703 1.430154 1.584637 1.655539 1.397559 1.920543 1.975489 1.686071 1.568803 1.519936 1.361497 1.498311 1.577178 1.593143 1.554644 1.473077 1.120526 1.157980 1.184703 1.145789 1.270882 1.283486 1.321439 1.087095 1.463959 1.538459 1.421136 1.227602 1.111175 1.188175 1.431810 1.463499 1.242390 1.329443 1.251604 1.308858 1.139680 1.256945 1.193980 1.395270 1.523799 1.453600 1.441967 1.534597 1.385269 1.158808 1.421346 1.762767 1.759254 1.308883 2.286199 2.284699 1.413102 1.186157 1.198381 1.594469 1.592321 1.677554 1.655808 1.407383 1.411876 1.512979 1.510415 2.660733 2.662177 1.317264 1.168941 1.270234 1.508822 1.542216 1.138545 1.077618 1.278041 1.197759 1.331469 1.370704 1.055324 1.333752 1.174864 1.248308 1.289808 1.226477 1.167910 1.456815 1.323364 1.220158 1.640476 1.311522 1.279162 1.484887 1.294185 1.596649 1.345321 1.417839 1.379553 1.636741 1.142083 1.391668 1.210492 1.203531 1.342582 1.100940 1.143925 1.226862 1.410059 1.379450 1.337999 1.593205 1.421861 1.300616 1.430471 1.468779 1.581024 1.429570 1.781190 1.583486 1.696531 1.726270 1.388635 1.547736 1.454042 1.845211 1.961771 1.381759 2.024616 1.924117 1.764851 1.895960 1.552199 1.426830 1.641016 2.039740 1.516439 1.690025 1.705381 1.657615 1.724479 1.789101 1.793243 1.763553 1.846865 1.811896 1.816500 1.804842 2.492864 2.270901 2.227891 1.822033 2.232513 2.355765 2.003455 2.038416 2.222249 2.057494 1.789617 2.097971 2.319044 2.360984 2.193310 2.708681 2.755710 1.850854 2.259622 2.376491 2.395977 2.063228 1.955453 3.012507 3.039756 2.330887 1.740678 2.424472 2.967313 2.888224 2.882529 3.082740 2.468987 2.266090 2.723421 2.537248 2.704896 2.614590 2.526535 2.516595 2.465228 2.870833 2.535930 2.734670 2.654936 2.910452 2.957628 2.990293 2.966741 2.943058 2.819994 2.973067 2.965409 2.909920 2.944073 2.928399 2.962243 3.001191 2.929663 3.014582 2.861882 3.194545 3.037115 2.896386 2.685661 2.667294 2.726017 2.694815 2.666056 2.857395 2.817987 2.919882 2.814264 2.954900 2.928538 2.741734 2.707278 2.891140 2.815996 3.029330 2.723484 3.071590 2.766083 2.846570 2.831369 3.010520 2.922871 3.013114 2.998240 3.574766 3.903133 16.519069 16.519042 16.581143 16.581064 16.512753 16.512745 34.872513 34.873756 57.407853 57.407678 57.421112 57.408472 57.408478 57.405631 57.405657 57.407384 57.414747 57.401002 57.404390 57.377854 57.391888 57.380234 57.394080 57.393571 57.391286 57.389159 57.382515 57.382469 80.071507 80.070343 561.955688 561.958285</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.797455769499D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19160.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-27T05:09:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.013600 -0.013581 -0.286705 -0.287338 0.010803 0.012114 -0.486355 -0.487027 -0.485568 -0.487170 -0.523329 -0.522389 0.598598 0.597878 -0.402343 -0.402673 -0.401314 -0.401260 -0.230267 -0.230325 -0.244198 -0.244241 -0.228755 -0.228645 0.193289 0.192789 0.213133 0.218951 0.221541 0.192468 0.213644 0.219901 0.220802 0.192686 0.245886 0.245748 0.223384 0.211231 0.223289 0.211412 0.249422 0.249330 0.252190 0.252239 0.234778 0.234809 0.237408 0.237357</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-9.96481 -9.92916 -9.92916 -9.92828 -9.92828 -9.92782 -9.92781 -9.91864 -9.91864 -9.91542 -9.91542 -9.91184 -9.91183 -9.90852 -9.90851 -9.89866 -9.89857 -9.89019 -9.89012 -9.18010 -9.18010 -7.00559 -7.00558 -6.99232 -6.99231 -6.99193 -6.99192 -0.83517 -0.83125 -0.80593 -0.80463 -0.75678 -0.75611 -0.74302 -0.70527 -0.69296 -0.67410 -0.66803 -0.66703 -0.65073 -0.61202 -0.59847 -0.55920 -0.55311 -0.54495 -0.53223 -0.52827 -0.52734 -0.49952 -0.46709 -0.46346 -0.44396 -0.43532 -0.43189 -0.43082 -0.41685 -0.40771 -0.40747 -0.39814 -0.39363 -0.38591 -0.38289 -0.38071 -0.37925 -0.37549 -0.37295 -0.36707 -0.34548 -0.33892 -0.33453 -0.33166 -0.32306 -0.31670 -0.31480 -0.31319 -0.31035 -0.30627 -0.30304 -0.29436 -0.28766 -0.28757 -0.27548 -0.26756 -0.26716 -0.26332 -0.23022 -0.22962 -0.21883 -0.21866 -0.17558 -0.17474</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.04481 -0.04479 -0.04383 -0.04348 -0.01597 -0.01594 0.05722 0.07366 0.07763 0.08401 0.08686 0.09508 0.09670 0.10848 0.11055 0.11734 0.12114 0.12482 0.12906 0.12988 0.13102 0.13599 0.13733 0.14473 0.14677 0.15310 0.15866 0.15917 0.16232 0.16908 0.17237 0.17391 0.17974 0.19047 0.19170 0.20042 0.20304 0.20903 0.21044 0.21529 0.21544 0.22297 0.22318 0.22778 0.23338 0.24944 0.25023 0.25947 0.26084 0.26420 0.26425 0.26899 0.27607 0.28333 0.28988 0.29657 0.30559 0.31466 0.32866 0.33383 0.33506 0.33714 0.34171 0.34421 0.34569 0.35187 0.35494 0.35721 0.35884 0.36337 0.36539 0.37016 0.37417 0.37749 0.38382 0.38775 0.38843 0.39344 0.39798 0.40280 0.40544 0.41363 0.41469 0.41877 0.42506 0.43462 0.43526 0.43713 0.45634 0.46327 0.46655 0.47666 0.48058 0.48729 0.48803 0.50361 0.50379 0.51264 0.52133 0.52348 0.54140 0.54214 0.55615 0.56608 0.59460 0.60016 0.60427 0.60843 0.62062 0.62073 0.64347 0.67155 0.68124 0.68718 0.68806 0.69405 0.70448 0.72492 0.72773 0.73394 0.74282 0.77349 0.77726 0.79799 0.80062 0.81556 0.83211 0.84873 0.85699 0.87677 0.90524 0.91254 0.92386 0.92595 0.93297 0.93959 0.94721 0.95396 0.96561 0.97298 0.97851 1.00216 1.01248 1.01323 1.01753 1.03080 1.03094 1.05093 1.07604 1.08373 1.09367 1.10236 1.12595 1.13310 1.14775 1.15553 1.16951 1.18036 1.20500 1.20522 1.21547 1.22386 1.22512 1.25381 1.27162 1.27601 1.30045 1.31268 1.32250 1.38979 1.43839 1.45518 1.45630 1.52283 1.56349 1.67060 5.88335 5.88353 5.91582 5.91586 5.93379 5.93452 8.83928 8.84135 22.29862 22.30338 22.47872 22.52307 22.52336 22.56428 22.56964 22.58213 22.61077 22.61942 22.62718 22.65660 22.65788 22.66809 22.67819 22.68237 22.68298 22.71095 22.77420 22.77476 31.52992 31.57943 217.74365 217.74601</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="304">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304</array>
                        <array dataType="xsd:string"
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                        x3="-8.40419182"
                        y3="1.0124387"
                        z3="-1.32674596"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.89987393"
                        y3="2.71652471"
                        z3="0.33983858"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.90189629"
                        y3="-2.7154916"
                        z3="0.34636324"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.8228196"
                        y3="1.33987657"
                        z3="-0.5350432"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.82406557"
                        y3="-1.33927143"
                        z3="-0.53088526"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.13339999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24Cl2N2/c21-19-7-3-1-5-15(19)13-23-17-9-11-18(12-10-17)24-14-16-6-2-4-8-20(16)22/h1-8,17-18,23-24H,9-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,5,6,15,16,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,19.3,20.3/rA:48ClClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102230</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H24Cl2N2)]</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="6.03126"
                        y3="-2.64352"
                        z3="-1.4805"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-6.03002"
                        y3="2.64058"
                        z3="-1.48398"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.89076"
                        y3="-0.03217"
                        z3="0.60162"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.89073"
                        y3="0.03086"
                        z3="0.60197"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.45263"
                        y3="-0.40166"
                        z3="0.56186"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.45259"
                        y3="0.40033"
                        z3="0.5618"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.75632"
                        y3="0.1605"
                        z3="-0.70187"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.75728"
                        y3="0.1519"
                        z3="1.82691"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.75643"
                        y3="-0.16251"
                        z3="-0.70171"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.75709"
                        y3="-0.15254"
                        z3="1.82707"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.76718"
                        y3="-0.77328"
                        z3="-0.32963"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.76716"
                        y3="0.77125"
                        z3="-0.32985"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.17576"
                        y3="-0.19176"
                        z3="-0.38188"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.17603"
                        y3="0.19035"
                        z3="-0.38091"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.2808"
                        y3="-0.92574"
                        z3="-0.87283"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.28067"
                        y3="0.92411"
                        z3="-0.87315"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.43436"
                        y3="1.13506"
                        z3="0.05176"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.43541"
                        y3="-1.13548"
                        z3="0.05522"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.58548"
                        y3="-0.4017"
                        z3="-0.93716"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-7.58567"
                        y3="0.40077"
                        z3="-0.93638"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.73201"
                        y3="1.68881"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.73343"
                        y3="-1.68851"
                        z3="0.00448"/>
                  <atom elementType="C"
                        id="a23"
                        x3="7.81186"
                        y3="0.92083"
                        z3="-0.49237"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-7.81284"
                        y3="-0.92078"
                        z3="-0.48909"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.31724"
                        y3="-1.51566"
                        z3="0.55739"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.31721"
                        y3="1.51433"
                        z3="0.55668"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.21841"
                        y3="-0.25172"
                        z3="-1.61894"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.92044"
                        y3="1.25624"
                        z3="-0.72247"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.92625"
                        y3="1.24701"
                        z3="1.86471"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.22487"
                        y3="-0.28188"
                        z3="2.73472"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.2186"
                        y3="0.24922"
                        z3="-1.61895"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.92055"
                        y3="-1.25827"
                        z3="-0.72169"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.92607"
                        y3="-1.24763"
                        z3="1.86545"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.2246"
                        y3="0.28171"
                        z3="2.73469"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.25543"
                        y3="-0.08894"
                        z3="1.56434"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.25531"
                        y3="0.08864"
                        z3="1.56467"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.32426"
                        y3="-0.71536"
                        z3="-1.34319"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.8328"
                        y3="-1.86182"
                        z3="-0.09416"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.32464"
                        y3="0.7120"
                        z3="-1.3435"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.83221"
                        y3="1.8601"
                        z3="-0.09559"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.57985"
                        y3="1.71292"
                        z3="0.41848"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.58126"
                        y3="-1.71331"
                        z3="0.42283"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.40435"
                        y3="-1.01358"
                        z3="-1.32645"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-8.40419"
                        y3="1.01244"
                        z3="-1.32675"/>
                  <atom elementType="H"
                        id="a45"
                        x3="6.89987"
                        y3="2.71653"
                        z3="0.33984"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.9019"
                        y3="-2.71549"
                        z3="0.34636"/>
                  <atom elementType="H"
                        id="a47"
                        x3="8.82282"
                        y3="1.33988"
                        z3="-0.53504"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-8.82407"
                        y3="-1.33927"
                        z3="-0.53089"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 24 Cl 2 N 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.13339999999977</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/C20H24Cl2N2/c21-19-7-3-1-5-15(19)13-23-17-9-11-18(12-10-17)24-14-16-6-2-4-8-20(16)22/h1-8,17-18,23-24H,9-14H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,5,6,15,16,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,19.3,20.3/rA:48ClClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/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-23751.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=000102230-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102230</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">35 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">34.9688527 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">3 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000169 0.000052 0.089792 0.024971</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">-8.838493e-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">2074.2275228717</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">696</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">304</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="6.03126"
                                 y3="-2.643516"
                                 z3="-1.480495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.03002"
                                 y3="2.640582"
                                 z3="-1.483981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.890758"
                                 y3="-0.032171"
                                 z3="0.601623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.89073"
                                 y3="0.030855"
                                 z3="0.601965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.452629"
                                 y3="-0.401655"
                                 z3="0.56186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.452589"
                                 y3="0.400327"
                                 z3="0.561799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.75632"
                                 y3="0.160495"
                                 z3="-0.701872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.757276"
                                 y3="0.151897"
                                 z3="1.826912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.756427"
                                 y3="-0.162512"
                                 z3="-0.701712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.757094"
                                 y3="-0.15254"
                                 z3="1.827066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.767176"
                                 y3="-0.773278"
                                 z3="-0.329629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.767158"
                                 y3="0.771252"
                                 z3="-0.32985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.175763"
                                 y3="-0.191755"
                                 z3="-0.381884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.176032"
                                 y3="0.190353"
                                 z3="-0.38091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.280803"
                                 y3="-0.925741"
                                 z3="-0.872833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.280666"
                                 y3="0.924108"
                                 z3="-0.873145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.434355"
                                 y3="1.135058"
                                 z3="0.051755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.43541"
                                 y3="-1.135482"
                                 z3="0.055215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.585481"
                                 y3="-0.401696"
                                 z3="-0.937158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.585671"
                                 y3="0.400773"
                                 z3="-0.93638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.73201"
                                 y3="1.688811"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.73343"
                                 y3="-1.688512"
                                 z3="0.004484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.81186"
                                 y3="0.920834"
                                 z3="-0.492367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.81284"
                                 y3="-0.920783"
                                 z3="-0.489088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.317236"
                                 y3="-1.515656"
                                 z3="0.557385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.317214"
                                 y3="1.514329"
                                 z3="0.556675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.21841"
                                 y3="-0.25172"
                                 z3="-1.618937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.920441"
                                 y3="1.25624"
                                 z3="-0.722467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.926252"
                                 y3="1.24701"
                                 z3="1.864707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.224868"
                                 y3="-0.281875"
                                 z3="2.734716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.218603"
                                 y3="0.249217"
                                 z3="-1.618949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.920553"
                                 y3="-1.258265"
                                 z3="-0.721685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.926069"
                                 y3="-1.247626"
                                 z3="1.865452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.224596"
                                 y3="0.281714"
                                 z3="2.734691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.255427"
                                 y3="-0.088938"
                                 z3="1.564344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.255314"
                                 y3="0.088636"
                                 z3="1.564667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.324261"
                                 y3="-0.715362"
                                 z3="-1.343185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.832803"
                                 y3="-1.861817"
                                 z3="-0.094164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.324638"
                                 y3="0.712003"
                                 z3="-1.343496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.832207"
                                 y3="1.8601"
                                 z3="-0.095588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.579848"
                                 y3="1.712923"
                                 z3="0.41848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.581263"
                                 y3="-1.713313"
                                 z3="0.422828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.40435"
                                 y3="-1.013579"
                                 z3="-1.326451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.404192"
                                 y3="1.012439"
                                 z3="-1.326746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.899874"
                                 y3="2.716525"
                                 z3="0.339839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.901896"
                                 y3="-2.715492"
                                 z3="0.346363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.82282"
                                 y3="1.339877"
                                 z3="-0.535043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.824066"
                                 y3="-1.339271"
                                 z3="-0.530885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.13339999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24Cl2N2/c21-19-7-3-1-5-15(19)13-23-17-9-11-18(12-10-17)24-14-16-6-2-4-8-20(16)22/h1-8,17-18,23-24H,9-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,5,6,15,16,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,19.3,20.3/rA:48ClClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 13.167998 0.000000 4.584440 9.543251 0.000000 9.544150 4.584429 5.781832 0.000000 5.491905 8.332509 1.485367 4.365025 0.000000 8.333303 5.491524 4.365009 1.485386 3.013879 0.000000 6.024427 7.267526 2.508395 3.875277 1.548508 2.556103 0.000000 6.824088 7.951286 2.467176 3.850077 1.546057 2.558463 2.528799 0.000000 7.268740 6.023293 3.875259 2.508429 2.556117 1.548512 1.546847 2.963796 0.000000 7.951520 6.824098 3.850068 2.467166 2.558453 1.546052 2.963771 1.544668 2.528798 0.000000 3.154102 10.438966 1.478032 6.770688 2.507984 5.423831 3.174232 3.816558 4.579789 5.050314 0.000000 10.440001 3.153880 6.770596 1.478037 5.423747 2.507958 4.579659 5.050319 3.174066 3.816564 7.691018 0.000000 2.819566 11.610613 2.492790 8.129319 3.846614 6.721320 4.444991 4.951758 5.940877 6.330860 1.524801 8.994772 0.000000 11.612205 2.819518 8.129452 2.492807 6.721491 3.846663 5.941103 6.330885 4.445260 4.951742 8.995120 1.524787 10.358845 0.000000 1.839096 12.831544 3.803274 9.338475 5.064018 7.976339 5.632854 6.241737 7.080565 7.577552 2.576167 10.204711 1.414525 11.521576 0.000000 12.832784 1.839083 9.338331 3.803356 7.976261 5.063965 7.080368 7.577549 5.632704 6.241807 10.204688 2.576093 11.521122 1.414535 12.696946 0.000000 4.120887 11.664347 2.852133 8.415999 4.298353 6.944780 4.837534 5.098319 6.370022 6.568385 2.562555 9.216606 1.419629 10.661143 2.412101 11.753368 0.000000 11.666923 4.120843 8.416705 2.852135 6.945522 4.298628 6.371048 6.568532 4.838646 5.098262 9.217748 2.562611 10.662020 1.419620 11.754782 2.412099 11.104375 0.000000 2.781470 13.961960 4.954273 10.597500 6.313393 9.196566 6.856301 7.387214 8.348657 8.792131 3.884150 11.429219 2.481763 12.787343 1.407461 13.929533 2.822571 13.079253 0.000000 13.963687 2.781485 10.597569 4.954373 9.196710 6.313417 8.348745 8.792183 6.856452 7.387303 11.429509 3.884093 12.787211 2.481770 13.929924 1.407450 13.078099 2.822581 15.192360 0.000000 4.631587 12.883210 4.251952 9.783070 5.705939 8.304433 6.207823 6.434098 7.745728 7.925647 3.867906 10.544343 2.470662 12.007991 2.793043 13.064328 1.411822 12.491029 2.444721 14.405957 0.000000 12.886214 4.631562 9.783917 4.252005 8.305313 5.706236 7.746878 7.925845 6.209022 6.434097 10.545711 3.867944 12.009098 2.470658 13.066054 2.793029 12.491188 1.411833 14.407422 2.444719 13.882522 0.000000 4.105061 13.983507 5.130524 10.795140 6.580288 9.338748 7.099483 7.465753 8.639040 8.941973 4.388162 11.581124 2.863402 13.008896 2.428730 14.097670 2.448365 13.417095 1.413567 15.412708 1.413565 14.785838 0.000000 13.986057 4.105068 10.795661 5.130612 9.339320 6.580463 8.639730 8.942113 7.100222 7.465810 11.582053 4.388152 13.009488 2.863404 14.098867 2.428720 13.416675 2.448374 15.413582 1.413572 14.785186 1.413558 15.732858 0.000000 5.258046 8.684680 2.163020 4.483376 1.122207 3.367928 2.170216 2.169329 2.777841 2.788014 2.709266 5.645192 4.186069 6.778893 5.199088 8.107218 4.922663 6.781957 6.539531 9.228531 6.316582 8.071481 7.015597 9.209086 0.000000 8.685494 5.257686 4.483382 2.163030 3.367945 1.122209 2.777832 2.788052 2.170211 2.169350 5.645326 2.709302 6.778670 4.185983 8.107237 5.198904 6.781038 4.922652 9.228254 6.539325 8.070346 6.316526 9.208296 7.015451 4.015113 0.000000 5.376186 7.805342 2.788519 4.679454 2.198457 3.509275 1.106552 3.499918 2.179275 3.973335 2.903540 5.250153 4.146630 6.528172 5.161279 7.627248 4.742210 6.917886 6.405225 8.854574 6.065146 8.242064 6.790996 9.126208 2.518666 3.779101 0.000000 6.473266 7.127778 2.700994 4.216718 2.163639 2.830759 1.108159 2.783079 2.196628 3.361384 3.518120 4.728948 4.507821 6.198367 5.789398 7.210337 4.581433 6.835347 6.871507 8.551697 5.872242 8.232968 6.903412 9.003560 3.078778 2.590350 1.779435 0.000000 7.237933 7.845092 2.662887 4.200345 2.166236 2.841360 2.792261 1.108717 3.377080 2.189477 4.119165 5.202934 5.017525 6.587654 6.394231 7.716202 4.860280 7.030027 7.410399 9.000835 6.113887 8.411210 7.285176 9.306525 3.081279 2.610660 3.803593 2.587197 0.000000 6.815186 8.886594 2.718019 4.645920 2.188041 3.515074 3.496479 1.109463 3.968478 2.183742 4.011860 5.951551 5.032980 7.134539 6.244314 8.414517 5.189004 7.229639 7.345367 9.569146 6.456902 8.530375 7.432970 9.616719 2.504300 3.798999 4.353762 3.796128 1.784258 0.000000 7.806894 5.374623 4.679420 2.788575 3.509280 2.198464 2.179271 3.973352 1.106549 3.499917 5.250318 2.903348 6.527841 4.146981 7.627470 5.161025 6.916489 4.743593 8.854401 6.405343 8.240465 6.066601 9.125213 6.791866 3.779112 2.518645 2.487965 2.528495 4.210921 5.020658 0.000000 7.128984 6.472152 4.216698 2.701014 2.830770 2.163636 2.196628 3.361401 1.108157 2.783070 4.729030 3.517902 6.198224 4.508184 7.210613 5.789344 6.834549 4.582858 8.551769 6.871848 8.232109 5.873838 9.003116 6.904463 2.590361 3.078770 2.528509 3.116407 4.046791 4.183644 1.779443 0.000000 7.845272 7.237899 4.200329 2.662857 2.841342 2.166214 3.377039 2.189475 2.792236 1.108711 5.202878 4.119103 6.587696 5.017580 7.716270 6.394377 7.030055 4.860421 9.000928 7.410653 8.411255 6.114166 9.306607 7.285486 2.610612 3.081280 4.210889 4.046760 3.107137 2.512932 3.803573 2.587165 0.000000 8.886631 6.815684 4.645927 2.717987 3.515071 2.188038 3.968462 2.183743 3.496482 1.109467 5.951542 4.011942 7.134550 5.032809 8.414463 6.244437 7.229659 5.188351 9.569064 7.345353 8.530341 6.456243 9.616648 7.432611 3.798962 2.504331 5.020648 4.183638 2.512930 2.513465 4.353765 3.796118 1.784258 0.000000 4.847903 10.147024 1.031037 6.222200 2.086348 4.838377 3.382822 2.523431 4.608188 4.021616 2.077821 7.324247 2.736067 8.657454 3.974037 9.894680 2.921270 8.882757 5.010459 11.136554 4.206493 10.235676 5.100077 11.287829 2.608846 4.949233 3.782752 3.534285 2.701857 2.351630 5.501331 4.902251 4.349498 4.645180 0.000000 10.147814 4.848265 6.222238 1.031046 4.838464 2.086316 4.608207 4.021648 3.382896 2.523514 7.324385 2.077774 8.657410 2.735831 9.894842 3.974128 8.882243 2.920570 11.136534 5.010455 10.235027 4.205915 11.287439 5.099792 4.949402 2.608616 5.501398 4.902164 4.349408 4.645247 3.782775 3.534495 2.702120 2.351606 6.513162 0.000000 3.326331 9.939052 2.106408 6.554888 2.688980 5.262321 2.787961 4.170260 4.167631 5.198530 1.107621 7.316085 2.150889 8.602399 3.001105 9.755174 3.134072 8.880533 4.291997 10.974419 4.381393 10.194135 4.851760 11.171692 2.877636 5.488559 2.173847 3.170308 4.460036 4.607021 4.652319 4.324286 5.352005 6.189938 2.975041 7.238289 0.000000 2.714071 10.930621 2.172366 7.019451 2.868391 5.786446 3.731461 4.147824 4.931307 5.261170 1.115647 8.046615 2.162275 9.244065 2.734094 10.519052 3.401106 9.297830 4.114023 11.670912 4.584889 10.568115 4.871818 11.690274 2.621530 6.192304 3.428177 4.312644 4.685085 4.159339 5.683145 4.832437 5.183067 6.178546 2.495418 7.536404 1.770036 0.000000 9.940377 3.325394 6.555031 2.106432 5.262404 2.689211 4.167740 5.198772 2.787897 4.170393 7.316270 1.107616 8.602226 2.150895 9.755420 3.000720 8.879508 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9.863954 10.530409 7.231914 7.843918 8.439215 8.281052 12.063090 5.977008 11.855049 12.630307 5.088459 4.810127 13.119519 5.010541 16.930205 0.000000 5.726967 13.058110 4.867943 10.155661 6.280511 8.670506 6.735110 6.820573 8.245764 8.310989 4.737163 10.863616 3.457099 12.358338 3.888435 13.357048 2.175265 12.925873 3.438616 14.724892 1.095423 14.331217 2.179172 15.178310 7.008889 8.307396 6.702710 6.246162 6.337891 6.850659 8.708279 8.836564 8.904346 8.813094 4.759415 10.560959 5.234064 5.527793 10.554258 10.775000 2.529016 12.306375 4.353579 15.488572 0.000000 13.061742 5.726941 10.156842 4.867978 8.671699 6.280899 8.247325 8.311249 6.736687 6.820542 10.865462 4.737218 12.359993 3.457089 13.359386 3.888421 12.926586 2.175265 14.727022 3.438617 14.331829 1.095422 15.179623 2.179169 8.308927 7.008872 8.710450 8.837760 8.904307 8.813116 6.704608 6.248256 6.338199 6.849751 10.561888 4.758672 10.556012 10.777597 5.234512 5.527599 12.306360 2.528942 15.491158 4.353580 14.832252 0.000000 4.955210 14.939852 6.193859 11.841182 7.652179 10.376408 8.153968 8.487822 9.697779 9.979059 5.483353 12.604483 3.958583 14.046815 3.421838 15.112990 3.444993 14.483540 2.173886 16.440242 2.186179 15.857463 1.095198 16.788624 8.104397 10.200126 7.844429 7.905044 8.253679 8.429133 10.158473 10.085559 10.368143 10.618919 6.119216 12.322975 5.925475 5.945207 12.190511 12.673337 4.364766 13.780745 2.517975 17.248303 2.521567 16.263136 0.000000 14.942675 4.955231 11.841798 6.193954 10.377075 7.652374 9.698574 9.979224 8.154799 8.487891 12.605563 5.483342 14.047569 3.958585 15.114397 3.421828 14.483244 3.445001 16.441330 2.173891 15.856938 2.186172 16.788794 1.095197 10.201051 8.104236 10.159623 10.086069 10.368048 10.619007 7.845396 7.906231 8.254041 8.428732 12.323452 6.118926 12.191429 12.675177 5.925519 5.945092 13.779771 4.364728 17.249850 2.517981 16.261917 2.521564 17.849102 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H24Cl2N2</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="6.211772"
                                 y3="-2.183428"
                                 z3="-1.204929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-6.210249"
                                 y3="2.185732"
                                 z3="-1.202196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.885025"
                                 y3="0.182977"
                                 z3="0.880731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.885042"
                                 y3="-0.185678"
                                 z3="0.880205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.478486"
                                 y3="-0.29275"
                                 z3="0.840152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.478486"
                                 y3="0.290162"
                                 z3="0.840855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.742226"
                                 y3="0.217842"
                                 z3="-0.422819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.743694"
                                 y3="0.205378"
                                 z3="2.105949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.742194"
                                 y3="-0.217169"
                                 z3="-0.423415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.743731"
                                 y3="-0.211235"
                                 z3="2.105375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.814358"
                                 y3="-0.489192"
                                 z3="-0.051528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.814238"
                                 y3="0.4887"
                                 z3="-0.050602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.175617"
                                 y3="0.195921"
                                 z3="-0.102642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.175824"
                                 y3="-0.19565"
                                 z3="-0.102802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.332381"
                                 y3="-0.452773"
                                 z3="-0.594549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.332117"
                                 y3="0.454384"
                                 z3="-0.594078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.334438"
                                 y3="1.537652"
                                 z3="0.333107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.335546"
                                 y3="-1.537827"
                                 z3="0.331213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.594311"
                                 y3="0.167286"
                                 z3="-0.65784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.59442"
                                 y3="-0.164792"
                                 z3="-0.658346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.587147"
                                 y3="2.186793"
                                 z3="0.282306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.588668"
                                 y3="-2.186113"
                                 z3="0.279404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="7.721328"
                                 y3="1.502325"
                                 z3="-0.21095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-7.722342"
                                 y3="-1.500315"
                                 z3="-0.213152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.426615"
                                 y3="-1.41374"
                                 z3="0.833918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.426632"
                                 y3="1.411168"
                                 z3="0.83749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.233839"
                                 y3="-0.157298"
                                 z3="-1.340448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.824109"
                                 y3="1.322811"
                                 z3="-0.441679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.830462"
                                 y3="1.309988"
                                 z3="2.145478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.242311"
                                 y3="-0.193706"
                                 z3="3.013154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.233764"
                                 y3="0.160354"
                                 z3="-1.340087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.824079"
                                 y3="-1.322082"
                                 z3="-0.445123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.830504"
                                 y3="-1.315937"
                                 z3="2.142027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.242385"
                                 y3="0.185493"
                                 z3="3.013598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.252865"
                                 y3="0.152077"
                                 z3="1.843423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.25297"
                                 y3="-0.156777"
                                 z3="1.842935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.368407"
                                 y3="-0.462907"
                                 z3="-1.065067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.961034"
                                 y3="-1.570164"
                                 z3="0.182251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.368479"
                                 y3="0.464232"
                                 z3="-1.064265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.960385"
                                 y3="1.569288"
                                 z3="0.185346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.439167"
                                 y3="2.049554"
                                 z3="0.70059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.440673"
                                 y3="-2.050872"
                                 z3="0.698068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.456584"
                                 y3="-0.381164"
                                 z3="-1.047949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-8.45629"
                                 y3="0.384688"
                                 z3="-1.047895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.677822"
                                 y3="3.223635"
                                 z3="0.6239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.680032"
                                 y3="-3.223336"
                                 z3="0.619654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="8.698195"
                                 y3="1.995719"
                                 z3="-0.252805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.699512"
                                 y3="-1.993044"
                                 z3="-0.25577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a36" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24 Cl 2 N 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">339.13339999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24Cl2N2/c21-19-7-3-1-5-15(19)13-23-17-9-11-18(12-10-17)24-14-16-6-2-4-8-20(16)22/h1-8,17-18,23-24H,9-14H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,17,18,19,20,7,8,9,10,11,12,13,14,5,6,15,16,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,19.3,20.3/rA:48ClClNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s5;s6s7;s6s8;s3;s4;s11;s12;s1s13;s2s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s11;s11;s12;s12;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5312061 0.0488668 0.0474505</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= 20100 NPrTT= 99364 LenC2= 14753 LenP2D= 44573.</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= 304 RedAO= T EigKep= 7.77D-04 NBF= 304</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304</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= 268 269 269 270 270 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.32539070878</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.40882806722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083437358449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.71296835609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.304140288867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.71090397071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002064385386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75810445149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047200480781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75892080522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000816353729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75896949748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048692262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75898461722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015119738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75858477246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000399844757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75858974127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004968815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75858713769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002603582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75859113107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003993385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75859118424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75859118475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75859118475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1804.75859118478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1804.75859118</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">1.797455674078e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.389424131759e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.712982343625e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      300046 IEndB=      300046 NGot=   402653184 MDV=   402462499</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402462499 LenY=   402369642</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652396 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 620000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 4.33D+02 7.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.22D+02 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 4.36D-01 7.23D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.37D-04 9.76D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 3.64D-08 1.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 5.28D-12 1.97D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.11D-15 2.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.00D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 667 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 244.25 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">328.027 21.370 245.089 0.008 0.041 159.646</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">475.651 32.076 497.694 0.005 0.130 269.382</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">PT6562.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-27T05:37:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-100.70108 -100.70107 -13.98466 -13.98466 -9.96481 -9.96481 -9.92916 -9.92915 -9.92828 -9.92828 -9.92782 -9.92781 -9.91864 -9.91864 -9.91542 -9.91542 -9.91184 -9.91183 -9.90851 -9.90850 -9.89866 -9.89858 -9.89019 -9.89011 -9.18010 -9.18009 -7.00558 -7.00558 -6.99231 -6.99231 -6.99192 -6.99192 -0.83518 -0.83125 -0.80593 -0.80463 -0.75678 -0.75611 -0.74302 -0.70527 -0.69296 -0.67410 -0.66803 -0.66703 -0.65073 -0.61202 -0.59846 -0.55920 -0.55311 -0.54495 -0.53223 -0.52827 -0.52734 -0.49952 -0.46709 -0.46346 -0.44396 -0.43532 -0.43189 -0.43081 -0.41685 -0.40771 -0.40747 -0.39814 -0.39364 -0.38591 -0.38289 -0.38071 -0.37924 -0.37549 -0.37295 -0.36707 -0.34548 -0.33892 -0.33453 -0.33166 -0.32306 -0.31670 -0.31480 -0.31319 -0.31035 -0.30627 -0.30304 -0.29436 -0.28766 -0.28757 -0.27548 -0.26756 -0.26716 -0.26332 -0.23022 -0.22962 -0.21883 -0.21866 -0.17558 -0.17475</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="208">-0.04481 -0.04479 -0.04383 -0.04348 -0.01597 -0.01593 0.05722 0.07365 0.07763 0.08401 0.08686 0.09508 0.09670 0.10848 0.11056 0.11734 0.12114 0.12484 0.12906 0.12987 0.13102 0.13599 0.13733 0.14473 0.14677 0.15309 0.15866 0.15916 0.16231 0.16907 0.17237 0.17391 0.17974 0.19046 0.19170 0.20042 0.20305 0.20903 0.21043 0.21528 0.21544 0.22296 0.22318 0.22778 0.23337 0.24944 0.25022 0.25945 0.26085 0.26421 0.26425 0.26898 0.27608 0.28335 0.28988 0.29657 0.30559 0.31466 0.32867 0.33385 0.33507 0.33714 0.34172 0.34422 0.34568 0.35187 0.35494 0.35720 0.35884 0.36337 0.36539 0.37018 0.37417 0.37748 0.38383 0.38776 0.38845 0.39344 0.39799 0.40281 0.40546 0.41363 0.41468 0.41877 0.42506 0.43462 0.43527 0.43714 0.45633 0.46327 0.46656 0.47667 0.48059 0.48730 0.48803 0.50360 0.50379 0.51266 0.52135 0.52348 0.54142 0.54215 0.55615 0.56609 0.59461 0.60017 0.60426 0.60841 0.62063 0.62074 0.64346 0.67155 0.68123 0.68719 0.68808 0.69405 0.70449 0.72492 0.72771 0.73396 0.74283 0.77349 0.77724 0.79799 0.80061 0.81552 0.83210 0.84874 0.85698 0.87678 0.90524 0.91256 0.92387 0.92595 0.93297 0.93959 0.94721 0.95397 0.96562 0.97297 0.97851 1.00218 1.01249 1.01324 1.01752 1.03081 1.03096 1.05093 1.07603 1.08373 1.09367 1.10236 1.12596 1.13310 1.14775 1.15554 1.16949 1.18035 1.20499 1.20522 1.21547 1.22386 1.22511 1.25381 1.27161 1.27601 1.30044 1.31269 1.32250 1.38978 1.43838 1.45518 1.45630 1.52284 1.56348 1.67061 5.88335 5.88353 5.91583 5.91587 5.93378 5.93452 8.83930 8.84136 22.29863 22.30338 22.47872 22.52308 22.52336 22.56428 22.56964 22.58212 22.61077 22.61943 22.62719 22.65660 22.65788 22.66809 22.67819 22.68237 22.68299 22.71095 22.77421 22.77476 31.52991 31.57941 217.74365 217.74602</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">Cl 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.074409 -0.074386 -0.378709 -0.378652 0.027753 0.027733 -0.427886 -0.481258 -0.427909 -0.481234 -0.467292 -0.467235 0.494041 0.493970 -0.311637 -0.311523 -0.401565 -0.401682 -0.233245 -0.233248 -0.233393 -0.233393 -0.228302 -0.228296 0.179662 0.179652 0.199612 0.210930 0.215778 0.188542 0.199626 0.210936 0.215790 0.188530 0.253832 0.253817 0.237021 0.223794 0.237050 0.223759 0.289074 0.289055 0.254730 0.254730 0.229626 0.229627 0.233291 0.233293</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">Cl 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="24">-0.074409 -0.074386 -0.124876 -0.124836 0.207414 0.207385 -0.017344 -0.076938 -0.017347 -0.076914 -0.006477 -0.006426 0.494041 0.493970 -0.311637 -0.311523 -0.112491 -0.112627 0.021485 0.021483 -0.003768 -0.003766 0.004989 0.004997</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">-6.23248532e-04 -6.79506776e-04 9.12200757e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.28026879e+02 2.13702100e+01 2.45089235e+02 8.02263115e-03 4.12632897e-02 1.59646441e+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">-3.8876 -0.0019 -0.0011 0.0008 5.7211 9.7695 14.0638 15.1437 18.6202</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">14.0500 15.1304 18.6077 33.1260 41.8300 47.5747 88.1049 95.2336 126.0690 136.9424 142.8132 145.7200 176.1062 201.2156 219.7467 226.5500 230.2180 253.2068 277.0918 313.5738 361.4558 361.8920 370.8186 402.5418 421.6478 435.3635 439.6906 441.3664 454.4269 485.8007 503.0030 513.8503 514.0353 566.4175 599.9795 631.0168 669.9695 670.0890 687.9088 699.4685 711.2897 712.4937 762.6589 762.7445 777.1421 787.7472 808.9179 812.9958 870.3738 873.5377 874.4648 898.2068 936.1456 946.3465 952.4085 960.4199 973.6769 984.7279 1001.0623 1004.6650 1013.1395 1015.0751 1035.7201 1036.4516 1040.9832 1046.1989 1068.4822 1073.9209 1104.3274 1114.7971 1115.0706 1128.2080 1144.1274 1145.7443 1161.9123 1167.2519 1167.2972 1205.5250 1207.8308 1214.6037 1220.5069 1223.2875 1235.9787 1250.1131 1261.8737 1262.7712 1293.8333 1296.7445 1302.5429 1318.5417 1328.7671 1335.4698 1345.1862 1350.9850 1363.3415 1373.6862 1387.5497 1388.2182 1424.6659 1424.6855 1455.5668 1456.4844 1457.3277 1460.9698 1465.5760 1466.8575 1472.3230 1473.7616 1476.5055 1479.2607 1573.3351 1573.4405 1607.7286 1607.7809 2831.6770 2831.7897 2896.6472 2896.8189 2961.3911 2972.1373 2980.8494 2986.9018 3003.8057 3003.8584 3016.4435 3033.2091 3039.2857 3049.4227 3132.7258 3132.7273 3147.9754 3147.9840 3159.8103 3159.8155 3173.3526 3173.3771 3412.2597 3412.5055</array>
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                        x3="-6.03002"
                        y3="2.640582"
                        z3="-1.483981"/>
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                        x3="2.890758"
                        y3="-0.032171"
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                        z3="0.601965"/>
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                        x3="-1.452589"
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                        z3="-0.701872"/>
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                        y3="-0.162512"
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                        x3="-0.757094"
                        y3="-0.15254"
                        z3="1.827066"/>
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                        x3="3.767176"
                        y3="-0.773278"
                        z3="-0.329629"/>
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                        x3="-3.767158"
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                        z3="-0.32985"/>
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                        z3="-0.38091"/>
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                        z3="-0.722467"/>
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                        y3="1.8601"
                        z3="-0.095588"/>
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                        id="a41"
                        x3="4.579848"
                        y3="1.712923"
                        z3="0.41848"/>
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                        id="a42"
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                        x3="8.40435"
                        y3="-1.013579"
                        z3="-1.326451"/>
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                        id="a44"
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                        id="a45"
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                        z3="0.339839"/>
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                        z3="0.346363"/>
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                        id="a48"
                        x3="-8.824066"
                        y3="-1.339271"
                        z3="-0.530885"/>
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">339.13339999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24Cl2N2/c21-19-7-3-1-5-15(19)13-23-17-9-11-18(12-10-17)24-14-16-6-2-4-8-20(16)22/h1-8,17-18,23-24H,9-14H2">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
