<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178879</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-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="4.4479"
                        y3="-2.3195"
                        z3="2.5292"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.3312"
                        y3="-1.9582"
                        z3="-2.8544"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.9622"
                        y3="2.7013"
                        z3="-0.3348"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.0665"
                        y3="-2.9595"
                        z3="-0.0560"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.5604"
                        y3="1.4802"
                        z3="0.7655"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.1905"
                        y3="-0.9674"
                        z3="0.0995"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.2702"
                        y3="-0.7982"
                        z3="0.0158"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.7218"
                        y3="-1.7042"
                        z3="-0.0230"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1619"
                        y3="0.4947"
                        z3="0.1115"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5362"
                        y3="0.4240"
                        z3="0.1362"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7141"
                        y3="1.6394"
                        z3="0.1697"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8228"
                        y3="-0.9517"
                        z3="0.0508"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.5965"
                        y3="-1.2298"
                        z3="-0.0413"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4390"
                        y3="1.5340"
                        z3="0.2294"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1630"
                        y3="2.1114"
                        z3="1.4031"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.1118"
                        y3="2.2747"
                        z3="-1.0068"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.2206"
                        y3="-1.3608"
                        z3="-1.2746"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.2726"
                        y3="-1.5220"
                        z3="1.1353"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.1127"
                        y3="-1.5829"
                        z3="0.0361"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.0092"
                        y3="3.2188"
                        z3="1.4602"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.9581"
                        y3="3.3819"
                        z3="-0.9497"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.5979"
                        y3="-1.9532"
                        z3="1.0779"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.5459"
                        y3="-1.7918"
                        z3="-1.3322"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.4068"
                        y3="3.8539"
                        z3="0.2838"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.2347"
                        y3="-2.0881"
                        z3="-0.1559"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.8145"
                        y3="3.8507"
                        z3="-0.2770"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.3190"
                        y3="-3.6536"
                        z3="-0.0754"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.1160"
                        y3="5.0166"
                        z3="-0.9437"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.0570"
                        y3="-5.1409"
                        z3="-0.1793"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.8622"
                        y3="1.6276"
                        z3="2.3293"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.7704"
                        y3="1.9195"
                        z3="-1.9763"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.6817"
                        y3="-1.1293"
                        z3="-2.1909"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.7744"
                        y3="-1.4162"
                        z3="2.0966"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.3585"
                        y3="3.5865"
                        z3="2.4205"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.2673"
                        y3="3.8770"
                        z3="-1.8656"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.0655"
                        y3="4.7163"
                        z3="0.3281"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.2683"
                        y3="-2.4244"
                        z3="-0.2007"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.0257"
                        y3="4.0937"
                        z3="0.7701"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.7534"
                        y3="3.6330"
                        z3="-0.7975"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.9066"
                        y3="-3.3188"
                        z3="-0.9372"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.8689"
                        y3="-3.4368"
                        z3="0.8470"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.7413"
                        y3="5.9133"
                        z3="-0.9197"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.1666"
                        y3="5.2336"
                        z3="-0.4429"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.8778"
                        y3="4.7783"
                        z3="-1.9856"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.4533"
                        y3="-5.4858"
                        z3="0.6667"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.4904"
                        y3="-5.3697"
                        z3="-1.0880"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-4.9948"
                        y3="-5.7031"
                        z3="-0.1967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 Cl 2 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">415.1416999999997</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/C21H18Cl2N2O4/c1-3-28-20(26)17-18(21(27)29-4-2)24-25(16-11-14(22)10-15(23)12-16)19(17)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,20,21,15,16,25,17,18,11,23,22,13,10,12,9,14,19,2,1,8,7,5,6,3,4/E:(6,7)(8,9)(11,12)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:47ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s8s10;s7;s3s5s10;s11;s11;s13;s13;s4s6s12;s15;s16;s1s18;s2s17;s20s21;s22s23;s3;s4;s26;s27;s15;s16;s17;s18;s20;s21;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/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-22503.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=000178879.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">000178879</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 3 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 20 20 21 21 22 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">22 23 14 26 19 27 14 19 8 9 13 12 10 11 12 14 15 16 19 17 18 20 30 21 31 23 32 22 33 24 34 24 35 25 25 36 37 28 38 39 29 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.7213 1.7209 1.3814 1.4321 1.3805 1.4321 1.2441 1.2428 1.344 1.3666 1.3959 1.3356 1.3763 1.4426 1.4078 1.4338 1.3948 1.395 1.4361 1.3884 1.3881 1.3949 1.0874 1.3948 1.0875 1.3948 1.0879 1.3949 1.0879 1.3948 1.086 1.3949 1.0861 1.395 1.395 1.0861 1.0879 1.5138 1.0955 1.0954 1.5138 1.0955 1.0955 1.0935 1.0951 1.095 1.095 1.095 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">14 19 8 8 9 7 7 7 10 9 9 12 9 9 15 8 8 10 7 7 17 3 3 5 11 11 20 11 11 21 13 13 23 13 13 22 4 4 6 15 15 24 16 16 24 1 1 18 2 2 17 20 20 21 22 22 23 3 3 3 28 28 38 4 4 4 29 29 40 26 26 26 42 42 43 27 27 27 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">26 27 9 13 13 12 10 11 11 12 14 14 15 16 16 10 19 19 17 18 18 5 10 10 20 30 30 21 31 31 23 32 32 22 33 33 6 12 12 24 34 34 24 35 35 18 25 25 17 25 25 21 36 36 23 37 37 28 38 39 38 39 39 29 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">117.1492 117.062 113.9793 119.4501 126.5706 103.1229 105.5683 124.163 130.2687 104.6185 126.1651 129.2164 119.9744 120.0313 119.9943 112.7111 119.4856 127.8032 119.5111 119.5498 120.9391 121.5773 114.2236 124.1992 120.0059 120.9043 119.0898 119.9991 120.9058 119.0951 119.5341 120.3582 120.1076 119.5355 120.3625 120.102 121.7562 114.1365 124.1074 119.9944 120.0084 119.9972 120.0004 120.0056 119.994 120.0177 119.9811 120.0012 119.9998 120.0015 119.9987 120.0058 120.0035 119.9907 119.9914 120.0029 120.0057 109.0112 109.3509 109.356 109.8204 109.8337 109.4527 109.0114 109.369 109.3705 109.8231 109.8218 109.4293 110.9806 110.5626 110.5977 108.8587 108.8893 106.8375 110.6004 110.5974 110.9641 106.8602 108.8536 108.851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">26 26 14 14 14 27 27 19 19 19 9 13 8 8 13 13 8 8 9 9 7 7 7 7 11 11 7 7 10 10 9 9 14 14 9 9 12 12 9 9 16 16 9 9 15 15 8 8 10 10 7 7 18 18 7 7 17 17 11 11 30 30 11 11 31 31 13 13 32 32 13 13 33 33 15 15 34 34 16 16 35 35 1 1 18 18 2 2 17 17 3 3 3 38 38 38 39 39 39 4 4 4 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">14 14 26 26 26 19 19 27 27 27 8 8 9 9 9 9 13 13 13 13 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">5 10 28 38 39 6 12 29 40 41 12 12 10 11 10 11 17 18 17 18 10 19 12 14 12 14 15 16 15 16 8 19 8 19 3 5 3 5 20 30 20 30 21 31 21 31 4 6 4 6 23 32 23 32 22 33 22 33 24 34 24 34 24 35 24 35 2 25 2 25 1 25 1 25 21 36 21 36 20 36 20 36 23 37 23 37 22 37 22 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">0.0032 179.985 -179.9987 59.9278 -59.906 -0.0099 179.9888 -179.996 59.9162 -59.9088 0.0194 179.989 -0.025 179.955 -179.992 -0.012 90.0253 -89.9685 -90.0093 89.9968 -0.0063 179.9725 0.0188 -179.9827 -179.9595 0.039 -89.9807 90.0503 89.9939 -89.9751 -0.0082 -179.9848 179.9934 0.0167 30.0144 -150.0044 -149.9875 29.9937 -179.9505 0.024 0.0185 179.993 179.96 -0.0029 -0.009 -179.9719 0.0426 -179.9587 -179.9821 0.0166 179.9892 -0.0005 -0.0171 179.9933 -179.9976 0.0031 0.0087 -179.9907 -0.0202 179.9824 -179.9952 0.0073 0.0012 -179.9611 179.9648 0.0025 -179.9925 0.0148 -0.0028 -179.9955 -179.9775 0.002 0.0218 -179.9986 0.0124 179.9867 -179.9902 -0.0159 -0.0029 -179.9772 179.9594 -0.0149 179.9754 -0.0199 -0.0042 -179.9994 -179.997 -0.0017 -0.0043 179.991 179.8668 -59.2295 58.9009 -60.3499 60.5538 178.6841 60.0693 -179.0271 -60.8967 59.092 -59.0901 -179.9964 178.8992 60.7171 -60.1892 -60.7163 -178.8984 60.1953</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">248</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 120956 LenC2= 19284 LenP2D= 57879.</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= 342 RedAO= T EigKep= 5.63D-04 NBF= 342</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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 248</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00060 0.00235 0.00456 0.00580 0.00608 0.00688 0.01017 0.01289 0.01673 0.01944 0.01963 0.01999 0.02032 0.02092 0.02125 0.02145 0.02152 0.02155 0.02155 0.02157 0.02157 0.02158 0.02160 0.02161 0.02172 0.02178 0.02194 0.02206 0.02217 0.02238 0.02251 0.02636 0.03268 0.04560 0.05205 0.05457 0.05509 0.05558 0.05643 0.05686 0.05696 0.05812 0.05834 0.06005 0.11103 0.11357 0.13562 0.13577 0.15726 0.15758 0.15913 0.15966 0.15975 0.15998 0.16000 0.16000 0.16001 0.16003 0.16005 0.16023 0.16052 0.16070 0.17623 0.21496 0.21939 0.21958 0.22043 0.22296 0.23264 0.23514 0.23567 0.23805 0.24327 0.24690 0.24908 0.24958 0.24988 0.24996 0.25019 0.25104 0.25288 0.25356 0.26092 0.27246 0.28568 0.30938 0.31164 0.32547 0.33460 0.33996 0.34166 0.34190 0.34201 0.34232 0.34241 0.34243 0.34381 0.34412 0.34471 0.34891 0.35058 0.35103 0.35161 0.35264 0.35266 0.35276 0.35483 0.36559 0.37651 0.39298 0.39941 0.40747 0.41100 0.42237 0.42510 0.42574 0.42949 0.43627 0.45999 0.46389 0.46408 0.46473 0.46501 0.46580 0.47031 0.47085 0.47690 0.48019 0.48962 0.50282 0.52036 0.54888 0.56846 0.85118 0.87206</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.20678744D-09.</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">0.00057974 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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</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">0.000019 0.000003 0.003114 0.000580</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">-9.297309e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 2 3 3 4 4 5 6 7 7 7 8 9 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 20 20 21 21 22 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">22 23 14 26 19 27 14 19 8 9 13 12 10 11 12 14 15 16 19 17 18 20 30 21 31 23 32 22 33 24 34 24 35 25 25 36 37 28 38 39 29 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.8178 1.8187 1.396 1.4988 1.3878 1.4979 1.2523 1.2547 1.3958 1.4076 1.4355 1.3613 1.4095 1.4817 1.4367 1.4852 1.4224 1.4193 1.4864 1.4155 1.4159 1.41 1.0957 1.4123 1.0933 1.4056 1.0909 1.4041 1.0916 1.4149 1.0952 1.4139 1.0955 1.4096 1.4081 1.0955 1.0921 1.5247 1.1048 1.1046 1.5244 1.1052 1.1049 1.1052 1.1039 1.1034 1.1032 1.1032 1.1053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">14 19 8 8 9 7 7 7 10 9 9 12 9 9 15 8 8 10 7 7 17 3 3 5 11 11 20 11 11 21 13 13 23 13 13 22 4 4 6 15 15 24 16 16 24 1 1 18 2 2 17 20 20 21 22 22 23 3 3 3 28 28 38 4 4 4 29 29 40 26 26 26 42 42 43 27 27 27 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">3 4 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">26 27 9 13 13 12 10 11 11 12 14 14 15 16 16 10 19 19 17 18 18 5 10 10 20 30 30 21 31 31 23 32 32 22 33 33 6 12 12 24 34 34 24 35 35 18 25 25 17 25 25 21 36 36 23 37 37 28 38 39 38 39 39 29 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">115.2815 115.5334 112.6158 117.1983 130.0961 104.2949 105.2845 123.4051 130.7925 106.0109 128.3643 124.9375 119.7733 120.9962 119.2285 111.7839 121.5857 126.3647 120.8909 117.928 121.1384 123.3183 111.9528 124.7288 120.3957 119.7369 119.8617 120.1653 119.2164 120.6176 118.0205 121.4678 120.5085 118.1664 119.8409 121.9855 124.2254 111.8255 123.9474 120.1408 119.7217 120.1374 120.3618 119.5942 120.0438 118.7585 118.4086 122.8326 118.5094 118.5362 122.9499 119.7044 120.1037 120.1918 116.8735 121.5707 121.5547 106.7944 108.2514 107.8566 112.7493 112.7322 108.2552 106.5611 108.1982 108.1284 112.7297 112.8012 108.2289 109.6968 111.0209 110.9158 108.2109 108.2652 108.6461 110.8954 110.8984 109.7265 108.3936 108.4023 108.4497</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">26 26 14 14 14 27 27 19 19 19 9 13 8 8 13 13 8 8 9 9 7 7 7 7 11 11 7 7 10 10 9 9 14 14 9 9 12 12 9 9 16 16 9 9 15 15 8 8 10 10 7 7 18 18 7 7 17 17 11 11 30 30 11 11 31 31 13 13 32 32 13 13 33 33 15 15 34 34 16 16 35 35 1 1 18 18 2 2 17 17 3 3 3 38 38 38 39 39 39 4 4 4 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">14 14 26 26 26 19 19 27 27 27 8 8 9 9 9 9 13 13 13 13 12 12 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">5 10 28 38 39 6 12 29 40 41 12 12 10 11 10 11 17 18 17 18 10 19 12 14 12 14 15 16 15 16 8 19 8 19 3 5 3 5 20 30 20 30 21 31 21 31 4 6 4 6 23 32 23 32 22 33 22 33 24 34 24 34 24 35 24 35 2 25 2 25 1 25 1 25 21 36 21 36 20 36 20 36 23 37 23 37 22 37 22 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-0.2392 179.6796 -179.1193 59.2222 -57.6998 1.6675 -177.867 -179.8238 58.7035 -58.3045 0.0582 -176.8461 -0.6568 171.8834 175.7432 -11.7166 145.8245 -31.8268 -30.439 151.9097 0.575 175.0107 0.9461 171.7008 -170.8232 -0.0685 -51.8827 128.642 118.5954 -60.8799 -0.9886 -175.1013 -172.1491 13.7382 55.6991 -124.3835 -135.1592 44.7582 -179.8575 -0.7268 -0.3729 178.7578 -179.9025 0.373 0.6194 -179.1051 31.4754 -148.0606 -154.9443 25.5197 -179.2153 0.1287 -1.6398 177.7042 178.822 -0.2188 1.1768 -177.864 -0.1733 179.6864 -179.3029 0.5568 -0.3228 179.49 179.3979 -0.7893 -179.7951 0.9844 0.8544 -178.3661 179.804 -0.0143 -1.177 179.0047 0.4746 -179.6465 -179.3846 0.4944 -0.2272 179.8939 179.9608 0.082 179.5624 -0.0684 -0.6187 179.7505 -179.1028 0.5281 0.1175 179.7484 179.269 -61.1817 59.7184 -61.9612 57.5881 178.4882 60.9928 -179.4579 -58.5578 60.3789 -60.106 -179.8939 178.9228 58.4379 -61.35 -58.1201 -178.605</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.4479"
                                 y3="-2.3195"
                                 z3="2.5292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.3312"
                                 y3="-1.9582"
                                 z3="-2.8544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.9622"
                                 y3="2.7013"
                                 z3="-0.3348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.0665"
                                 y3="-2.9595"
                                 z3="-0.0560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.5604"
                                 y3="1.4802"
                                 z3="0.7655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.1905"
                                 y3="-0.9674"
                                 z3="0.0995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.2702"
                                 y3="-0.7982"
                                 z3="0.0158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.7218"
                                 y3="-1.7042"
                                 z3="-0.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1619"
                                 y3="0.4947"
                                 z3="0.1115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5362"
                                 y3="0.4240"
                                 z3="0.1362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7141"
                                 y3="1.6394"
                                 z3="0.1697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.8228"
                                 y3="-0.9517"
                                 z3="0.0508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.5965"
                                 y3="-1.2298"
                                 z3="-0.0413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4390"
                                 y3="1.5340"
                                 z3="0.2294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.1630"
                                 y3="2.1114"
                                 z3="1.4031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.1118"
                                 y3="2.2747"
                                 z3="-1.0068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.2206"
                                 y3="-1.3608"
                                 z3="-1.2746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.2726"
                                 y3="-1.5220"
                                 z3="1.1353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.1127"
                                 y3="-1.5829"
                                 z3="0.0361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.0092"
                                 y3="3.2188"
                                 z3="1.4602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.9581"
                                 y3="3.3819"
                                 z3="-0.9497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.5979"
                                 y3="-1.9532"
                                 z3="1.0779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.5459"
                                 y3="-1.7918"
                                 z3="-1.3322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.4068"
                                 y3="3.8539"
                                 z3="0.2838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.2347"
                                 y3="-2.0881"
                                 z3="-0.1559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.8145"
                                 y3="3.8507"
                                 z3="-0.2770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.3190"
                                 y3="-3.6536"
                                 z3="-0.0754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.1160"
                                 y3="5.0166"
                                 z3="-0.9437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.0570"
                                 y3="-5.1409"
                                 z3="-0.1793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.8622"
                                 y3="1.6276"
                                 z3="2.3293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.7704"
                                 y3="1.9195"
                                 z3="-1.9763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.6817"
                                 y3="-1.1293"
                                 z3="-2.1909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.7744"
                                 y3="-1.4162"
                                 z3="2.0966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.3585"
                                 y3="3.5865"
                                 z3="2.4205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.2673"
                                 y3="3.8770"
                                 z3="-1.8656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.0655"
                                 y3="4.7163"
                                 z3="0.3281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.2683"
                                 y3="-2.4244"
                                 z3="-0.2007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.0257"
                                 y3="4.0937"
                                 z3="0.7701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.7534"
                                 y3="3.6330"
                                 z3="-0.7975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.9066"
                                 y3="-3.3188"
                                 z3="-0.9372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.8689"
                                 y3="-3.4368"
                                 z3="0.8470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.7413"
                                 y3="5.9133"
                                 z3="-0.9197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.1666"
                                 y3="5.2336"
                                 z3="-0.4429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.8778"
                                 y3="4.7783"
                                 z3="-1.9856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.4533"
                                 y3="-5.4858"
                                 z3="0.6667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.4904"
                                 y3="-5.3697"
                                 z3="-1.0880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-4.9948"
                                 y3="-5.7031"
                                 z3="-0.1967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">415.1416999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2O4/c1-3-28-20(26)17-18(21(27)29-4-2)24-25(16-11-14(22)10-15(23)12-16)19(17)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,20,21,15,16,25,17,18,11,23,22,13,10,12,9,14,19,2,1,8,7,5,6,3,4/E:(6,7)(8,9)(11,12)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:47ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s8s10;s7;s3s5s10;s11;s11;s13;s13;s4s6s12;s15;s16;s1s18;s2s17;s20s21;s22s23;s3;s4;s26;s27;s15;s16;s17;s18;s20;s21;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 5.396972 0.000000 8.631356 8.225947 0.000000 7.972394 7.972428 5.774241 0.000000 9.037767 9.338288 2.292594 4.541997 0.000000 9.074887 9.073400 4.314313 2.292601 2.613681 0.000000 5.107319 5.106405 4.165697 3.976172 4.519585 4.464692 0.000000 5.798113 5.797771 4.587400 2.659790 4.338178 3.548205 1.344026 0.000000 5.917369 5.916184 2.882594 4.516221 3.598434 4.285732 1.366550 2.273046 0.000000 7.004477 7.003210 2.364194 3.718445 2.368325 2.997107 2.184342 2.284256 1.376339 0.000000 5.931390 5.930541 2.923138 5.957664 4.318758 5.554767 2.482464 3.643982 1.442602 2.557767 0.000000 6.880045 6.879313 3.675939 2.364203 3.073140 2.368253 2.098913 1.335629 2.203258 1.407829 3.628195 0.000000 3.990664 3.990324 5.310747 4.973494 5.881211 5.794657 1.395926 2.366412 2.467634 3.546882 3.009229 3.431827 0.000000 8.219972 8.218327 1.381394 4.546070 1.244120 3.056408 3.581138 3.674020 2.505839 1.433818 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4.026173 8.139942 6.083767 7.604112 4.610253 5.823148 3.735836 4.705155 2.415967 5.837490 4.714204 4.913196 2.789628 1.394767 4.761058 5.338012 7.164779 2.415953 0.000000 1.721321 4.000092 7.387476 6.834661 7.945256 7.911273 3.679085 4.464727 4.589362 5.735579 4.695520 5.607310 2.404479 7.023153 4.749260 5.329334 2.789650 1.394865 6.801075 5.423993 5.938299 0.000000 4.000310 1.720895 7.177877 6.834914 8.099743 7.910833 3.678934 4.464856 4.589132 5.735304 4.695522 5.607263 2.404668 7.022718 5.328700 4.750489 1.394811 2.789739 6.800944 5.938439 5.425365 2.416058 0.000000 6.878865 6.879834 4.560626 8.746136 6.440028 8.173327 5.126297 6.385510 4.232273 5.228121 2.789671 6.406059 5.158128 5.372771 2.415818 2.415894 5.445767 5.444572 7.751453 1.394760 1.394861 5.980947 5.981884 0.000000 2.703472 2.703348 7.834024 7.353696 8.622374 8.503246 4.172599 4.973121 5.106119 6.300735 5.137596 6.166639 2.776673 7.603048 5.431540 5.432362 2.416000 2.416093 7.367250 5.977275 5.977786 1.394982 1.394963 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8.403093 4.537630 5.923968 5.300318 8.812431 9.200321 7.566010 5.957475 5.337907 10.298431 9.953271 5.673841 10.642855 2.161652 9.732808 1.093456 11.156818 6.473673 5.422073 8.412912 9.122016 6.525251 5.488836 6.058774 11.583950 2.499450 2.497809 9.482642 9.750502 0.000000 9.869413 9.368197 2.656541 8.419394 4.612865 6.920301 6.217508 6.964713 4.875854 4.858417 4.102510 6.239573 7.040706 3.969638 4.310787 3.776795 7.459957 7.743187 7.105028 4.215082 3.667341 8.755763 8.506160 3.898827 9.102950 2.157663 9.436896 1.095103 10.772843 4.980397 4.133587 7.187128 7.701843 4.830976 3.956780 4.332749 10.005577 2.495395 3.062547 9.347485 9.515603 1.780171 0.000000 10.525049 9.202550 2.654467 8.062872 4.612717 6.535235 6.302131 6.871022 5.068666 4.855786 4.606078 6.081353 7.207519 3.968205 5.276562 4.020419 7.415588 8.164534 6.788013 5.423500 4.211550 9.202251 8.544569 4.935837 9.373255 2.158046 8.983611 1.095026 10.315142 6.004404 3.896895 6.900140 8.268903 6.227386 4.243654 5.458321 10.302014 3.062717 2.498233 8.708375 9.190113 1.780449 1.758700 0.000000 8.713399 9.243406 8.381825 2.655956 6.967524 4.613146 6.021770 4.715642 6.848937 6.235578 8.269384 4.857564 6.641933 7.106168 8.920199 9.157844 7.278558 6.979773 3.968160 10.307212 10.513425 7.897327 8.162722 11.032560 8.445495 9.405789 2.158033 10.708976 1.095046 8.484588 8.925444 7.315271 6.777544 10.916019 11.260543 12.111658 9.283903 9.589596 9.240479 3.062754 2.496965 11.530962 11.016612 10.717679 0.000000 9.241453 8.714122 8.248863 2.655895 7.096583 4.613084 6.021553 4.715428 6.849007 6.235746 8.269650 4.857621 6.641604 7.106480 9.155685 8.923211 6.980087 7.277364 3.968137 10.511958 10.309985 8.161347 7.897501 11.033295 8.444814 9.280643 2.157993 10.477835 1.095044 8.921058 8.489754 6.778495 7.313683 11.257563 10.920496 12.112496 9.283152 9.655279 9.011224 2.496909 3.062775 11.309092 10.874106 10.314459 1.758928 0.000000 10.394415 10.395284 8.935864 3.356409 7.388040 4.812638 7.198849 5.854904 7.865407 7.043727 9.307959 5.718273 7.967421 7.686956 10.076918 10.079292 8.489961 8.489460 4.535697 11.463055 11.465036 9.461546 9.462092 12.097554 9.912293 9.799758 2.161451 11.124633 1.093545 9.717216 9.721550 8.334994 8.334195 12.133319 12.136789 13.183617 10.774094 10.039390 9.437415 2.498201 2.498255 11.855030 11.589958 11.080415 1.780141 1.780110 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1484417 0.1073976 0.0756396</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="342">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="342">0.74382 1.22403 0.97452 1.00964 1.09119 0.92339 1.79854 1.80155 1.78866 0.22713 0.22745 0.22782 0.87577 0.90796 0.75149 0.84162 0.93477 0.63600 0.74382 1.22404 0.97452 1.00964 1.09113 0.92341 1.79930 1.80232 1.78715 0.22708 0.22739 0.22793 0.88536 0.91759 0.73243 0.85726 0.95065 0.60446 1.13230 0.85935 0.94400 0.88739 1.21086 1.00514 1.23907 0.39580 0.15024 0.43192 1.13230 0.85935 0.94629 0.88479 1.15169 1.04127 1.25989 0.31289 0.19027 0.45744 1.13254 0.85911 0.97837 0.86498 1.05229 1.30134 1.02121 0.22514 0.42803 0.33843 1.13253 0.85913 0.97735 0.86272 1.12153 1.25766 1.00065 0.24857 0.37967 0.36897 1.15916 0.83083 0.83461 0.73630 0.98962 0.98013 1.13703 0.09036 0.12611 0.44118 1.16000 0.82989 0.90836 0.82998 0.85910 1.09281 0.89889 -0.03087 0.16755 0.26524 1.17424 0.81369 0.76035 0.33362 0.94470 0.85418 0.82975 -0.06523 -0.09065 0.22604 1.17414 0.81375 0.74936 0.42524 0.91595 0.92112 0.86069 -0.00794 -0.00949 0.23606 1.17422 0.81376 0.75501 0.39811 0.84414 0.87469 0.94114 0.10000 -0.02325 -0.24161 1.17420 0.81368 0.76508 0.39034 0.89707 0.90684 0.85349 0.00064 0.11847 0.21729 1.17424 0.81397 0.76724 0.25673 0.83027 0.84209 0.95835 -0.15964 0.17145 -0.28808 1.17447 0.81369 0.79606 0.22876 0.87296 0.84911 0.77874 0.09529 0.07554 0.14164 1.17435 0.81392 0.75330 0.54791 0.82478 0.87315 0.93536 0.16716 0.14187 0.16833 1.17436 0.81390 0.75539 0.54806 0.82297 0.86654 0.93922 0.16155 0.11491 0.18427 1.17431 0.81397 0.75271 0.52704 0.90408 0.79820 0.94537 0.07624 0.19389 0.19435 1.17431 0.81397 0.75270 0.52738 0.90255 0.79614 0.94911 0.06974 0.18674 0.20656 1.17447 0.81373 0.79953 0.19580 0.92684 0.81324 0.76255 0.08882 0.07472 0.16512 1.17437 0.81411 0.75597 0.50763 0.81993 0.86421 0.94320 0.15898 0.08644 0.10010 1.17437 0.81411 0.75586 0.51036 0.82016 0.86707 0.94067 0.15601 0.11028 0.08576 1.17435 0.81397 0.75303 0.60502 0.91617 0.83893 0.85102 0.00451 0.22258 -0.08126 1.17435 0.81397 0.75304 0.60460 0.92187 0.84481 0.83981 0.00534 0.22382 -0.08329 1.17439 0.81412 0.75640 0.52685 0.82473 0.87742 0.92082 0.20421 0.18110 -0.03422 1.17432 0.81400 0.75047 0.52610 0.94205 0.80457 0.89463 0.17460 0.19867 -0.07302 1.17433 0.81424 0.75004 0.56859 0.87483 0.76739 0.97675 0.10244 0.01925 0.16664 1.17433 0.81425 0.75008 0.56720 0.76396 0.87066 0.98470 0.06492 0.02869 0.19630 1.17418 0.81433 0.72670 0.67570 0.92111 0.89304 0.92315 0.19311 0.15454 0.20753 1.17419 0.81433 0.72721 0.67032 0.93061 0.86750 0.93868 0.20554 0.11840 0.23455 0.51880 0.23694 0.51874 0.24083 0.51124 0.21436 0.51122 0.21400 0.51992 0.24164 0.52000 0.24179 0.51993 0.24055 0.51062 0.20976 0.51786 0.25895 0.51737 0.25533 0.51808 0.26097 0.51780 0.25828 0.51207 0.27364 0.51232 0.25686 0.51294 0.26398 0.51253 0.25709 0.51259 0.25793 0.51220 0.27738</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0844 2.2583 -0.8658</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7467</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-189.7304 -161.5200 -173.4738</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.9247 6.0267 -1.7966</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.8223 13.3881 1.4342 8.9247 6.0267 -1.7966</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-88.4101 142.4178 16.8289 -101.7201 -12.8300 -20.4530 -55.8805 41.8183 -0.1243 10.6636</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9849.5549 -7025.6792 -1776.1698 503.1600 98.8160 490.4220 7.7193 20.7554 26.6980 -2400.9212 -1957.3599 -1516.8959 -9.3231 28.9927 164.8833</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.688045"
                                 y3="-4.688613"
                                 z3="1.099611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.443363"
                                 y3="-0.189878"
                                 z3="-1.638097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.196267"
                                 y3="2.62454"
                                 z3="-0.779441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.114746"
                                 y3="-2.795707"
                                 z3="0.297246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.328356"
                                 y3="1.558693"
                                 z3="0.958365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.023325"
                                 y3="-0.948337"
                                 z3="-0.807482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.461924"
                                 y3="-0.750191"
                                 z3="-0.053009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.58063"
                                 y3="-1.677213"
                                 z3="-0.098119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.002526"
                                 y3="0.579907"
                                 z3="-0.020968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.403435"
                                 y3="0.48853"
                                 z3="-0.062793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.890639"
                                 y3="1.744495"
                                 z3="0.203393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.708516"
                                 y3="-0.914988"
                                 z3="-0.09555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.800572"
                                 y3="-1.264739"
                                 z3="-0.114988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.403297"
                                 y3="1.572367"
                                 z3="0.114321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.767559"
                                 y3="1.75865"
                                 z3="1.323235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.873911"
                                 y3="2.856927"
                                 z3="-0.677839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.827469"
                                 y3="-0.541866"
                                 z3="-0.768071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.048463"
                                 y3="-2.538207"
                                 z3="0.452153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.057572"
                                 y3="-1.520325"
                                 z3="-0.246809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.616112"
                                 y3="2.861411"
                                 z3="1.550959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.729454"
                                 y3="3.956886"
                                 z3="-0.448478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.350576"
                                 y3="-3.057325"
                                 z3="0.372032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.112632"
                                 y3="-1.109893"
                                 z3="-0.807265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.603729"
                                 y3="3.962762"
                                 z3="0.662734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.412168"
                                 y3="-2.366157"
                                 z3="-0.246152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.170589"
                                 y3="3.758193"
                                 z3="-0.670302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.42591"
                                 y3="-3.504016"
                                 z3="0.145943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.782862"
                                 y3="4.776542"
                                 z3="-1.736777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.263386"
                                 y3="-4.865886"
                                 z3="0.811299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.77262"
                                 y3="0.913299"
                                 z3="2.020268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.189237"
                                 y3="2.85227"
                                 z3="-1.530214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.633777"
                                 y3="0.422882"
                                 z3="-1.239053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.232815"
                                 y3="-3.092453"
                                 z3="0.9202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.283198"
                                 y3="2.862968"
                                 z3="2.419508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.714821"
                                 y3="4.806916"
                                 z3="-1.139324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.267435"
                                 y3="4.816697"
                                 z3="0.837025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.418447"
                                 y3="-2.787837"
                                 z3="-0.293253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.110924"
                                 y3="4.168346"
                                 z3="0.353847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.18529"
                                 y3="3.348346"
                                 z3="-0.820323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.654583"
                                 y3="-3.580269"
                                 z3="-0.932686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.207824"
                                 y3="-2.885374"
                                 z3="0.622142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.482521"
                                 y3="5.631609"
                                 z3="-1.707229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.761936"
                                 y3="5.160061"
                                 z3="-1.565541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.826982"
                                 y3="4.328248"
                                 z3="-2.744046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.017354"
                                 y3="-4.754379"
                                 z3="1.880934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.459566"
                                 y3="-5.446605"
                                 z3="0.327915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.206125"
                                 y3="-5.436789"
                                 z3="0.727779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">415.1416999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2O4/c1-3-28-20(26)17-18(21(27)29-4-2)24-25(16-11-14(22)10-15(23)12-16)19(17)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,20,21,15,16,25,17,18,11,23,22,13,10,12,9,14,19,2,1,8,7,5,6,3,4/E:(6,7)(8,9)(11,12)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:47ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s8s10;s7;s3s5s10;s11;s11;s13;s13;s4s6s12;s15;s16;s1s18;s2s17;s20s21;s22s23;s3;s4;s26;s27;s15;s16;s17;s18;s20;s21;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 5.551107 0.000000 9.572782 8.186708 0.000000 7.106676 9.152984 5.601958 0.000000 9.395672 9.313547 2.331872 4.409480 0.000000 8.780199 9.533277 4.013025 2.336390 3.144264 0.000000 5.219920 5.257489 4.356889 4.135140 4.551927 4.552576 0.000000 5.359540 6.393136 4.645380 2.798051 4.374613 3.589792 1.395823 0.000000 6.526565 5.728034 3.096852 4.605803 3.607200 4.377398 1.407563 2.332512 0.000000 7.353718 7.058361 2.388452 3.720810 2.427619 3.079443 2.239216 2.317045 1.409549 0.000000 7.072027 5.278274 3.356997 6.055192 4.290037 5.693879 2.544208 3.736793 1.481670 2.628894 0.000000 6.692647 7.352184 3.637837 2.380941 3.139063 2.422045 2.177102 1.361294 2.273310 1.436666 3.730660 0.000000 4.093986 4.092079 5.616289 5.164702 5.952289 5.873452 1.435472 2.416721 2.577698 3.652716 3.159878 3.526528 0.000000 8.790627 8.230829 1.395972 4.429413 1.252330 3.134990 3.692122 3.731892 2.606006 1.485193 3.299633 2.591081 5.076836 0.000000 6.730934 5.106641 4.569784 6.755126 5.112872 6.738106 3.145316 4.397658 2.512302 3.686392 1.422405 4.609164 3.348202 4.346518 0.000000 8.247051 5.575393 3.080636 6.986591 4.692720 6.203206 3.683945 4.796894 2.524997 3.342738 1.419280 4.608181 4.261881 3.608006 2.451350 0.000000 4.628643 2.779162 5.938365 6.443960 6.729569 6.862955 2.480024 3.654174 3.129990 4.411313 3.150000 4.600724 1.415479 5.710474 3.284714 3.921266 0.000000 2.780589 4.627001 6.796213 5.171947 6.778719 6.401639 2.443215 2.820681 3.759300 4.619731 4.443420 4.129130 1.415917 6.068701 4.393254 5.635950 2.466004 0.000000 7.573258 8.716172 4.266784 1.387755 3.317548 1.254673 3.607979 2.486356 3.718357 2.608740 5.142966 1.486360 4.866648 3.181704 6.041408 5.899380 5.988556 5.253211 0.000000 7.639085 5.241545 5.352184 8.149695 6.114323 8.009904 4.500768 5.791177 3.808812 4.938778 2.457783 5.972821 4.523892 5.377736 1.409959 2.828927 4.123696 5.539448 7.390689 0.000000 8.998739 5.692448 4.158842 8.343854 5.771653 7.568656 4.890767 6.099369 3.816940 4.689696 2.454225 5.973219 5.232747 4.804405 2.823590 1.412257 4.641826 6.564994 7.277096 2.446217 0.000000 1.817789 4.079537 8.023524 6.471045 8.139996 7.759736 3.721269 4.192867 4.959168 5.946662 5.397889 5.513860 2.419311 7.389691 5.157940 6.497267 2.810873 1.404066 6.618889 6.079535 7.245718 0.000000 4.077215 1.818668 7.331369 7.503127 8.099821 8.137561 3.745125 4.780319 4.512943 5.791044 4.421561 5.867733 2.418439 7.106418 4.273984 5.122668 1.405644 2.808382 7.203776 4.855106 5.610750 2.400825 0.000000 8.729999 5.531886 5.187550 8.860669 6.407541 8.378441 5.226045 6.521377 4.321737 5.352948 2.840138 6.554609 5.345716 5.575398 2.448173 2.451994 4.731695 6.528037 7.933590 1.414946 1.413925 7.065685 5.492678 0.000000 2.780150 2.781557 8.298365 7.558719 8.761907 8.572214 4.272363 5.042280 5.308007 6.481057 5.431456 6.292166 2.837386 7.879878 5.144994 6.323466 2.472187 2.470695 7.517476 5.812305 6.871591 1.409554 1.408108 6.644677 0.000000 11.023701 9.524918 1.498795 6.625170 2.741395 4.785123 5.822519 6.048051 4.537819 3.765979 4.616481 4.930174 7.088770 2.445854 5.688381 4.143709 7.380838 8.254882 5.296685 6.262918 4.909084 9.490171 8.761412 5.929721 9.756320 0.000000 8.255242 10.562616 6.586869 1.497914 5.243633 2.757280 5.613738 4.264148 6.026387 5.011920 7.471001 3.761066 6.622048 5.464580 8.212231 8.320356 7.888045 6.553172 2.441646 9.595979 9.690558 7.792585 8.918920 10.268188 8.919646 7.414970 0.000000 11.811304 9.609675 2.427283 7.847698 4.232719 5.930984 6.626348 7.013272 5.321103 4.805423 5.143168 6.020080 7.754685 3.719861 6.259208 4.263598 7.791000 9.035413 6.476574 6.604988 4.763670 10.170330 9.113833 5.952752 10.247369 1.524708 8.649387 0.000000 7.958631 11.049234 7.931577 2.422657 6.493930 4.245618 6.325704 4.955540 6.967592 6.132954 8.404205 4.791590 7.113217 6.737716 8.973230 9.394211 8.454099 6.736952 3.710304 10.372354 10.739762 7.838130 9.321208 11.185901 9.090220 8.818395 1.524402 10.082711 0.000000 5.991484 5.298584 5.149639 6.372745 5.250154 6.712290 2.963714 4.090978 2.722320 3.821898 2.183990 4.465157 3.050237 4.637380 1.095673 3.444583 3.317385 3.801049 5.864547 2.174137 3.919183 4.579572 4.190932 3.439894 4.781078 6.306180 7.838848 7.056377 8.443575 0.000000 8.719091 6.072244 2.511205 6.793788 4.498869 5.719496 3.903103 4.812463 2.734285 3.205807 2.173596 4.455553 4.642093 3.326241 3.439371 1.093318 4.365924 6.036865 5.595399 3.922172 2.182337 6.966772 5.622670 3.445575 6.834760 3.584491 8.031903 3.546670 9.212951 4.344264 0.000000 5.719109 2.903185 5.328026 6.764987 6.454900 6.810544 2.738567 4.005564 2.903768 4.205589 2.620275 4.685403 2.192218 5.340885 3.016609 3.055596 1.090908 3.459887 6.095249 3.705523 3.732558 3.901440 2.173213 4.018513 3.453587 6.718515 8.196214 6.967214 8.930055 3.406652 3.458681 0.000000 2.933952 5.718263 6.879780 4.401978 6.514513 5.933728 2.650962 2.515643 3.985678 4.554067 4.901730 3.797964 2.175891 5.969196 4.897100 6.170710 3.449445 1.091576 4.716027 6.144906 7.198132 2.187838 3.899747 7.191784 3.463549 8.297651 5.726257 9.225306 5.776257 4.188984 6.514085 4.356908 0.000000 7.676744 5.518182 6.349383 8.801039 6.895558 8.850130 5.208440 6.471542 4.683065 5.810707 3.447679 6.746531 5.065551 6.270229 2.172209 3.924061 4.686282 5.879435 8.156462 1.095163 3.440366 6.264708 5.184944 2.181165 5.976961 7.211084 10.253679 7.598261 10.921193 2.498489 5.017271 4.445315 6.474491 0.000000 9.953467 6.254498 4.493205 9.120763 6.354910 8.133841 5.799247 6.956804 4.695772 5.434234 3.443920 6.748991 6.158052 5.384499 3.919043 2.173143 5.475881 7.522961 7.975355 3.440194 1.095460 8.173504 6.392839 2.179487 7.715335 5.018669 10.413072 4.537293 11.537200 5.014640 2.510148 4.480421 8.177652 4.347875 0.000000 9.518233 5.993887 6.104962 9.948482 7.357565 9.439025 6.297086 7.606113 5.417210 6.431154 3.935616 7.647352 6.327864 6.573065 3.440592 3.444483 5.611069 7.465161 9.018772 2.181070 2.181096 7.888177 6.208261 1.095485 7.353711 6.696314 11.353388 6.575117 12.266472 4.344082 4.351792 4.900737 8.167083 2.514271 2.513296 0.000000 2.923578 2.925511 9.354896 8.553603 9.847103 9.633030 5.364405 6.104137 6.383419 7.571379 6.425709 7.371584 3.929457 8.964217 6.050832 7.257002 3.461648 3.460453 8.570393 6.570252 7.689217 2.188908 2.187432 7.376120 1.092076 10.805750 9.880140 11.250115 9.963745 5.687077 7.790091 4.354038 4.368613 6.621930 8.491934 7.983315 0.000000 11.190526 9.804988 2.122329 6.964285 2.687566 5.325561 6.092847 6.385705 4.765601 4.078009 4.680833 5.292352 7.339006 2.701336 5.526839 4.320082 7.662200 8.462081 5.720544 5.995007 4.910978 9.693382 9.021517 5.726687 9.982818 1.104838 7.787012 2.201871 9.118925 6.100926 4.021543 7.040414 8.479860 6.845128 5.091674 6.429408 11.025308 0.000000 11.413512 10.290712 2.117022 6.335962 2.664756 4.299753 6.243666 6.226668 5.083407 4.060925 5.420829 4.983545 7.590032 2.683870 6.523679 5.085009 8.019680 8.667778 5.030370 7.219360 5.957582 9.962109 9.419744 6.976228 10.339318 1.104581 6.924336 2.201463 8.375076 7.035276 4.459431 7.431914 8.594717 8.155392 6.086091 7.774701 11.408870 1.790346 0.000000 8.657835 10.675246 6.675811 2.121171 5.634171 2.709470 5.912852 4.573316 6.310861 5.280321 7.771311 4.060029 6.906471 5.719630 8.650847 8.489210 8.077134 6.923475 2.695225 10.026303 9.889342 8.127628 9.109476 10.588946 9.173406 7.491602 1.105237 8.601523 2.201665 8.379799 8.074478 8.321014 6.191333 10.759223 10.533607 11.679010 10.124365 8.004941 6.945398 0.000000 9.089342 11.217048 6.433744 2.120041 4.836856 2.683091 6.095972 4.836254 6.290430 5.130861 7.668265 4.079542 7.231005 5.291003 8.409189 8.464720 8.484731 7.266576 2.691100 9.752037 9.802478 8.563781 9.595126 10.388406 9.673044 7.068078 1.104931 8.375554 2.202311 8.069155 8.165872 8.712021 6.450856 10.410159 10.497480 11.454173 10.666072 7.363691 6.479625 1.790655 0.000000 12.876426 10.656730 3.399663 8.670227 4.870093 6.663160 7.682607 8.026773 6.364646 5.786020 6.155051 6.971552 8.832096 4.578232 7.193529 5.266593 8.877487 10.099535 7.311879 7.448699 5.617280 11.247760 10.195300 6.741232 11.332481 2.163841 9.369305 1.105230 10.823592 7.985812 4.608456 8.047305 10.258997 8.394658 5.292920 7.259423 12.333436 2.554850 2.548290 9.318387 8.996757 0.000000 11.567269 8.974600 2.689882 8.282169 4.668364 6.557519 6.493411 7.092047 5.145565 4.920364 4.672405 6.250596 7.488232 4.013082 5.689636 3.611112 7.362782 8.823467 6.931471 5.844969 3.858142 9.870025 8.625419 5.045568 9.823660 2.179677 9.224542 1.103948 10.603124 6.586812 3.022288 6.470684 9.124222 6.827197 3.520541 5.584334 10.786366 2.547021 3.116137 9.228287 9.021592 1.789650 0.000000 11.769581 9.488687 2.675835 7.751323 4.650770 5.746639 6.621867 6.936323 5.428750 4.894797 5.402210 5.979717 7.720602 3.993075 6.652474 4.486714 7.719799 9.007433 6.363582 7.087027 5.115530 10.120220 9.026779 6.421242 10.171520 2.177945 8.500175 1.103407 9.961718 7.450966 3.570641 6.880172 9.218212 8.132874 4.840685 7.085518 11.163877 3.114985 2.550671 8.316597 8.308789 1.789825 1.793074 0.000000 7.745190 11.078059 8.052478 2.675661 6.417222 4.659783 6.311702 5.019629 6.944874 6.172417 8.314920 4.896749 7.071743 6.764157 8.729020 9.402328 8.462511 6.614149 3.988430 10.105049 10.692900 7.709940 9.306200 11.014141 9.015816 8.926909 2.177273 10.268898 1.103216 8.103443 9.337690 8.987541 5.590105 10.564663 11.549811 12.073251 9.880724 9.097727 8.542783 3.114652 2.548521 11.001351 10.735978 10.261654 0.000000 7.228998 10.524283 8.244122 2.673406 7.034834 4.673476 6.130212 4.762153 6.958926 6.293342 8.405457 4.876583 6.734480 7.101219 8.957076 9.420150 8.048880 6.229976 3.988431 10.364982 10.768211 7.217246 8.799653 11.198743 8.472480 9.263275 2.177289 10.451490 1.103187 8.407628 9.254066 8.604366 5.283112 10.903607 11.578504 12.281983 9.288381 9.621306 8.899230 2.549587 3.114945 11.263622 10.907268 10.265713 1.789461 0.000000 8.933325 12.105331 8.735902 3.396253 7.246789 4.888992 7.395986 6.017618 7.993203 7.084833 9.434848 5.775624 8.198174 7.573668 10.037987 10.379226 9.525569 7.817084 4.572176 11.433510 11.735713 8.888506 10.388341 12.220868 10.143416 9.520805 2.163996 10.782318 1.105288 9.523498 10.144800 9.983398 6.855136 11.992353 12.502762 13.302147 10.997317 9.838105 8.978714 2.551080 2.553602 11.463399 11.376071 10.633430 1.791264 1.791775 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1458664 0.1074994 0.0668008</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= 318 318 319 319 319 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 23871 NPrTT= 120956 LenC2= 18981 LenP2D= 56747.</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= 342 RedAO= T EigKep= 6.19D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 320 320 320 320 320 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.18515295712</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2138.48443500162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.700717955506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.26190912641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.777474124792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.58220764963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320298523219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.70653817606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124330526435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77219532758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065657151519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77610780808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003912480497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77713750286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001029694782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77730750203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169999172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77732053572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013033688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77713249144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000188044281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77713036113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002130312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77713172554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001364417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77714172596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77714245360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000727634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77714249530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77714249695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77714249719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.77714249722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-2139.77714250</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.133638467207e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.106741802077e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.776514343045e+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=      373640 IEndB=      373640 NGot=   402653184 MDV=   402413491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402413491 LenY=   402296086</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">1.60690935e+00 8.88467586e-01 -3.40630477e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020951621 -0.008949745 0.035115059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019496093 -0.004123484 -0.037090361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028609794 -0.011456754 -0.012397819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032498769 -0.002666392 -0.000307861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012544977 0.007103976 0.010190127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019068972 0.004023127 -0.002879852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015323300 0.007913433 0.001257762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000823765 -0.029045289 -0.003002765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003931979 0.006600434 -0.002639782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001171309 0.002754956 -0.004461919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005379743 0.000223844 -0.000118219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019194963 -0.010161866 0.003115034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019372111 -0.004439717 -0.000471025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023855179 0.010105123 0.008384303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001770343 -0.000108349 0.012434082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002835875 0.001775750 -0.012777716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002973540 0.002307961 -0.018646497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001804533 -0.000306365 0.019080425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025279190 -0.007828181 -0.000831473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003196337 0.003885548 0.009780063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002317542 0.003600661 -0.009632823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016627612 0.007150164 -0.026915916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015504033 0.003396161 0.028428701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007612765 0.010553801 0.001012943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016328809 -0.005604477 -0.000753058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014338872 0.020660821 0.001392367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021170497 -0.011815803 -0.000095063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009451374 -0.002589979 -0.003114483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010139076 -0.001938098 -0.000365273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003229178 -0.003828881 0.003804020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003742810 -0.002911653 -0.003449134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002999020 0.000505654 -0.003035864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002906032 0.000056965 0.003250538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001953206 0.001999874 0.005785697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001675424 0.002752362 -0.005471514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004081980 0.005277006 0.000337437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004358335 -0.001447718 -0.000175883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005448176 -0.000887007 0.006564893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007988392 -0.002937771 0.000781790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006265468 0.005296813 -0.003011882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006043236 0.004852345 0.003836917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004701264 0.004761785 0.000632096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004877163 0.002662643 0.003605611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000080947 -0.000243240 -0.006726407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002082039 -0.002646893 0.005445418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001871653 -0.001945254 -0.005851535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006343514 -0.002338294 -0.000011159</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037090361</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010690828</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82244653624</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82245383263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007296390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82245376733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82245385491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82245386079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82245386405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82245386415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82245386425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</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">-2139.82245386</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.131466048376e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.093401298886e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.711099998621e+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=      373640 IEndB=      373640 NGot=   402653184 MDV=   402413491</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402413491 LenY=   402296086</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"/>
                  </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="342">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string" dictRef="x:label" size="342">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="342">-100.720704 -100.719000 -18.808754 -18.805083 -18.761643 -18.761046 -14.111784 -14.051067 -10.037097 -10.034799 -9.993623 -9.992661 -9.991216 -9.980672 -9.961381 -9.958044 -9.955111 -9.946100 -9.944348 -9.944296 -9.942257 -9.940460 -9.927949 -9.926002 -9.924912 -9.924441 -9.923934 -9.899839 -9.893216 -9.199681 -9.197974 -7.025647 -7.023947 -7.011634 -7.011217 -7.009941 -7.009488 -1.010983 -1.007795 -0.995003 -0.932079 -0.929684 -0.849286 -0.815569 -0.806686 -0.801776 -0.766754 -0.755022 -0.712523 -0.709164 -0.695971 -0.694376 -0.693665 -0.691014 -0.634682 -0.627424 -0.585819 -0.575998 -0.573207 -0.565186 -0.554362 -0.543155 -0.518112 -0.505465 -0.502048 -0.487343 -0.472270 -0.463452 -0.459057 -0.454847 -0.438724 -0.436148 -0.427473 -0.423714 -0.418760 -0.413180 -0.409553 -0.402263 -0.400203 -0.396207 -0.390805 -0.383926 -0.373375 -0.369786 -0.367677 -0.359650 -0.356646 -0.354841 -0.353912 -0.348598 -0.342496 -0.328843 -0.328194 -0.323281 -0.321089 -0.319244 -0.304956 -0.303722 -0.300959 -0.288548 -0.281799 -0.274433 -0.267646 -0.261837 -0.257912 -0.253463 -0.246193 -0.241155 -0.237794 -0.233306 -0.226776 -0.223611 -0.097605 -0.082275 -0.071019 -0.063462 -0.054042 -0.049820 -0.046090 -0.020078 -0.005515 0.031814 0.055590 0.060656 0.063709 0.071418 0.075090 0.085206 0.090605 0.096013 0.103264 0.108947 0.111476 0.116284 0.119562 0.126663 0.130127 0.133547 0.137234 0.140853 0.153752 0.155735 0.159237 0.160563 0.164638 0.165065 0.173023 0.174229 0.180204 0.183032 0.188644 0.190864 0.193098 0.198538 0.202939 0.210069 0.215399 0.230013 0.233806 0.237873 0.245892 0.252001 0.256444 0.260287 0.264587 0.268822 0.270965 0.273067 0.275471 0.275971 0.279198 0.285428 0.287380 0.291871 0.294687 0.299804 0.302483 0.305189 0.316018 0.319700 0.322218 0.324794 0.327387 0.331017 0.337387 0.341558 0.348225 0.354352 0.360339 0.360883 0.366696 0.369485 0.373922 0.379066 0.384810 0.388519 0.391155 0.394322 0.401196 0.403189 0.414011 0.417536 0.420481 0.429757 0.439651 0.444454 0.453505 0.457298 0.462621 0.467727 0.472639 0.479994 0.483970 0.487179 0.494055 0.501987 0.509945 0.516103 0.518700 0.536766 0.545841 0.561163 0.569251 0.575698 0.592962 0.596781 0.604199 0.608467 0.614951 0.625399 0.627416 0.638830 0.640318 0.653228 0.663475 0.673473 0.679383 0.686433 0.693948 0.701528 0.712268 0.728958 0.734657 0.745651 0.750702 0.770761 0.780301 0.800485 0.807580 0.821616 0.848293 0.852435 0.860956 0.873051 0.875627 0.880849 0.884801 0.894466 0.904077 0.906327 0.914918 0.926060 0.939369 0.946667 0.954111 0.959335 0.967015 0.976779 0.993479 1.004943 1.016236 1.034254 1.042280 1.045192 1.062185 1.063563 1.068694 1.077050 1.083635 1.085655 1.098586 1.102161 1.107327 1.124839 1.129568 1.151758 1.165829 1.185716 1.219879 1.233404 1.252035 1.257657 1.264001 1.273429 1.302843 1.323111 1.362478 1.411741 1.486914 1.497588 1.515750 1.672833 1.691385 1.745408 1.775213 5.854738 5.864955 5.884091 5.893145 5.897430 5.903767 8.761927 8.844215 22.231756 22.292678 22.429571 22.487150 22.491046 22.493158 22.512699 22.523599 22.541362 22.553519 22.588681 22.612204 22.618847 22.625452 22.630951 22.655071 22.664297 22.678744 22.748490 22.761535 22.763700 31.481030 31.527121 41.503893 41.513023 41.548944 41.564064 217.657190 217.755886</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="342">137.016865 137.016868 29.115528 29.115398 29.116801 29.117011 22.044559 22.046679 15.955555 15.955449 15.956197 15.956261 15.956075 15.953702 15.951112 15.959660 15.959667 15.953880 15.953206 15.953778 15.951353 15.953264 15.954120 15.955932 15.955718 15.955298 15.954459 15.956514 15.956541 21.398157 21.398150 20.478874 20.478856 20.497700 20.497810 20.497689 20.497851 2.400782 2.488766 1.991788 2.799386 2.826776 1.753222 1.969055 2.532171 1.659117 1.932788 2.196833 1.752034 1.600078 1.717675 1.674808 1.718182 2.018301 1.660292 1.709095 1.609509 1.651821 1.756030 1.510652 1.684398 1.706646 1.556201 1.713501 1.494749 1.274157 1.573453 1.447992 1.510574 1.613823 1.203146 1.240919 1.370121 1.441678 1.814751 1.452832 1.604233 2.156586 2.113023 1.454309 1.240581 1.180871 1.547475 1.481163 1.532067 1.567962 1.644803 1.328976 1.486977 1.284875 1.186045 1.468505 1.723892 1.281670 1.357156 1.276335 1.995892 1.685488 2.090707 2.407317 2.420369 1.745414 1.981100 1.922700 1.966305 2.167858 1.357673 1.730709 1.790874 2.029212 1.898586 2.204673 1.786673 2.014911 1.571510 1.643408 1.506846 2.649440 2.159312 2.122346 2.692709 2.199120 2.247656 2.195642 1.913399 1.523334 1.487068 1.231635 1.403923 1.478577 1.253485 1.234771 1.662503 1.524533 1.482410 1.184091 1.393266 1.455918 1.407514 2.050712 1.236666 1.306549 1.485108 1.328970 1.725137 1.212044 1.482137 1.638250 1.559271 1.573984 1.391783 1.355903 1.689274 1.587526 1.339326 1.268140 1.363132 1.648382 1.521149 1.287891 1.589839 1.351824 1.447235 1.451522 1.323387 1.390948 1.326993 1.483290 1.532388 1.545670 1.688612 1.673401 1.326518 1.514046 1.655366 1.792555 1.947737 1.787980 1.631319 1.897613 1.933688 1.615853 1.724557 1.653599 2.106868 1.742554 1.954349 1.930120 2.048155 1.675758 1.793262 1.836142 1.887083 1.770549 2.222240 2.407312 1.972356 1.741351 2.083865 1.742944 1.720495 2.310503 1.866355 2.081450 2.132350 2.129760 2.246289 2.402239 2.105024 2.038676 2.181019 2.076369 2.504166 2.439451 2.085924 2.482661 2.561271 2.358489 2.233329 2.825232 2.095003 2.082767 2.826440 2.350307 2.641627 2.545492 2.329265 2.826447 2.110299 3.013583 1.994021 2.405350 2.238441 2.359947 2.865399 2.525171 2.602342 3.046246 2.719527 2.570023 2.582702 2.787410 2.580894 2.483306 2.333803 2.423465 2.540932 2.653709 2.609175 2.691572 2.661230 2.752208 2.920082 2.837907 2.731354 2.817887 2.836681 2.828578 2.875917 2.756331 2.783412 2.957430 2.861112 2.776902 2.916543 2.951395 2.884115 2.900502 2.840285 2.881199 2.904067 2.916283 2.984145 2.827838 2.858190 2.681108 2.548091 2.636053 3.041037 2.696688 2.721846 2.752560 3.001898 2.764150 2.973032 3.521885 3.042107 2.807408 3.093326 2.969649 2.892331 2.733190 2.651061 2.961872 2.991007 2.864805 2.940449 3.067234 4.134893 3.134950 4.065703 5.075051 5.061087 5.313162 5.422526 16.518528 16.517060 16.540218 16.566951 16.559130 16.520312 34.837911 34.896143 57.409153 57.409598 57.410749 57.404488 57.404865 57.404180 57.407526 57.408807 57.406565 57.403985 57.398018 57.387090 57.383550 57.395973 57.394589 57.397313 57.395905 57.398957 57.385071 57.389106 57.387351 80.085282 80.050791 105.849821 105.849692 105.842129 105.838246 561.881467 561.989929</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.131466048376D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT27668.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T23:30:02.000+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="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">0.014651 0.014540 -0.256062 -0.236175 -0.201440 -0.208773 -0.325334 0.019042 0.219304 -0.078868 0.363784 -0.137098 0.633377 0.173748 -0.400129 -0.381173 -0.380161 -0.379206 0.185188 -0.224938 -0.234660 -0.098316 -0.098308 -0.245817 -0.206381 -0.214502 -0.215087 -0.683400 -0.681322 0.244259 0.240434 0.274405 0.274778 0.238434 0.238215 0.239514 0.279621 0.223189 0.227303 0.220954 0.223925 0.214292 0.230823 0.223087 0.230386 0.229478 0.210417</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="107">-18.76105 -14.11178 -14.05107 -10.03710 -10.03480 -9.99362 -9.99266 -9.99122 -9.98067 -9.96138 -9.95804 -9.95511 -9.94610 -9.94435 -9.94430 -9.94226 -9.94046 -9.92795 -9.92600 -9.92491 -9.92444 -9.92393 -9.89984 -9.89322 -9.19968 -9.19797 -7.02565 -7.02395 -7.01163 -7.01122 -7.00994 -7.00949 -1.01098 -1.00779 -0.99500 -0.93208 -0.92968 -0.84929 -0.81557 -0.80669 -0.80178 -0.76675 -0.75502 -0.71252 -0.70916 -0.69597 -0.69438 -0.69366 -0.69101 -0.63468 -0.62742 -0.58582 -0.57600 -0.57321 -0.56519 -0.55436 -0.54316 -0.51811 -0.50546 -0.50205 -0.48734 -0.47227 -0.46345 -0.45906 -0.45485 -0.43872 -0.43615 -0.42747 -0.42371 -0.41876 -0.41318 -0.40955 -0.40226 -0.40020 -0.39621 -0.39080 -0.38393 -0.37338 -0.36979 -0.36768 -0.35965 -0.35665 -0.35484 -0.35391 -0.34860 -0.34250 -0.32884 -0.32819 -0.32328 -0.32109 -0.31924 -0.30496 -0.30372 -0.30096 -0.28855 -0.28180 -0.27443 -0.26765 -0.26184 -0.25791 -0.25346 -0.24619 -0.24116 -0.23779 -0.23331 -0.22678 -0.22361</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.09760 -0.08228 -0.07102 -0.06346 -0.05404 -0.04982 -0.04609 -0.02008 -0.00552 0.03181 0.05559 0.06066 0.06371 0.07142 0.07509 0.08521 0.09060 0.09601 0.10326 0.10895 0.11148 0.11628 0.11956 0.12666 0.13013 0.13355 0.13723 0.14085 0.15375 0.15573 0.15924 0.16056 0.16464 0.16507 0.17302 0.17423 0.18020 0.18303 0.18864 0.19086 0.19310 0.19854 0.20294 0.21007 0.21540 0.23001 0.23381 0.23787 0.24589 0.25200 0.25644 0.26029 0.26459 0.26882 0.27096 0.27307 0.27547 0.27597 0.27920 0.28543 0.28738 0.29187 0.29469 0.29980 0.30248 0.30519 0.31602 0.31970 0.32222 0.32479 0.32739 0.33102 0.33739 0.34156 0.34822 0.35435 0.36034 0.36088 0.36670 0.36948 0.37392 0.37907 0.38481 0.38852 0.39115 0.39432 0.40120 0.40319 0.41401 0.41754 0.42048 0.42976 0.43965 0.44445 0.45350 0.45730 0.46262 0.46773 0.47264 0.47999 0.48397 0.48718 0.49405 0.50199 0.50995 0.51610 0.51870 0.53677 0.54584 0.56116 0.56925 0.57570 0.59296 0.59678 0.60420 0.60847 0.61495 0.62540 0.62742 0.63883 0.64032 0.65323 0.66348 0.67347 0.67938 0.68643 0.69395 0.70153 0.71227 0.72896 0.73466 0.74565 0.75070 0.77076 0.78030 0.80048 0.80758 0.82162 0.84829 0.85243 0.86096 0.87305 0.87563 0.88085 0.88480 0.89447 0.90408 0.90633 0.91492 0.92606 0.93937 0.94667 0.95411 0.95933 0.96702 0.97678 0.99348 1.00494 1.01624 1.03425 1.04228 1.04519 1.06218 1.06356 1.06869 1.07705 1.08364 1.08565 1.09859 1.10216 1.10733 1.12484 1.12957 1.15176 1.16583 1.18572 1.21988 1.23340 1.25203 1.25766 1.26400 1.27343 1.30284 1.32311 1.36248 1.41174 1.48691 1.49759 1.51575 1.67283 1.69138 1.74541 1.77521 5.85474 5.86495 5.88409 5.89314 5.89743 5.90377 8.76193 8.84422 22.23176 22.29268 22.42957 22.48715 22.49105 22.49316 22.51270 22.52360 22.54136 22.55352 22.58868 22.61220 22.61885 22.62545 22.63095 22.65507 22.66430 22.67874 22.74849 22.76154 22.76370 31.48103 31.52712 41.50389 41.51302 41.54894 41.56406 217.65719 217.75589</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="342">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               delimiter="|"
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                               size="342">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.93668514e-01 1.04848870e+00 -4.60587913e-02</array>
                  </module>
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0648</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.9588 6.0849 -5.2411</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2139.8224539</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.135E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.7E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.0446293,12.3143662,-6.2697368,8.1476112,4.523959,-3.8966048</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H18Cl2N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5936685 1.0484887 -0.0460588</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        <array dataType="xsd:double" id="a1.24" size="3">0.000000114 -0.000005213 0.000003585</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                        id="a18"
                        x3="2.04846333"
                        y3="-2.53820733"
                        z3="0.45215272"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.05757178"
                        y3="-1.52032529"
                        z3="-0.24680902"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.61611249"
                        y3="2.86141141"
                        z3="1.55095929"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.72945392"
                        y3="3.95688612"
                        z3="-0.44847804"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.35057635"
                        y3="-3.05732473"
                        z3="0.3720319"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.11263228"
                        y3="-1.10989304"
                        z3="-0.80726492"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.60372925"
                        y3="3.9627622"
                        z3="0.66273389"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.41216838"
                        y3="-2.36615656"
                        z3="-0.24615164"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.17058923"
                        y3="3.75819314"
                        z3="-0.67030236"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.42590981"
                        y3="-3.50401635"
                        z3="0.14594348"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.78286233"
                        y3="4.77654237"
                        z3="-1.73677711"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.26338619"
                        y3="-4.8658862"
                        z3="0.81129854"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.7726197"
                        y3="0.91329905"
                        z3="2.02026836"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.18923712"
                        y3="2.85227"
                        z3="-1.53021381"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.63377731"
                        y3="0.42288243"
                        z3="-1.2390527"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.23281465"
                        y3="-3.0924525"
                        z3="0.92020021"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.2831984"
                        y3="2.86296803"
                        z3="2.41950769"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.71482122"
                        y3="4.80691555"
                        z3="-1.1393236"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.26743535"
                        y3="4.81669656"
                        z3="0.83702453"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.41844721"
                        y3="-2.78783715"
                        z3="-0.29325293"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.11092439"
                        y3="4.16834637"
                        z3="0.35384681"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.18529023"
                        y3="3.34834559"
                        z3="-0.82032309"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.65458331"
                        y3="-3.5802686"
                        z3="-0.93268623"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.207824"
                        y3="-2.88537389"
                        z3="0.62214171"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.48252079"
                        y3="5.63160905"
                        z3="-1.70722932"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.76193556"
                        y3="5.16006123"
                        z3="-1.56554058"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.82698172"
                        y3="4.32824758"
                        z3="-2.74404634"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.01735353"
                        y3="-4.75437931"
                        z3="1.88093381"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.45956587"
                        y3="-5.4466054"
                        z3="0.32791545"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.20612498"
                        y3="-5.43678894"
                        z3="0.72777902"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">415.1416999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H18Cl2N2O4/c1-3-28-20(26)17-18(21(27)29-4-2)24-25(16-11-14(22)10-15(23)12-16)19(17)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,20,21,15,16,25,17,18,11,23,22,13,10,12,9,14,19,2,1,8,7,5,6,3,4/E:(6,7)(8,9)(11,12)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:47ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s8s10;s7;s3s5s10;s11;s11;s13;s13;s4s6s12;s15;s16;s1s18;s2s17;s20s21;s22s23;s3;s4;s26;s27;s15;s16;s17;s18;s20;s21;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178879</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H18Cl2N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.68805"
                        y3="-4.68861"
                        z3="1.09961"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.44336"
                        y3="-0.18988"
                        z3="-1.6381"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.19627"
                        y3="2.62454"
                        z3="-0.77944"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.11475"
                        y3="-2.79571"
                        z3="0.29725"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.32836"
                        y3="1.55869"
                        z3="0.95837"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.02332"
                        y3="-0.94834"
                        z3="-0.80748"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.46192"
                        y3="-0.75019"
                        z3="-0.05301"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.58063"
                        y3="-1.67721"
                        z3="-0.09812"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00253"
                        y3="0.57991"
                        z3="-0.02097"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40344"
                        y3="0.48853"
                        z3="-0.06279"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.89064"
                        y3="1.7445"
                        z3="0.20339"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.70852"
                        y3="-0.91499"
                        z3="-0.09555"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.80057"
                        y3="-1.26474"
                        z3="-0.11499"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4033"
                        y3="1.57237"
                        z3="0.11432"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.76756"
                        y3="1.75865"
                        z3="1.32324"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.87391"
                        y3="2.85693"
                        z3="-0.67784"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.82747"
                        y3="-0.54187"
                        z3="-0.76807"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.04846"
                        y3="-2.53821"
                        z3="0.45215"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.05757"
                        y3="-1.52033"
                        z3="-0.24681"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.61611"
                        y3="2.86141"
                        z3="1.55096"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.72945"
                        y3="3.95689"
                        z3="-0.44848"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.35058"
                        y3="-3.05733"
                        z3="0.37203"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.11263"
                        y3="-1.10989"
                        z3="-0.80727"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.60373"
                        y3="3.96276"
                        z3="0.66273"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.41217"
                        y3="-2.36616"
                        z3="-0.24615"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.17059"
                        y3="3.75819"
                        z3="-0.6703"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.42591"
                        y3="-3.50402"
                        z3="0.14594"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-2.78286"
                        y3="4.77654"
                        z3="-1.73678"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.26339"
                        y3="-4.86589"
                        z3="0.8113"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.77262"
                        y3="0.9133"
                        z3="2.02027"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.18924"
                        y3="2.85227"
                        z3="-1.53021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.63378"
                        y3="0.42288"
                        z3="-1.23905"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.23281"
                        y3="-3.09245"
                        z3="0.9202"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.2832"
                        y3="2.86297"
                        z3="2.41951"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.71482"
                        y3="4.80692"
                        z3="-1.13932"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.26743"
                        y3="4.8167"
                        z3="0.83703"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.41845"
                        y3="-2.78784"
                        z3="-0.29325"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.11092"
                        y3="4.16835"
                        z3="0.35385"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.18529"
                        y3="3.34835"
                        z3="-0.82032"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.65458"
                        y3="-3.58027"
                        z3="-0.93269"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.20782"
                        y3="-2.88537"
                        z3="0.62214"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.48252"
                        y3="5.63161"
                        z3="-1.70723"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.76194"
                        y3="5.16006"
                        z3="-1.56554"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.82698"
                        y3="4.32825"
                        z3="-2.74405"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.01735"
                        y3="-4.75438"
                        z3="1.88093"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.45957"
                        y3="-5.4466"
                        z3="0.32792"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.20613"
                        y3="-5.43679"
                        z3="0.72778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
               </bondArray>
               <formula concise="C 21 H 18 Cl 2 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">415.1416999999997</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/C21H18Cl2N2O4/c1-3-28-20(26)17-18(21(27)29-4-2)24-25(16-11-14(22)10-15(23)12-16)19(17)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,20,21,15,16,25,17,18,11,23,22,13,10,12,9,14,19,2,1,8,7,5,6,3,4/E:(6,7)(8,9)(11,12)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:47ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s8s10;s7;s3s5s10;s11;s11;s13;s13;s4s6s12;s15;s16;s1s18;s2s17;s20s21;s22s23;s3;s4;s26;s27;s15;s16;s17;s18;s20;s21;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/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-13307.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=000178879-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178879</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000188 0.000044 0.112306 0.025169</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.263753e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2951.6245072081</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">792</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">112</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.688045"
                                 y3="-4.688613"
                                 z3="1.099611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.443363"
                                 y3="-0.189878"
                                 z3="-1.638097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.196267"
                                 y3="2.62454"
                                 z3="-0.779441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.114746"
                                 y3="-2.795707"
                                 z3="0.297246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.328356"
                                 y3="1.558693"
                                 z3="0.958365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.023325"
                                 y3="-0.948337"
                                 z3="-0.807482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.461924"
                                 y3="-0.750191"
                                 z3="-0.053009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.58063"
                                 y3="-1.677213"
                                 z3="-0.098119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.002526"
                                 y3="0.579907"
                                 z3="-0.020968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.403435"
                                 y3="0.48853"
                                 z3="-0.062793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.890639"
                                 y3="1.744495"
                                 z3="0.203393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.708516"
                                 y3="-0.914988"
                                 z3="-0.09555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.800572"
                                 y3="-1.264739"
                                 z3="-0.114988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.403297"
                                 y3="1.572367"
                                 z3="0.114321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.767559"
                                 y3="1.75865"
                                 z3="1.323235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.873911"
                                 y3="2.856927"
                                 z3="-0.677839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.827469"
                                 y3="-0.541866"
                                 z3="-0.768071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.048463"
                                 y3="-2.538207"
                                 z3="0.452153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.057572"
                                 y3="-1.520325"
                                 z3="-0.246809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.616112"
                                 y3="2.861411"
                                 z3="1.550959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.729454"
                                 y3="3.956886"
                                 z3="-0.448478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.350576"
                                 y3="-3.057325"
                                 z3="0.372032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.112632"
                                 y3="-1.109893"
                                 z3="-0.807265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.603729"
                                 y3="3.962762"
                                 z3="0.662734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.412168"
                                 y3="-2.366157"
                                 z3="-0.246152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.170589"
                                 y3="3.758193"
                                 z3="-0.670302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.42591"
                                 y3="-3.504016"
                                 z3="0.145943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-2.782862"
                                 y3="4.776542"
                                 z3="-1.736777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.263386"
                                 y3="-4.865886"
                                 z3="0.811299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.77262"
                                 y3="0.913299"
                                 z3="2.020268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.189237"
                                 y3="2.85227"
                                 z3="-1.530214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.633777"
                                 y3="0.422882"
                                 z3="-1.239053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.232815"
                                 y3="-3.092453"
                                 z3="0.9202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.283198"
                                 y3="2.862968"
                                 z3="2.419508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.714821"
                                 y3="4.806916"
                                 z3="-1.139324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.267435"
                                 y3="4.816697"
                                 z3="0.837025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.418447"
                                 y3="-2.787837"
                                 z3="-0.293253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.110924"
                                 y3="4.168346"
                                 z3="0.353847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.18529"
                                 y3="3.348346"
                                 z3="-0.820323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.654583"
                                 y3="-3.580269"
                                 z3="-0.932686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.207824"
                                 y3="-2.885374"
                                 z3="0.622142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.482521"
                                 y3="5.631609"
                                 z3="-1.707229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.761936"
                                 y3="5.160061"
                                 z3="-1.565541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.826982"
                                 y3="4.328248"
                                 z3="-2.744046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.017354"
                                 y3="-4.754379"
                                 z3="1.880934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.459566"
                                 y3="-5.446605"
                                 z3="0.327915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.206125"
                                 y3="-5.436789"
                                 z3="0.727779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">415.1416999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2O4/c1-3-28-20(26)17-18(21(27)29-4-2)24-25(16-11-14(22)10-15(23)12-16)19(17)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,20,21,15,16,25,17,18,11,23,22,13,10,12,9,14,19,2,1,8,7,5,6,3,4/E:(6,7)(8,9)(11,12)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:47ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s8s10;s7;s3s5s10;s11;s11;s13;s13;s4s6s12;s15;s16;s1s18;s2s17;s20s21;s22s23;s3;s4;s26;s27;s15;s16;s17;s18;s20;s21;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 5.551108 0.000000 9.572783 8.186708 0.000000 7.106676 9.152985 5.601958 0.000000 9.395673 9.313548 2.331872 4.409479 0.000000 8.780199 9.533277 4.013026 2.336389 3.144264 0.000000 5.219919 5.257489 4.356890 4.135140 4.551928 4.552576 0.000000 5.359540 6.393136 4.645381 2.798050 4.374614 3.589792 1.395824 0.000000 6.526565 5.728035 3.096853 4.605802 3.607200 4.377398 1.407563 2.332512 0.000000 7.353718 7.058361 2.388453 3.720810 2.427619 3.079443 2.239216 2.317045 1.409548 0.000000 7.072027 5.278274 3.356997 6.055192 4.290038 5.693879 2.544208 3.736794 1.481671 2.628893 0.000000 6.692647 7.352184 3.637838 2.380940 3.139063 2.422045 2.177103 1.361294 2.273310 1.436666 3.730660 0.000000 4.093986 4.092079 5.616290 5.164702 5.952290 5.873452 1.435472 2.416721 2.577698 3.652716 3.159879 3.526528 0.000000 8.790627 8.230829 1.395973 4.429412 1.252330 3.134990 3.692122 3.731892 2.606005 1.485192 3.299633 2.591081 5.076836 0.000000 6.730934 5.106641 4.569784 6.755126 5.112872 6.738106 3.145316 4.397658 2.512301 3.686391 1.422405 4.609164 3.348202 4.346517 0.000000 8.247051 5.575393 3.080636 6.986590 4.692720 6.203206 3.683944 4.796894 2.524997 3.342737 1.419280 4.608181 4.261881 3.608006 2.451350 0.000000 4.628643 2.779162 5.938365 6.443960 6.729570 6.862955 2.480023 3.654174 3.129990 4.411313 3.150000 4.600724 1.415479 5.710474 3.284714 3.921266 0.000000 2.780589 4.627001 6.796213 5.171946 6.778718 6.401639 2.443214 2.820681 3.759300 4.619730 4.443419 4.129129 1.415917 6.068700 4.393253 5.635949 2.466004 0.000000 7.573259 8.716173 4.266784 1.387755 3.317547 1.254673 3.607980 2.486356 3.718357 2.608741 5.142966 1.486359 4.866648 3.181703 6.041407 5.899380 5.988556 5.253211 0.000000 7.639085 5.241545 5.352183 8.149694 6.114323 8.009903 4.500768 5.791177 3.808812 4.938777 2.457782 5.972821 4.523892 5.377735 1.409958 2.828926 4.123696 5.539447 7.390688 0.000000 8.998739 5.692448 4.158842 8.343853 5.771653 7.568657 4.890767 6.099370 3.816940 4.689695 2.454225 5.973220 5.232747 4.804405 2.823590 1.412257 4.641826 6.564993 7.277096 2.446217 0.000000 1.817789 4.079538 8.023525 6.471045 8.139996 7.759736 3.721268 4.192867 4.959168 5.946661 5.397889 5.513860 2.419311 7.389690 5.157940 6.497267 2.810873 1.404066 6.618889 6.079535 7.245718 0.000000 4.077216 1.818668 7.331369 7.503126 8.099821 8.137561 3.745124 4.780319 4.512943 5.791044 4.421561 5.867733 2.418439 7.106418 4.273984 5.122668 1.405644 2.808382 7.203776 4.855105 5.610750 2.400825 0.000000 8.730000 5.531886 5.187549 8.860668 6.407541 8.378441 5.226045 6.521377 4.321737 5.352947 2.840137 6.554609 5.345716 5.575397 2.448173 2.451995 4.731695 6.528037 7.933589 1.414946 1.413925 7.065685 5.492678 0.000000 2.780150 2.781558 8.298365 7.558719 8.761907 8.572214 4.272362 5.042280 5.308007 6.481057 5.431456 6.292165 2.837386 7.879878 5.144994 6.323466 2.472187 2.470695 7.517476 5.812305 6.871591 1.409554 1.408108 6.644678 0.000000 11.023701 9.524918 1.498794 6.625170 2.741395 4.785123 5.822519 6.048051 4.537818 3.765979 4.616481 4.930174 7.088770 2.445855 5.688380 4.143708 7.380838 8.254881 5.296685 6.262917 4.909084 9.490171 8.761411 5.929720 9.756319 0.000000 8.255242 10.562616 6.586869 1.497914 5.243632 2.757279 5.613738 4.264147 6.026386 5.011921 7.471001 3.761066 6.622048 5.464579 8.212230 8.320355 7.888045 6.553172 2.441646 9.595979 9.690557 7.792585 8.918920 10.268187 8.919646 7.414969 0.000000 11.811304 9.609674 2.427282 7.847697 4.232719 5.930985 6.626348 7.013272 5.321103 4.805423 5.143168 6.020080 7.754685 3.719862 6.259207 4.263597 7.790999 9.035412 6.476573 6.604987 4.763669 10.170330 9.113833 5.952752 10.247369 1.524708 8.649386 0.000000 7.958631 11.049234 7.931577 2.422657 6.493930 4.245618 6.325704 4.955539 6.967592 6.132954 8.404205 4.791590 7.113217 6.737716 8.973230 9.394211 8.454099 6.736951 3.710304 10.372353 10.739761 7.838129 9.321208 11.185900 9.090219 8.818395 1.524402 10.082711 0.000000 5.991484 5.298584 5.149639 6.372745 5.250155 6.712290 2.963714 4.090978 2.722320 3.821897 2.183990 4.465157 3.050238 4.637379 1.095673 3.444583 3.317385 3.801048 5.864548 2.174137 3.919183 4.579572 4.190931 3.439893 4.781078 6.306180 7.838848 7.056377 8.443575 0.000000 8.719091 6.072244 2.511205 6.793788 4.498870 5.719496 3.903104 4.812464 2.734286 3.205806 2.173597 4.455554 4.642093 3.326241 3.439371 1.093318 4.365924 6.036865 5.595398 3.922172 2.182338 6.966772 5.622670 3.445575 6.834760 3.584491 8.031902 3.546669 9.212951 4.344264 0.000000 5.719109 2.903185 5.328026 6.764987 6.454901 6.810543 2.738566 4.005564 2.903768 4.205589 2.620275 4.685403 2.192217 5.340885 3.016609 3.055596 1.090908 3.459887 6.095249 3.705523 3.732559 3.901440 2.173212 4.018513 3.453587 6.718515 8.196214 6.967213 8.930054 3.406651 3.458681 0.000000 2.933951 5.718264 6.879781 4.401979 6.514514 5.933728 2.650962 2.515643 3.985679 4.554067 4.901731 3.797964 2.175891 5.969196 4.897100 6.170710 3.449446 1.091576 4.716028 6.144906 7.198132 2.187838 3.899747 7.191784 3.463549 8.297651 5.726258 9.225306 5.776257 4.188984 6.514086 4.356908 0.000000 7.676744 5.518183 6.349383 8.801039 6.895558 8.850129 5.208440 6.471542 4.683065 5.810706 3.447678 6.746531 5.065552 6.270228 2.172210 3.924062 4.686282 5.879434 8.156462 1.095164 3.440366 6.264708 5.184944 2.181165 5.976961 7.211083 10.253679 7.598260 10.921193 2.498489 5.017271 4.445316 6.474491 0.000000 9.953467 6.254498 4.493205 9.120764 6.354910 8.133841 5.799247 6.956805 4.695773 5.434234 3.443920 6.748991 6.158053 5.384499 3.919044 2.173144 5.475882 7.522961 7.975356 3.440194 1.095460 8.173505 6.392839 2.179488 7.715336 5.018668 10.413073 4.537293 11.537200 5.014640 2.510148 4.480422 8.177652 4.347876 0.000000 9.518234 5.993887 6.104961 9.948482 7.357566 9.439025 6.297086 7.606114 5.417211 6.431153 3.935616 7.647352 6.327865 6.573065 3.440593 3.444484 5.611069 7.465161 9.018773 2.181070 2.181096 7.888178 6.208262 1.095485 7.353712 6.696314 11.353388 6.575117 12.266472 4.344082 4.351792 4.900738 8.167083 2.514271 2.513297 0.000000 2.923578 2.925511 9.354896 8.553604 9.847103 9.633029 5.364405 6.104137 6.383419 7.571378 6.425709 7.371584 3.929456 8.964216 6.050831 7.257002 3.461648 3.460453 8.570393 6.570251 7.689217 2.188908 2.187432 7.376119 1.092076 10.805749 9.880140 11.250114 9.963745 5.687077 7.790091 4.354037 4.368612 6.621930 8.491935 7.983315 0.000000 11.190526 9.804988 2.122328 6.964284 2.687565 5.325562 6.092847 6.385704 4.765601 4.078009 4.680833 5.292352 7.339006 2.701336 5.526839 4.320082 7.662200 8.462080 5.720543 5.995006 4.910977 9.693381 9.021516 5.726686 9.982817 1.104838 7.787012 2.201871 9.118924 6.100925 4.021543 7.040413 8.479860 6.845127 5.091674 6.429408 11.025307 0.000000 11.413512 10.290711 2.117021 6.335962 2.664756 4.299754 6.243667 6.226668 5.083407 4.060926 5.420829 4.983545 7.590033 2.683870 6.523679 5.085008 8.019680 8.667778 5.030370 7.219360 5.957582 9.962109 9.419744 6.976227 10.339318 1.104581 6.924336 2.201462 8.375076 7.035276 4.459431 7.431914 8.594718 8.155391 6.086091 7.774700 11.408870 1.790346 0.000000 8.657835 10.675246 6.675811 2.121171 5.634171 2.709470 5.912852 4.573316 6.310860 5.280322 7.771311 4.060028 6.906471 5.719630 8.650846 8.489210 8.077134 6.923474 2.695226 10.026302 9.889342 8.127628 9.109476 10.588946 9.173406 7.491603 1.105236 8.601523 2.201665 8.379799 8.074478 8.321014 6.191333 10.759223 10.533607 11.679010 10.124364 8.004941 6.945399 0.000000 9.089342 11.217048 6.433744 2.120041 4.836856 2.683091 6.095972 4.836254 6.290430 5.130862 7.668265 4.079542 7.231005 5.291003 8.409189 8.464719 8.484731 7.266576 2.691100 9.752036 9.802478 8.563780 9.595126 10.388406 9.673043 7.068078 1.104931 8.375553 2.202310 8.069156 8.165872 8.712021 6.450857 10.410159 10.497481 11.454173 10.666072 7.363690 6.479625 1.790655 0.000000 12.876426 10.656730 3.399662 8.670227 4.870093 6.663160 7.682608 8.026773 6.364646 5.786020 6.155052 6.971552 8.832096 4.578233 7.193529 5.266593 8.877488 10.099535 7.311879 7.448699 5.617280 11.247760 10.195300 6.741232 11.332481 2.163841 9.369305 1.105231 10.823592 7.985812 4.608456 8.047306 10.258998 8.394658 5.292920 7.259423 12.333435 2.554850 2.548289 9.318387 8.996757 0.000000 11.567269 8.974600 2.689882 8.282168 4.668364 6.557519 6.493411 7.092047 5.145565 4.920363 4.672405 6.250596 7.488232 4.013082 5.689636 3.611112 7.362783 8.823466 6.931471 5.844969 3.858143 9.870025 8.625419 5.045569 9.823660 2.179677 9.224541 1.103947 10.603124 6.586813 3.022288 6.470684 9.124222 6.827198 3.520541 5.584335 10.786366 2.547021 3.116136 9.228287 9.021592 1.789650 0.000000 11.769582 9.488688 2.675835 7.751322 4.650770 5.746640 6.621867 6.936324 5.428750 4.894797 5.402211 5.979717 7.720603 3.993075 6.652474 4.486714 7.719799 9.007433 6.363582 7.087027 5.115530 10.120220 9.026779 6.421242 10.171520 2.177945 8.500175 1.103406 9.961718 7.450967 3.570641 6.880173 9.218213 8.132874 4.840685 7.085518 11.163877 3.114985 2.550670 8.316597 8.308789 1.789824 1.793073 0.000000 7.745190 11.078060 8.052478 2.675662 6.417221 4.659782 6.311703 5.019629 6.944874 6.172418 8.314920 4.896748 7.071743 6.764157 8.729020 9.402328 8.462511 6.614149 3.988430 10.105049 10.692900 7.709940 9.306200 11.014141 9.015816 8.926909 2.177273 10.268898 1.103216 8.103443 9.337690 8.987541 5.590106 10.564663 11.549812 12.073251 9.880725 9.097727 8.542783 3.114651 2.548520 11.001350 10.735978 10.261654 0.000000 7.228998 10.524283 8.244122 2.673406 7.034834 4.673475 6.130211 4.762152 6.958926 6.293342 8.405457 4.876582 6.734480 7.101218 8.957075 9.420149 8.048879 6.229976 3.988431 10.364981 10.768211 7.217246 8.799653 11.198743 8.472480 9.263274 2.177289 10.451489 1.103187 8.407628 9.254066 8.604365 5.283112 10.903606 11.578504 12.281983 9.288380 9.621305 8.899230 2.549586 3.114945 11.263621 10.907268 10.265713 1.789461 0.000000 8.933324 12.105331 8.735902 3.396254 7.246789 4.888992 7.395986 6.017618 7.993203 7.084833 9.434848 5.775623 8.198174 7.573668 10.037987 10.379226 9.525569 7.817083 4.572176 11.433510 11.735713 8.888506 10.388341 12.220868 10.143416 9.520805 2.163996 10.782317 1.105288 9.523499 10.144800 9.983398 6.855136 11.992352 12.502762 13.302148 10.997317 9.838105 8.978715 2.551080 2.553601 11.463399 11.376071 10.633430 1.791264 1.791775 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H18Cl2N2O4</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="-4.650465"
                                 y3="3.284528"
                                 z3="0.702327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.830962"
                                 y3="-1.826923"
                                 z3="-1.455284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.288915"
                                 y3="-1.945113"
                                 z3="-0.418067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.415369"
                                 y3="3.572641"
                                 z3="-0.001831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.989479"
                                 y3="-0.37876"
                                 z3="1.160975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.885387"
                                 y3="1.994031"
                                 z3="-0.899468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.317861"
                                 y3="0.469861"
                                 z3="-0.041817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.376526"
                                 y3="1.668245"
                                 z3="-0.215099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.539879"
                                 y3="-0.631718"
                                 z3="0.137177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.844366"
                                 y3="-0.103604"
                                 z3="0.058201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.063947"
                                 y3="-1.983505"
                                 z3="0.513352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.687955"
                                 y3="1.310043"
                                 z3="-0.144647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.749177"
                                 y3="0.521065"
                                 z3="-0.138219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.13331"
                                 y3="-0.784648"
                                 z3="0.342097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.7845"
                                 y3="-2.144448"
                                 z3="1.643604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.45057"
                                 y3="-3.128049"
                                 z3="-0.231562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.480097"
                                 y3="-0.562071"
                                 z3="-0.682417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.400035"
                                 y3="1.706817"
                                 z3="0.280346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.777213"
                                 y3="2.290794"
                                 z3="-0.391447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.242655"
                                 y3="-3.425094"
                                 z3="2.015119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.015133"
                                 y3="-4.408089"
                                 z3="0.141383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.79782"
                                 y3="1.771812"
                                 z3="0.164701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.878158"
                                 y3="-0.440876"
                                 z3="-0.763481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.863538"
                                 y3="-4.561413"
                                 z3="1.262045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.572384"
                                 y3="0.711562"
                                 z3="-0.347903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.570806"
                                 y3="-2.68911"
                                 z3="-0.195339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.43597"
                                 y3="4.638218"
                                 z3="-0.260024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.547718"
                                 y3="-3.895442"
                                 z3="-1.127523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.836022"
                                 y3="5.945792"
                                 z3="0.244074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.071578"
                                 y3="-1.269056"
                                 z3="2.236708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.114621"
                                 y3="-3.005832"
                                 z3="-1.091471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.980633"
                                 y3="-1.463335"
                                 z3="-1.040661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.81216"
                                 y3="2.542454"
                                 z3="0.664602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.891333"
                                 y3="-3.536907"
                                 z3="2.89039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.282386"
                                 y3="-5.284115"
                                 z3="-0.445211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.224551"
                                 y3="-5.55544"
                                 z3="1.547823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.659405"
                                 y3="0.782817"
                                 z3="-0.424965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.624803"
                                 y3="-2.973978"
                                 z3="0.870776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.405254"
                                 y3="-1.998451"
                                 z3="-0.411637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.649393"
                                 y3="4.656295"
                                 z3="-1.344307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.364618"
                                 y3="4.360588"
                                 z3="0.270454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.482222"
                                 y3="-4.473993"
                                 z3="-1.011257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.698587"
                                 y3="-4.560824"
                                 z3="-0.893129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.466532"
                                 y3="-3.577655"
                                 z3="-2.181053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.617527"
                                 y3="5.887973"
                                 z3="1.32389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.898806"
                                 y3="6.179935"
                                 z3="-0.288676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.549762"
                                 y3="6.772889"
                                 z3="0.076297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 18 Cl 2 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">415.1416999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H18Cl2N2O4/c1-3-28-20(26)17-18(21(27)29-4-2)24-25(16-11-14(22)10-15(23)12-16)19(17)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,26,27,24,20,21,15,16,25,17,18,11,23,22,13,10,12,9,14,19,2,1,8,7,5,6,3,4/E:(6,7)(8,9)(11,12)(14,15)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,26.1,27.1/rA:47ClClOOO1O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s8s10;s7;s3s5s10;s11;s11;s13;s13;s4s6s12;s15;s16;s1s18;s2s17;s20s21;s22s23;s3;s4;s26;s27;s15;s16;s17;s18;s20;s21;s24;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1458664 0.1074994 0.0668008</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= 23871 NPrTT= 120956 LenC2= 18981 LenP2D= 56747.</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= 342 RedAO= T EigKep= 6.19D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 318 319 320 320 320 MxSgAt= 47 MxSgA2= 47.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.27680811191</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2138.71917520100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.557632910914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.35619160329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.637016402288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.62759040660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.271398803312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.78018402826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152593621668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.81789465038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037710622113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82074177911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002847128730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82220514302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001463363913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82238914617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184003155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82240451044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015364260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82241915049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014640054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82242491353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005763043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82242101025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003903286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82242658657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005576325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82242685099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000264423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82242686357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82242686507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82242686505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2139.82242686511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</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">-2139.82242687</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.131466166243e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.093401315129e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.711100050977e+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=      374200 IEndB=      374200 NGot=   939524096 MDV=   939283843</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939283843 LenY=   939166438</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523280 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= 670000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 2.58D-14 1.00D-09 XBig12= 6.74D+02 8.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 2.85D+02 3.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 1.12D+00 1.56D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 1.71D-03 4.88D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 3.84D-07 3.81D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 5.27D-11 5.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 1.03D-14 1.29D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 700 with 144 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 289.03 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">345.817 6.350 351.783 -14.224 20.357 169.486</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">604.384 14.541 624.647 -38.312 73.515 323.049</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">PT9433.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-13T00:09:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="112">-100.72070 -100.71900 -18.80877 -18.80508 -18.76165 -18.76105 -14.11177 -14.05107 -10.03711 -10.03480 -9.99362 -9.99265 -9.99121 -9.98067 -9.96138 -9.95805 -9.95511 -9.94610 -9.94434 -9.94430 -9.94226 -9.94045 -9.92795 -9.92600 -9.92491 -9.92444 -9.92394 -9.89984 -9.89322 -9.19968 -9.19797 -7.02564 -7.02395 -7.01163 -7.01121 -7.00994 -7.00949 -1.01099 -1.00780 -0.99500 -0.93208 -0.92969 -0.84928 -0.81556 -0.80668 -0.80177 -0.76675 -0.75502 -0.71252 -0.70917 -0.69597 -0.69438 -0.69366 -0.69101 -0.63468 -0.62742 -0.58582 -0.57600 -0.57321 -0.56519 -0.55436 -0.54315 -0.51811 -0.50546 -0.50204 -0.48734 -0.47227 -0.46345 -0.45906 -0.45485 -0.43873 -0.43615 -0.42747 -0.42371 -0.41876 -0.41318 -0.40955 -0.40227 -0.40020 -0.39621 -0.39081 -0.38392 -0.37337 -0.36979 -0.36768 -0.35965 -0.35664 -0.35484 -0.35391 -0.34860 -0.34250 -0.32884 -0.32819 -0.32328 -0.32109 -0.31924 -0.30496 -0.30372 -0.30096 -0.28854 -0.28180 -0.27443 -0.26764 -0.26184 -0.25792 -0.25346 -0.24619 -0.24116 -0.23779 -0.23330 -0.22677 -0.22362</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="230">-0.09760 -0.08228 -0.07102 -0.06346 -0.05404 -0.04981 -0.04609 -0.02008 -0.00551 0.03181 0.05559 0.06065 0.06371 0.07142 0.07509 0.08520 0.09060 0.09601 0.10326 0.10895 0.11148 0.11628 0.11957 0.12666 0.13013 0.13356 0.13724 0.14086 0.15375 0.15574 0.15924 0.16056 0.16463 0.16506 0.17302 0.17423 0.18020 0.18304 0.18864 0.19087 0.19310 0.19854 0.20294 0.21007 0.21533 0.23000 0.23379 0.23788 0.24589 0.25203 0.25642 0.26029 0.26457 0.26881 0.27095 0.27306 0.27547 0.27597 0.27919 0.28542 0.28734 0.29187 0.29467 0.29979 0.30248 0.30520 0.31603 0.31969 0.32223 0.32480 0.32742 0.33102 0.33738 0.34155 0.34822 0.35436 0.36033 0.36088 0.36668 0.36946 0.37389 0.37908 0.38479 0.38852 0.39117 0.39432 0.40121 0.40321 0.41399 0.41755 0.42047 0.42974 0.43961 0.44446 0.45351 0.45731 0.46261 0.46772 0.47263 0.47999 0.48397 0.48719 0.49404 0.50199 0.50995 0.51611 0.51868 0.53676 0.54588 0.56116 0.56925 0.57568 0.59296 0.59679 0.60421 0.60846 0.61497 0.62540 0.62741 0.63882 0.64032 0.65324 0.66348 0.67347 0.67937 0.68644 0.69396 0.70153 0.71225 0.72897 0.73468 0.74564 0.75070 0.77078 0.78029 0.80048 0.80759 0.82161 0.84826 0.85243 0.86096 0.87305 0.87562 0.88085 0.88480 0.89446 0.90408 0.90633 0.91488 0.92605 0.93938 0.94666 0.95410 0.95934 0.96701 0.97677 0.99347 1.00493 1.01621 1.03426 1.04230 1.04519 1.06221 1.06352 1.06868 1.07704 1.08364 1.08565 1.09857 1.10215 1.10734 1.12481 1.12951 1.15176 1.16585 1.18572 1.21983 1.23341 1.25202 1.25765 1.26399 1.27341 1.30286 1.32313 1.36248 1.41174 1.48691 1.49761 1.51577 1.67283 1.69138 1.74539 1.77520 5.85478 5.86498 5.88412 5.89317 5.89745 5.90380 8.76194 8.84423 22.23176 22.29268 22.42957 22.48715 22.49104 22.49316 22.51270 22.52360 22.54137 22.55351 22.58868 22.61220 22.61885 22.62546 22.63095 22.65508 22.66430 22.67874 22.74850 22.76153 22.76370 31.48104 31.52712 41.50388 41.51302 41.54894 41.56406 217.65719 217.75589</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="47">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">Cl Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.036163 -0.040357 -0.272282 -0.248239 -0.220645 -0.234394 -0.341360 -0.020414 0.262821 -0.055400 0.290588 -0.078381 0.478742 0.164896 -0.359980 -0.364686 -0.306413 -0.366648 0.196959 -0.227259 -0.238381 -0.057713 -0.068820 -0.234083 -0.256715 -0.214484 -0.217467 -0.680033 -0.671175 0.255667 0.272905 0.302588 0.313294 0.235019 0.233470 0.235346 0.286169 0.229730 0.240273 0.229186 0.233973 0.215933 0.225028 0.233033 0.232405 0.233374 0.210090</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Cl Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.036163 -0.040357 -0.272282 -0.248239 -0.220645 -0.234394 -0.341360 -0.020414 0.262821 -0.055400 0.290588 -0.078381 0.478742 0.164896 -0.104313 -0.091781 -0.003826 -0.053353 0.196959 0.007760 -0.004911 -0.057713 -0.068820 0.001263 0.029454 0.255519 0.245692 -0.006038 0.004695</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.28267973e-01 -1.18068282e+00 8.83722773e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.45816693e+02 6.35049166e+00 3.51782825e+02 -1.42239905e+01 2.03570028e+01 1.69485770e+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">-4.2784 -0.0019 -0.0003 0.0005 0.9883 2.6720 15.3786 17.0251 23.4066</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="135">15.3161 16.9945 23.4012 33.6117 40.0182 47.1151 50.7382 58.2717 68.0533 77.4265 97.6308 103.3592 111.8358 117.3441 150.1716 153.0811 169.3947 181.7964 196.0199 206.0958 207.6046 241.2016 243.5697 250.0460 253.9483 256.4663 267.4138 309.8107 353.4681 372.6486 374.9041 382.1276 399.3258 405.8775 411.9456 439.1281 480.9842 498.9656 514.5831 547.4250 563.7206 613.4729 622.7942 642.3188 663.1395 679.7402 697.4315 703.1424 734.0319 757.3915 758.5616 770.3761 778.1794 784.0447 800.3763 801.0737 818.8996 829.4194 855.6115 858.6339 861.6350 875.2117 888.9675 931.7307 965.0243 980.4604 981.7399 989.6988 1001.9041 1008.7335 1020.8234 1027.4231 1034.8613 1078.1291 1084.7793 1095.2437 1104.9355 1112.2748 1113.6108 1128.5478 1135.3263 1135.6053 1147.2896 1175.9336 1195.3483 1211.3048 1249.4264 1250.8252 1255.5881 1294.3471 1318.8003 1337.2422 1351.1607 1356.8338 1372.4877 1379.0059 1398.6542 1399.9207 1404.6699 1422.1431 1433.4595 1445.8545 1463.0809 1465.1499 1465.5756 1472.4966 1474.0556 1477.6507 1486.4875 1487.4246 1538.6020 1573.1407 1583.3874 1597.7431 1613.8660 1617.5135 1637.3210 2994.0231 2997.4756 3010.5006 3014.2482 3070.1036 3072.4168 3090.6861 3093.9401 3105.9559 3109.9707 3130.4569 3137.7296 3150.5083 3165.1054 3178.0952 3189.0405 3194.4071 3196.1056</array>
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      </module>
   </module>
</module>
