<?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">000269033</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Feb-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.4701"
                        y3="1.9757"
                        z3="0.70624"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.10451"
                        y3="1.39102"
                        z3="-0.02542"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.58964"
                        y3="-2.33244"
                        z3="-0.35105"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.00077"
                        y3="-0.63119"
                        z3="-0.35043"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.42243"
                        y3="-0.47772"
                        z3="-0.33259"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.51351"
                        y3="-1.82636"
                        z3="-0.28521"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.35655"
                        y3="-0.17351"
                        z3="-0.17217"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.36066"
                        y3="-1.13068"
                        z3="0.12759"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.02245"
                        y3="0.66077"
                        z3="0.10678"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.68237"
                        y3="-0.69392"
                        z3="0.2566"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.69073"
                        y3="1.18085"
                        z3="-0.3195"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.01606"
                        y3="1.59288"
                        z3="-0.17874"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.04034"
                        y3="-2.57966"
                        z3="0.30645"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.61011"
                        y3="0.42984"
                        z3="-0.45512"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.11261"
                        y3="0.18961"
                        z3="-0.20896"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.44499"
                        y3="1.08977"
                        z3="0.25707"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.96617"
                        y3="1.02849"
                        z3="0.90412"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.46502"
                        y3="-1.41752"
                        z3="0.48209"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.91488"
                        y3="1.9233"
                        z3="-0.53665"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.12098"
                        y3="-1.63893"
                        z3="-0.4962"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.2611"
                        y3="2.64796"
                        z3="-0.29275"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.68535"
                        y3="-3.03775"
                        z3="-0.62786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.2756"
                        y3="-2.7369"
                        z3="1.0813"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.91858"
                        y3="-3.16294"
                        z3="0.62059"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.4655"
                        y3="-0.15473"
                        z3="-0.87198"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.37665"
                        y3="1.23977"
                        z3="-1.18645"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.82013"
                        y3="0.87729"
                        z3="1.26894"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.58557"
                        y3="2.16476"
                        z3="0.08283"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.10015"
                        y3="0.56181"
                        z3="-0.45081"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.14752"
                        y3="0.25662"
                        z3="1.67477"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.17096"
                        y3="1.71528"
                        z3="1.26643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
               </bondArray>
               <formula concise="C11H14ClN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">241.58959999999985</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/C11H14ClN3O2/c1-8-3-4-10(9(2)7-8)13-11(16)15(14-17)6-5-12/h3-4,7,13H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,11,17,14,10,9,8,7,15,1,4,6,5,2,3/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:31ClO1O1NNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;;s8s9;s7;s9s11;s8;s5;s2s4s5;s9;s1s14;s10;s11;s4;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;/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-29723.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=000269033.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000269033</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">3 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 4 4 5 5 5 7 7 8 8 9 9 9 10 11 11 12 13 13 13 14 14 14 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">17 15 6 7 15 20 6 14 15 8 11 10 13 10 12 16 18 12 19 21 22 23 24 17 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.7883 1.2154 1.191 1.442 1.3904 1.0255 1.3525 1.4998 1.4752 1.4193 1.4027 1.398 1.4947 1.4047 1.4011 1.4934 1.0895 1.395 1.0956 1.0891 1.0995 1.1 1.1001 1.5273 1.1168 1.1159 1.0999 1.0981 1.0996 1.1057 1.1114</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 15 6 6 14 3 4 4 8 7 7 10 10 10 12 8 8 9 7 7 12 9 9 11 8 8 8 22 22 23 5 5 5 17 17 25 2 2 4 9 9 9 27 27 28 1 1 1 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">15 20 20 14 15 15 5 8 11 11 10 13 13 12 16 16 9 18 18 12 19 19 11 21 21 22 23 24 23 24 24 17 25 26 25 26 26 4 5 5 27 28 29 28 29 29 14 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">123.5676 116.1736 119.9667 123.5684 120.5246 115.864 118.8548 118.5056 121.1612 120.3178 118.534 121.8331 119.633 119.3014 119.7953 120.903 121.3551 119.3912 119.2532 120.0602 120.4248 119.5129 120.428 120.2769 119.295 111.8025 111.8304 112.1526 108.3351 106.2317 106.1461 110.4324 108.6814 109.091 111.0265 110.3352 107.1891 126.4098 117.758 115.8109 111.2209 112.7813 111.3976 106.9442 107.2346 106.9557 107.7691 107.995 108.0877 112.6368 111.4394 108.7544</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">15 15 20 20 7 7 20 20 14 15 6 6 6 15 15 15 6 6 14 14 4 4 11 11 4 4 8 8 7 7 13 13 7 7 7 10 10 10 12 12 16 16 10 10 16 16 10 10 10 12 12 12 7 7 19 19 5 5 5 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">7 7 7 7 15 15 15 15 6 6 14 14 14 14 14 14 15 15 15 15 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">8 11 8 11 2 5 2 5 3 3 17 25 26 17 25 26 2 4 2 4 10 13 10 13 12 19 12 19 9 18 9 18 22 23 24 22 23 24 8 18 8 18 11 21 11 21 27 28 29 27 28 29 9 21 9 21 1 30 31 1 30 31 1 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-158.0761 23.3513 15.6986 -162.874 -6.0343 175.691 -179.5842 2.1411 -0.4381 -177.9529 -101.1456 20.8699 137.4305 76.4755 -161.5091 -44.9485 167.5179 -14.0511 -10.181 168.25 -177.9031 2.0929 0.682 -179.322 178.2023 -2.3353 -0.3447 179.1177 -0.5337 179.7265 179.4702 -0.2696 -65.8425 55.8409 174.9541 114.1535 -124.1631 -5.0499 0.0453 179.7855 -179.767 -0.0268 0.3079 -179.6667 -179.8819 0.1435 61.8456 -178.011 -57.7267 -117.9637 2.1797 122.4641 -0.157 179.8179 -179.6243 0.3506 175.0037 55.9828 -66.5648 54.38 -64.6409 172.8115 -64.3128 176.6663 54.1187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">158</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9045 NPrTT= 45548 LenC2= 7777 LenP2D= 25099.</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= 206 RedAO= T EigKep= 5.10D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 10 out of a maximum of 158</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="87">0.00233 0.00344 0.00410 0.00613 0.00737 0.00804 0.00857 0.01498 0.01547 0.01561 0.01735 0.01905 0.01932 0.02054 0.02074 0.02091 0.02106 0.02120 0.02581 0.04353 0.04883 0.05397 0.05451 0.05934 0.07024 0.07192 0.07226 0.07244 0.09187 0.12579 0.15647 0.15834 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16028 0.16086 0.16145 0.22115 0.22289 0.22386 0.22657 0.23520 0.23765 0.24630 0.24912 0.25000 0.25003 0.25212 0.25730 0.26136 0.29808 0.31445 0.31882 0.32046 0.32441 0.32856 0.33000 0.33063 0.33648 0.33677 0.33706 0.33725 0.33743 0.33900 0.34160 0.34585 0.34891 0.34984 0.38103 0.40582 0.41078 0.41985 0.43403 0.44014 0.44986 0.45666 0.46781 0.47921 0.50563 0.56905 0.86809 1.01229</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.00250112D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00122009 0.00000167 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000163 0.00000037 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="148">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="148">3.55851 2.38213 2.41139 2.69708 2.59449 1.94200 2.64584 2.79703 2.77051 2.70331 2.67646 2.66701 2.87308 2.68240 2.67430 2.86961 2.07429 2.66556 2.06287 2.07161 2.09453 2.09464 2.08273 2.90604 2.08436 2.07983 2.09125 2.08490 2.09058 2.07759 2.07649 2.23049 2.05468 1.99798 2.14795 2.04514 2.09009 2.01264 2.04297 2.13893 2.10128 2.06182 2.11598 2.10538 2.05452 2.10805 2.12061 2.13956 2.06582 2.07780 2.08875 2.08796 2.10648 2.12043 2.08662 2.07614 1.95854 1.95949 1.93111 1.87698 1.86666 1.86602 1.93596 1.87236 1.88323 1.92556 1.91805 1.92786 2.24499 2.07073 1.96746 1.94383 1.94361 1.94510 1.87918 1.86823 1.88035 1.88958 1.84957 1.85153 1.96417 1.95153 1.94982 -3.13912 0.00330 -0.00829 3.13413 -0.00522 3.13240 -3.13635 0.00127 0.02781 -3.11375 -1.65036 0.45375 2.53107 1.49121 -2.68787 -0.61054 3.09939 -0.03867 -0.04217 3.10295 -3.14053 -0.00023 0.00026 3.14055 3.14060 0.00076 -0.00014 -3.13998 -0.00051 3.14094 -3.14082 0.00064 -1.06531 1.05129 3.13449 2.07496 -2.09164 -0.00843 0.00063 -3.14082 -3.13876 0.00297 -0.00050 3.14065 3.13888 -0.00316 1.08890 -3.09638 -0.99611 -2.05041 0.04750 2.14776 0.00027 -3.14088 3.14009 -0.00106 3.12333 1.08497 -1.12636 1.05105 -0.98730 3.08456 -1.07890 -3.11725 0.95461</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="148">0.00001 0.00006 0.00029 0.00001 -0.00001 0.00003 -0.00001 -0.00004 -0.00003 -0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00000 -0.00004 0.00004 -0.00004 -0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="148">-0.00014 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00007 0.00003 0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00003 -0.00009 -0.00001 0.00001 0.00000 -0.00025 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00004 0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00007 0.00005 -0.00005 -0.00004 -0.00005 0.00009 0.00001 -0.00048 -0.00056 -0.00004 -0.00050 0.00052 0.00006 -0.00001 0.00004 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00002 -0.00029 0.00012 -0.00024 0.00017 -0.00010 -0.00002 -0.00002 0.00005 0.00010 0.00006 0.00002 -0.00001 0.00001 -0.00002 -0.00006 -0.00010 0.00076 0.00073 0.00074 0.00084 0.00081 0.00082 0.00000 0.00004 0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00013 0.00012 0.00013 0.00014 0.00013 0.00014 0.00000 -0.00001 0.00003 0.00003 -0.00005 -0.00013 0.00001 -0.00010 -0.00018 -0.00004 -0.00008 -0.00017 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="148">-0.00015 0.00010 0.00039 -0.00007 -0.00007 0.00007 -0.00003 -0.00015 0.00005 0.00001 0.00002 -0.00005 -0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 0.00013 0.00000 0.00002 -0.00002 -0.00003 -0.00004 0.00000 0.00002 0.00009 0.00004 -0.00013 0.00001 -0.00013 0.00013 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00005 0.00002 0.00000 -0.00002 0.00012 -0.00019 0.00000 0.00004 -0.00009 0.00013 -0.00017 -0.00006 0.00015 -0.00002 -0.00002 0.00012 0.00013 -0.00009 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 0.00003 0.00004 0.00006 -0.00002 -0.00002 -0.00005 0.00000 0.00003 0.00003 0.00026 0.00064 0.00087 -0.00060 -0.00017 -0.00120 -0.00077 -0.00133 -0.00100 0.00014 -0.00002 0.00017 -0.00020 -0.00036 -0.00017 -0.00018 -0.00057 0.00014 -0.00025 -0.00008 0.00020 -0.00030 -0.00002 0.00000 -0.00016 0.00024 0.00008 0.00014 0.00010 -0.00014 -0.00017 0.00268 0.00268 0.00271 0.00296 0.00296 0.00300 0.00009 0.00012 0.00005 0.00008 -0.00016 -0.00019 -0.00012 -0.00015 0.00105 0.00103 0.00106 0.00101 0.00099 0.00102 0.00000 0.00003 0.00016 0.00019 -0.00031 -0.00029 -0.00029 -0.00011 -0.00010 -0.00010 -0.00024 -0.00023 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="148">-0.00029 0.00009 0.00040 -0.00008 -0.00008 0.00008 -0.00009 -0.00013 0.00012 0.00002 0.00001 -0.00006 0.00000 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 0.00011 0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00003 0.00015 0.00007 -0.00022 -0.00001 -0.00012 0.00013 -0.00026 -0.00004 0.00005 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00000 -0.00003 0.00015 -0.00023 -0.00001 0.00002 -0.00009 0.00017 -0.00013 -0.00003 0.00011 -0.00004 -0.00002 0.00012 0.00019 -0.00013 -0.00005 -0.00006 -0.00002 -0.00002 0.00002 0.00003 0.00005 0.00010 0.00005 0.00003 -0.00010 -0.00004 -0.00002 0.00012 0.00027 0.00016 0.00031 -0.00064 -0.00067 -0.00068 -0.00071 -0.00134 -0.00095 0.00017 0.00002 0.00021 -0.00023 -0.00038 -0.00019 -0.00047 -0.00045 -0.00010 -0.00008 -0.00018 0.00018 -0.00032 0.00003 0.00010 -0.00009 0.00025 0.00006 0.00015 0.00008 -0.00020 -0.00027 0.00344 0.00341 0.00346 0.00380 0.00377 0.00382 0.00009 0.00016 0.00006 0.00013 -0.00017 -0.00019 -0.00014 -0.00016 0.00118 0.00115 0.00119 0.00115 0.00112 0.00116 0.00000 0.00002 0.00019 0.00021 -0.00035 -0.00043 -0.00028 -0.00021 -0.00028 -0.00014 -0.00032 -0.00039 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="148">3.55822 2.38222 2.41179 2.69700 2.59440 1.94208 2.64574 2.79690 2.77062 2.70333 2.67647 2.66696 2.87308 2.68239 2.67425 2.86962 2.07427 2.66556 2.06286 2.07160 2.09450 2.09462 2.08269 2.90616 2.08437 2.07985 2.09123 2.08487 2.09054 2.07759 2.07652 2.23063 2.05475 1.99776 2.14795 2.04501 2.09022 2.01239 2.04293 2.13898 2.10127 2.06183 2.11594 2.10541 2.05452 2.10806 2.12060 2.13957 2.06582 2.07779 2.08872 2.08795 2.10651 2.12046 2.08662 2.07611 1.95870 1.95926 1.93110 1.87700 1.86656 1.86619 1.93582 1.87233 1.88334 1.92553 1.91802 1.92799 2.24518 2.07059 1.96741 1.94377 1.94359 1.94509 1.87920 1.86826 1.88040 1.88968 1.84962 1.85156 1.96408 1.95149 1.94979 -3.13900 0.00357 -0.00813 3.13444 -0.00587 3.13173 -3.13703 0.00057 0.02647 -3.11471 -1.65019 0.45377 2.53128 1.49098 -2.68824 -0.61074 3.09892 -0.03912 -0.04227 3.10287 -3.14071 -0.00006 -0.00007 3.14058 3.14070 0.00067 0.00011 -3.13991 -0.00036 3.14102 -3.14102 0.00036 -1.06187 1.05470 3.13795 2.07876 -2.08786 -0.00460 0.00072 -3.14066 -3.13870 0.00310 -0.00067 3.14046 3.13874 -0.00332 1.09008 -3.09523 -0.99492 -2.04926 0.04861 2.14892 0.00027 -3.14086 3.14028 -0.00085 3.12297 1.08455 -1.12664 1.05085 -0.98758 3.08442 -1.07921 -3.11764 0.95436</array>
                     </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">0.000289 0.000029 0.007451 0.001220</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">-3.583340e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 4 4 5 5 5 7 7 8 8 9 9 9 10 11 11 12 13 13 13 14 14 14 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">17 15 6 7 15 20 6 14 15 8 11 10 13 10 12 16 18 12 19 21 22 23 24 17 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8831 1.2606 1.2761 1.4272 1.3729 1.0277 1.4001 1.4801 1.4661 1.4305 1.4163 1.4113 1.5204 1.4195 1.4152 1.5185 1.0977 1.4106 1.0916 1.0962 1.1084 1.1084 1.1021 1.5378 1.103 1.1006 1.1066 1.1033 1.1063 1.0994 1.0988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 7 15 6 6 14 3 4 4 8 7 7 10 10 10 12 8 8 9 7 7 12 9 9 11 8 8 8 22 22 23 5 5 5 17 17 25 2 2 4 9 9 9 27 27 28 1 1 1 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">15 20 20 14 15 15 5 8 11 11 10 13 13 12 16 16 9 18 18 12 19 19 11 21 21 22 23 24 23 24 24 17 25 26 25 26 26 4 5 5 27 28 29 28 29 29 14 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">127.7974 117.7245 114.4756 123.0687 117.1777 119.7536 115.316 117.0535 122.5518 120.3947 118.1338 121.2368 120.6294 117.7154 120.7826 121.5019 122.5879 118.3628 119.0492 119.6763 119.631 120.6926 121.4918 119.5544 118.9538 112.2164 112.2704 110.6445 107.543 106.9515 106.9154 110.9221 107.2785 107.9011 110.3267 109.896 110.4585 128.6285 118.6439 112.7272 111.373 111.3609 111.4462 107.669 107.0416 107.7361 108.265 105.9723 106.085 112.5389 111.8147 111.7162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">15 15 20 20 7 7 20 20 14 15 6 6 6 15 15 15 6 6 14 14 4 4 11 11 4 4 8 8 7 7 13 13 7 7 7 10 10 10 12 12 16 16 10 10 16 16 10 10 10 12 12 12 7 7 19 19 5 5 5 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 7 7 7 15 15 15 15 6 6 14 14 14 14 14 14 15 15 15 15 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">8 11 8 11 2 5 2 5 3 3 17 25 26 17 25 26 2 4 2 4 10 13 10 13 12 19 12 19 9 18 9 18 22 23 24 22 23 24 8 18 8 18 11 21 11 21 27 28 29 27 28 29 9 21 9 21 1 30 31 1 30 31 1 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-179.8583 0.1891 -0.4749 179.5724 -0.2994 179.4733 -179.6996 0.073 1.5936 -178.405 -94.5585 25.998 145.0198 85.4401 -154.0035 -34.9816 177.5822 -2.2154 -2.4164 177.786 -179.9391 -0.0135 0.0146 179.9403 179.9431 0.0437 -0.008 -179.9074 -0.0295 179.9626 -179.9556 0.0365 -61.0376 60.2342 179.5933 118.8862 -119.842 -0.4829 0.0363 -179.9557 -179.8378 0.1702 -0.0288 179.9458 179.8444 -0.181 62.3895 -177.4094 -57.073 -117.4798 2.7213 123.0576 0.0154 -179.9593 179.9137 -0.061 178.9534 62.1644 -64.5354 60.2209 -56.5681 176.7321 -61.8162 -178.6052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="5.4701"
                                 y3="1.9757"
                                 z3="0.706235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.10451"
                                 y3="1.391024"
                                 z3="-0.025423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.589645"
                                 y3="-2.332441"
                                 z3="-0.351052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.000768"
                                 y3="-0.631186"
                                 z3="-0.350429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.422433"
                                 y3="-0.477723"
                                 z3="-0.332591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.513507"
                                 y3="-1.826362"
                                 z3="-0.285209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.356552"
                                 y3="-0.173509"
                                 z3="-0.172167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.360663"
                                 y3="-1.130683"
                                 z3="0.127588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.022445"
                                 y3="0.660768"
                                 z3="0.106781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.682373"
                                 y3="-0.693916"
                                 z3="0.256596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.690734"
                                 y3="1.180853"
                                 z3="-0.319497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.016056"
                                 y3="1.592883"
                                 z3="-0.178741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.040342"
                                 y3="-2.579662"
                                 z3="0.306452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.61011"
                                 y3="0.429836"
                                 z3="-0.45512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.11261"
                                 y3="0.189608"
                                 z3="-0.208957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.444994"
                                 y3="1.089774"
                                 z3="0.257066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.966168"
                                 y3="1.028493"
                                 z3="0.904121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.465021"
                                 y3="-1.417517"
                                 z3="0.482086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.914883"
                                 y3="1.923304"
                                 z3="-0.536651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.12098"
                                 y3="-1.638929"
                                 z3="-0.496202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.261099"
                                 y3="2.647963"
                                 z3="-0.292749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.685345"
                                 y3="-3.037749"
                                 z3="-0.627859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.275598"
                                 y3="-2.736899"
                                 z3="1.081298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.918578"
                                 y3="-3.162938"
                                 z3="0.620589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.465503"
                                 y3="-0.154734"
                                 z3="-0.871977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.376651"
                                 y3="1.239771"
                                 z3="-1.186448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.820129"
                                 y3="0.877294"
                                 z3="1.268945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.585573"
                                 y3="2.164764"
                                 z3="0.082828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.100145"
                                 y3="0.561814"
                                 z3="-0.450807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.147522"
                                 y3="0.256622"
                                 z3="1.674769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.170961"
                                 y3="1.715277"
                                 z3="1.266428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">241.58959999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClN3O2/c1-8-3-4-10(9(2)7-8)13-11(16)15(14-17)6-5-12/h3-4,7,13H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,11,17,14,10,9,8,7,15,1,4,6,5,2,3/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:31ClO1O1NNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;;s8s9;s7;s9s11;s8;s5;s2s4s5;s9;s1s14;s10;s11;s4;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8748415 0.1690959 0.1452662</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="206">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">0.74381 1.22406 0.97375 1.01202 1.08257 0.92173 1.78853 1.79751 1.80251 0.22837 0.22780 0.22746 0.74381 0.85645 0.91902 0.65066 0.84286 0.96287 1.13243 0.85924 0.97052 0.84046 1.30772 1.05874 1.05348 0.41987 0.20357 0.37907 1.13256 0.85898 0.98421 0.89717 1.07616 1.29345 0.99354 0.21808 0.40032 0.34204 1.15910 0.83117 0.81819 0.75621 0.95499 1.00687 1.16279 0.13463 0.19397 0.46871 1.15943 0.83067 0.84689 0.72222 0.96842 0.92167 1.12984 0.18158 0.01326 0.42545 1.16014 0.82989 0.94031 0.79671 1.09233 0.91153 0.79734 0.10220 0.12508 0.21733 1.17434 0.81398 0.75829 0.35621 0.79923 0.94571 0.84154 -0.06891 -0.09517 0.18308 1.17432 0.81392 0.75372 0.36377 0.92427 0.89636 0.78833 -0.11546 -0.10515 0.19344 1.17437 0.81401 0.75995 0.35107 0.91010 0.92000 0.76636 -0.12332 -0.25879 0.18769 1.17434 0.81395 0.74879 0.56189 0.92083 0.92734 0.78933 0.17789 0.18429 0.25277 1.17433 0.81402 0.75268 0.53191 0.95050 0.92017 0.76880 0.08230 0.07895 0.23733 1.17436 0.81401 0.75067 0.55592 0.91802 0.93600 0.77728 0.11511 0.18945 0.24571 1.17414 0.81429 0.72173 0.73413 0.94178 0.88586 0.92620 0.28789 0.15244 0.21638 1.17432 0.81425 0.73340 0.63009 0.83908 0.88555 0.90730 0.12371 0.13993 0.10338 1.17442 0.81434 0.79326 0.13024 0.84559 0.87112 0.79884 0.06441 0.05714 0.14351 1.17416 0.81429 0.72408 0.72487 0.89000 0.93317 0.92791 0.15786 0.25263 0.22753 1.17435 0.81418 0.73225 0.76211 0.81509 0.90792 0.91407 0.13138 0.22181 0.13714 0.51991 0.23727 0.50704 0.20474 0.48391 0.16001 0.51908 0.23981 0.51145 0.25732 0.50957 0.24908 0.51149 0.24177 0.49897 0.23205 0.50131 0.23240 0.51045 0.25786 0.51369 0.25774 0.51086 0.25925 0.50818 0.22087 0.50232 0.18357</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9745 -1.2002 -0.2308</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1582</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.7058 -111.1225 -106.3805</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9665 -2.7995 -2.4905</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.6362 -1.0529 3.6891 1.9665 -2.7995 -2.4905</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-253.3976 -27.6384 -17.4423 -93.2778 -15.1929 -9.3410 -17.6601 -15.2814 -8.4881 -5.7944</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7844.1327 -1481.8161 -251.3350 -319.0792 -193.6435 -196.6233 -81.4962 -84.7104 -62.7629 -1615.8545 -1304.3519 -283.5036 -77.6644 -32.5668 -77.9620</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="5.821967"
                                 y3="1.747885"
                                 z3="0.474457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.144256"
                                 y3="1.62549"
                                 z3="-0.408031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.393059"
                                 y3="-2.379301"
                                 z3="-0.064518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.000533"
                                 y3="-0.433199"
                                 z3="-0.114608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.357083"
                                 y3="-0.380465"
                                 z3="-0.283629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.275455"
                                 y3="-1.76372"
                                 z3="-0.082961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.371107"
                                 y3="-0.040197"
                                 z3="-0.050762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.33827"
                                 y3="-1.079144"
                                 z3="0.127008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.138847"
                                 y3="0.629982"
                                 z3="0.088577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.700571"
                                 y3="-0.716167"
                                 z3="0.191923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.782184"
                                 y3="1.310987"
                                 z3="-0.156957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.154137"
                                 y3="1.631133"
                                 z3="-0.086828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.918461"
                                 y3="-2.535883"
                                 z3="0.241885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.637565"
                                 y3="0.33038"
                                 z3="-0.497708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.099233"
                                 y3="0.372645"
                                 z3="-0.276181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.615615"
                                 y3="0.974729"
                                 z3="0.167593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.182827"
                                 y3="0.890454"
                                 z3="0.826631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.445946"
                                 y3="-1.510437"
                                 z3="0.327639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.033668"
                                 y3="2.093678"
                                 z3="-0.293917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.214696"
                                 y3="-1.433828"
                                 z3="-0.022367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.459153"
                                 y3="2.680719"
                                 z3="-0.171076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.394046"
                                 y3="-2.893789"
                                 z3="-0.666629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.247673"
                                 y3="-2.712821"
                                 z3="1.10639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.798825"
                                 y3="-3.184159"
                                 z3="0.381138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.34756"
                                 y3="-0.395944"
                                 z3="-0.927773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.453496"
                                 y3="1.153375"
                                 z3="-1.204897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.042845"
                                 y3="0.696001"
                                 z3="1.149653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.78424"
                                 y3="2.055502"
                                 z3="0.023634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.198348"
                                 y3="0.437017"
                                 z3="-0.603875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.405613"
                                 y3="0.100652"
                                 z3="1.558262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.521061"
                                 y3="1.659925"
                                 z3="1.247832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">241.58959999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClN3O2/c1-8-3-4-10(9(2)7-8)13-11(16)15(14-17)6-5-12/h3-4,7,13H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,11,17,14,10,9,8,7,15,1,4,6,5,2,3/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:31ClO1O1NNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;;s8s9;s7;s9s11;s8;s5;s2s4s5;s9;s1s14;s10;s11;s4;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.761800 0.000000 4.819103 4.605808 0.000000 6.245449 2.373782 3.912325 0.000000 4.136422 2.347399 2.261990 2.364256 0.000000 5.021935 3.587761 1.276055 2.636553 1.400116 0.000000 7.430572 3.037961 5.307435 1.427235 3.750921 4.033483 0.000000 8.643048 4.441768 5.880070 2.437342 4.764779 4.668961 1.430530 0.000000 10.030774 5.398966 8.112264 4.277532 6.584576 6.848541 2.851130 2.482874 0.000000 9.840229 5.414393 7.290498 3.723481 6.085558 6.073370 2.437669 1.411322 1.419466 0.000000 7.642819 2.953981 6.356879 2.493644 4.473320 5.091536 1.416320 2.470343 2.465342 2.812699 0.000000 8.994394 4.310382 7.677881 3.769278 5.870162 6.403555 2.444145 2.838480 1.415176 2.426131 1.410555 0.000000 8.849801 5.207653 5.322653 2.868242 4.816873 4.276762 2.571708 1.520370 3.869925 2.547504 3.869890 4.358781 0.000000 2.779575 2.811039 2.754961 3.737055 1.480123 2.532314 5.042210 6.171518 7.804234 7.444400 5.518277 6.927337 6.295386 0.000000 4.975838 1.260569 3.588822 1.372944 1.466089 2.446403 2.514723 3.753222 5.257067 4.943960 3.032699 4.439685 4.223079 2.548331 0.000000 11.467790 6.815474 9.615591 5.795777 8.099633 8.356486 4.369622 3.867949 1.518531 2.554821 3.861812 2.560170 5.098907 9.299416 6.756376 0.000000 1.883081 3.361188 3.479824 4.487593 2.486213 3.392648 5.699308 6.847883 8.358399 8.070443 6.060170 7.430616 7.021924 1.537812 3.315550 9.820942 0.000000 10.773498 6.451791 7.896753 4.595402 6.923272 6.738693 3.429202 2.160686 2.175512 1.097665 3.910357 3.421990 2.728933 8.331444 5.887240 2.751325 8.970451 0.000000 6.907221 2.230599 6.297306 2.735804 4.197461 5.086680 2.174031 3.456293 3.454106 3.904310 1.091623 2.180189 4.743708 4.997115 2.740718 4.739122 5.469478 5.001961 0.000000 6.466191 3.220597 3.316276 1.027663 2.401594 2.087877 2.111346 2.581811 4.819228 3.986260 3.397007 4.554907 2.415514 3.880002 2.027356 6.311081 4.676446 4.674393 3.751726 0.000000 9.350191 4.728745 8.518683 4.654215 6.573592 7.255793 3.431880 3.934692 2.175989 3.424746 2.165315 1.096249 5.455016 7.482926 5.110492 2.770456 7.912037 4.334543 2.498537 5.518041 0.000000 8.655522 5.189772 4.852176 2.881165 4.531496 3.883680 2.919384 2.194164 4.530036 3.286215 4.253299 4.889684 1.108380 5.978370 4.127769 5.786449 6.903031 3.495186 5.014340 2.265968 5.965348 0.000000 8.383141 5.180322 4.797776 2.871040 4.512904 3.837679 2.914987 2.194879 4.535324 3.292352 4.251209 4.891657 1.108437 5.974927 4.115770 5.792950 6.523203 3.504444 5.010897 2.246873 5.967649 1.788232 0.000000 9.932363 6.269243 6.259859 3.955248 5.906438 5.289741 3.479858 2.169743 4.053261 2.634376 4.639983 4.851009 1.102133 7.385897 5.317686 5.027549 8.095950 2.348875 5.605983 3.508245 5.927712 1.776383 1.776014 0.000000 2.955694 3.823282 2.364316 4.423635 2.092167 2.622621 5.796452 6.802915 8.608403 8.131954 6.409488 7.816118 6.723872 1.102994 3.401020 10.116493 2.181717 8.952313 5.963020 4.356321 8.425154 6.266855 6.388457 7.781917 0.000000 2.963668 2.488067 3.712670 3.954272 2.098457 3.340055 5.102297 6.348438 7.719500 7.525089 5.341851 6.718567 6.675457 1.100599 2.648511 9.174116 2.174433 8.476187 4.674258 4.310665 7.154458 6.337818 6.510800 7.773110 1.810121 0.000000 11.930470 7.412473 9.998399 6.275586 8.589055 8.761489 4.879357 4.233299 2.180699 2.897881 4.498741 3.278413 5.317862 9.826383 7.290188 1.106642 10.232621 2.845024 5.397152 6.713168 3.515522 6.147911 5.883503 5.115655 10.652163 9.794569 0.000000 11.619033 6.955236 10.193040 6.297937 8.503499 8.919446 4.886025 4.659550 2.177991 3.471620 4.074723 2.666408 6.006055 9.592615 7.092538 1.103281 10.067004 3.820912 4.761327 6.940085 2.415542 6.651748 6.670060 6.041073 10.467481 9.362633 1.784107 0.000000 12.139570 7.440744 10.010876 6.277704 8.600363 8.770402 4.882205 4.211073 2.181346 2.863917 4.523943 3.310660 5.279288 9.837064 7.305219 1.106289 10.489078 2.780505 5.432727 6.705621 3.567170 5.846326 6.111929 5.063588 10.583711 9.697035 1.779358 1.784585 0.000000 2.427771 4.102181 3.131908 4.743165 2.796518 3.272165 5.998274 6.994310 8.686078 8.261010 6.534197 7.886604 6.976967 2.206737 3.790951 10.154948 1.099411 9.080756 6.081816 4.734639 8.455879 6.895858 6.330834 8.004970 2.535813 3.106413 10.473379 10.488548 10.827371 0.000000 2.428995 2.896941 4.248999 4.317295 2.804177 3.878645 5.339482 6.564336 7.815295 7.675462 5.497236 6.807380 6.942991 2.197310 3.137667 9.225793 1.098832 8.623871 4.828114 4.702846 7.195742 6.968482 6.471610 8.009824 3.105311 2.505402 9.612860 9.393816 9.969515 1.819377 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9404634 0.1606884 0.1398673</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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9045 NPrTT= 45548 LenC2= 7739 LenP2D= 24934.</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= 206 RedAO= T EigKep= 5.35D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31.</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">-1200.85582961831</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1200.55140502434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.304424593975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.08915097942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.537745955088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.19205094292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102899963497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.22072222322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028671280303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24291741962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022195196400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24712345955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004206039924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24757256881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000449109261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24761127201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038703200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24761035569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000916321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24760952797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000827717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24761079707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001269098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24761083996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24761094900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24761096140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24761096229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24761096229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.24761096234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1201.24761096</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.197342508925e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.340670778935e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.682854084616e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148392 IEndB=      148392 NGot=   402653184 MDV=   175201612</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201612 LenY=   175158735</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.56368029e+00 -4.72211933e-01 -9.07990381e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">17 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030850603 0.020311309 -0.001164607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000858316 0.061599900 0.009009584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.113903016 -0.047818307 -0.007027958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000504970 0.001438267 0.004302621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003716213 0.042386053 -0.005485990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.124516095 0.010576965 0.007540526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011622539 -0.004138412 -0.002418506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000760005 -0.001412974 -0.000109558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006691726 0.003694907 0.000205671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000162236 0.002204473 -0.000500898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010159989 0.012295913 -0.004203935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001120323 0.002148555 0.000272354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002235562 -0.010208154 0.002805268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000765384 -0.002775648 -0.010905601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002076053 -0.068170717 -0.012162329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011659069 0.004137211 0.001268884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027119555 -0.010065343 0.012421810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002948311 -0.003647221 0.001115545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002431502 -0.003581940 0.000776800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008000067 0.002290229 0.001986441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724291 0.003865129 -0.000449382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003569828 -0.003955882 -0.004304886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004898024 -0.001449129 0.001991652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002563504 0.000901414 -0.000278444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007458186 0.000221671 0.005590119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000699153 -0.005686882 0.007143943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002500905 -0.001376357 0.003809343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116433 0.003679608 -0.000795421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003350450 -0.002601209 -0.002151470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000184003 0.000113894 -0.003867010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005082702 -0.004977320 -0.004414567</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.124516095</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022073445</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">-1201.27343313065</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27345371429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020583644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27345287722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000837077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27345386992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000992702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27345402641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27345404943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27345405136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27345405156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27345405159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27345405157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1201.27345405</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.196519905563e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.309720711032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.667826345838e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148392 IEndB=      148392 NGot=   402653184 MDV=   175201612</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201612 LenY=   175158735</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.196519905563D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2368.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T20:48:31.000+01:00</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.005799 -0.225114 -0.196502 -0.486636 -0.199427 0.027146 0.291698 0.312473 0.498548 -0.551415 -0.310971 -0.476532 -0.854842 -0.351019 0.307136 -0.826490 -0.610284 0.242824 0.288226 0.356082 0.241111 0.231232 0.241347 0.246732 0.268985 0.266285 0.231688 0.228568 0.229887 0.270949 0.314112</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">0.74383 1.22403 0.97403 1.01224 1.08421 0.92660 1.78665 1.79868 1.80197 0.22893 0.22799 0.22774 0.71475 0.86774 0.90919 0.65666 0.88977 0.96577 1.13252 0.85917 0.97455 0.85917 1.30163 1.02371 1.05467 0.43366 0.21975 0.39345 1.13274 0.85884 0.99247 0.93002 1.05316 1.24634 0.99311 0.25933 0.40219 0.36581 1.15908 0.83115 0.81924 0.75252 0.96877 1.01517 1.15541 0.12458 0.19317 0.46491 1.15945 0.83069 0.84692 0.73683 0.97455 0.91979 1.10919 0.17006 0.02765 0.41494 1.16041 0.82970 0.95197 0.84896 1.06656 0.85268 0.78910 0.12223 0.10200 0.24340 1.17436 0.81400 0.75960 0.35951 0.79601 0.94899 0.83391 -0.07253 -0.12674 0.20289 1.17436 0.81395 0.75158 0.39392 0.91811 0.88406 0.78609 -0.09278 -0.12087 0.21273 1.17442 0.81405 0.75817 0.38019 0.90172 0.91239 0.75906 -0.12248 -0.24650 0.20058 1.17437 0.81397 0.74857 0.57491 0.91584 0.92461 0.77805 0.15895 0.18236 0.25555 1.17434 0.81405 0.75158 0.54414 0.94458 0.91677 0.76731 0.07766 0.10048 0.24095 1.17439 0.81403 0.75085 0.56788 0.91318 0.93205 0.76653 0.09851 0.16997 0.25118 1.17418 0.81429 0.72032 0.74677 0.93652 0.87626 0.92258 0.27759 0.15866 0.21456 1.17429 0.81426 0.73739 0.61845 0.80303 0.93475 0.91117 0.08086 0.14873 0.10914 1.17444 0.81437 0.79326 0.12680 0.83923 0.86432 0.80002 0.09296 0.04176 0.15536 1.17419 0.81432 0.72301 0.73285 0.87551 0.93151 0.92481 0.15482 0.25288 0.22805 1.17445 0.81414 0.73602 0.76388 0.76034 0.91944 0.90893 0.12458 0.23005 0.13947 0.51654 0.24898 0.50757 0.19653 0.48132 0.13787 0.51594 0.24980 0.50701 0.25813 0.50714 0.25926 0.51022 0.24479 0.50355 0.22520 0.50419 0.21999 0.50762 0.26109 0.51127 0.26183 0.50795 0.26219 0.50919 0.21325 0.50828 0.19519</matrix>
                     </module>
                  </module>
               </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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.040802 -0.252279 -0.234009 -0.483993 -0.190074 0.033002 0.309999 0.278852 0.468410 -0.527185 -0.331854 -0.438575 -0.841729 -0.332070 0.297462 -0.811957 -0.571305 0.234485 0.295899 0.380807 0.234257 0.234857 0.233605 0.244991 0.271254 0.275814 0.231292 0.226901 0.229856 0.277560 0.296526</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.57500617e+00 -5.53272678e-01 1.47510531e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.0033 -1.4063 0.3749</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2596</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.4714 -112.4228 -107.2821</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8204 -1.6290 -0.1185</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7459 -1.6974 3.4433 0.8204 -1.6290 -0.1185</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-277.4551 -28.8386 -14.3919 -93.1668 -20.4485 -10.2057 -16.5949 -16.1137 -4.7053 0.4678</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8338.1524 -1421.4282 -211.7069 -337.4178 -158.7102 -173.1751 -19.0529 -62.4288 -14.8677 -1654.6601 -1368.2514 -269.1137 -35.0903 -26.8355 -68.1738</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1201.2734541</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.127E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.226E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.2980667,-1.2619489,2.5600155,0.6099811,-1.2111106,-0.0880991</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14Cl1N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5750062 -0.5532727 0.1475105</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="5.82196708"
                        y3="1.74788489"
                        z3="0.4744565">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005138 0.000002056 0.000002072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000028226 0.000058811 -0.000034728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000259024 -0.000129742 -0.000030501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002610 0.000043476 0.000053845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000057870 0.000063092 0.000002200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000291551 0.000141263 0.000040492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007329 -0.000037969 -0.000000285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000010877 0.000019033 0.000001391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027089 -0.000007452 0.000002922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007486 0.000004349 0.000009522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000061074 0.000034359 -0.000022742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000641 -0.000015523 0.000017347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012464 -0.000003387 0.000000726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000045109 -0.000041573 -0.000053362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000024718 -0.000126411 0.000025820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010995 0.000009758 -0.000001675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000026083 -0.000023759 0.000037878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007228 0.000012915 -0.000001695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001205 -0.000009253 0.000014949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007759 -0.000032004 -0.000056303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001950 -0.000009114 -0.000001190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004247 0.000004962 0.000014896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000021693 0.000014374 -0.000006244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007887 0.000004757 -0.000025724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012027 -0.000010771 0.000006668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010747 0.000018445 0.000003627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011751 0.000010669 -0.000005020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002338 -0.000014924 0.000000729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000011993 0.000005255 0.000018517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000014362 -0.000001762 -0.000011510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004443 0.000016070 -0.000002625</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.14425633"
                        y3="1.62549011"
                        z3="-0.40803121"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.39305868"
                        y3="-2.37930109"
                        z3="-0.06451847"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.00053335"
                        y3="-0.43319874"
                        z3="-0.1146081"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.35708307"
                        y3="-0.38046522"
                        z3="-0.28362907"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.27545547"
                        y3="-1.7637202"
                        z3="-0.08296076"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.37110694"
                        y3="-0.04019746"
                        z3="-0.05076188"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.33827016"
                        y3="-1.07914396"
                        z3="0.12700761"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.13884689"
                        y3="0.62998204"
                        z3="0.08857702"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.70057069"
                        y3="-0.71616664"
                        z3="0.1919233"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.78218446"
                        y3="1.31098698"
                        z3="-0.15695734"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.15413708"
                        y3="1.63113337"
                        z3="-0.08682843"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.91846076"
                        y3="-2.53588258"
                        z3="0.24188478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.63756485"
                        y3="0.33038035"
                        z3="-0.49770799"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.09923275"
                        y3="0.37264457"
                        z3="-0.27618073"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.61561456"
                        y3="0.97472869"
                        z3="0.16759328"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.18282727"
                        y3="0.89045354"
                        z3="0.82663067"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.44594597"
                        y3="-1.5104368"
                        z3="0.32763879"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.03366751"
                        y3="2.09367763"
                        z3="-0.29391684"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2146957"
                        y3="-1.4338281"
                        z3="-0.02236664"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.45915267"
                        y3="2.68071906"
                        z3="-0.17107649"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.39404621"
                        y3="-2.89378886"
                        z3="-0.6666292"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.247673"
                        y3="-2.7128207"
                        z3="1.10639019"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.79882548"
                        y3="-3.18415943"
                        z3="0.38113784"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.34756048"
                        y3="-0.3959437"
                        z3="-0.92777333"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.45349597"
                        y3="1.15337545"
                        z3="-1.20489745"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.04284496"
                        y3="0.6960011"
                        z3="1.14965323"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.78424033"
                        y3="2.05550205"
                        z3="0.02363392"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.19834841"
                        y3="0.43701733"
                        z3="-0.60387463"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.40561292"
                        y3="0.10065169"
                        z3="1.55826212"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.52106086"
                        y3="1.65992462"
                        z3="1.24783227"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">241.58959999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14ClN3O2/c1-8-3-4-10(9(2)7-8)13-11(16)15(14-17)6-5-12/h3-4,7,13H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,11,17,14,10,9,8,7,15,1,4,6,5,2,3/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:31ClO1O1NNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;;s8s9;s7;s9s11;s8;s5;s2s4s5;s9;s1s14;s10;s11;s4;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;/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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269033</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Feb-2018</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">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14ClN3O2)]</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="5.82197"
                        y3="1.74789"
                        z3="0.47446"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.14426"
                        y3="1.62549"
                        z3="-0.40803"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.39306"
                        y3="-2.3793"
                        z3="-0.06452"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.00053"
                        y3="-0.4332"
                        z3="-0.11461"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.35708"
                        y3="-0.38047"
                        z3="-0.28363"/>
                  <atom elementType="N"
                        id="a6"
                        x3="2.27546"
                        y3="-1.76372"
                        z3="-0.08296"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.37111"
                        y3="-0.0402"
                        z3="-0.05076"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.33827"
                        y3="-1.07914"
                        z3="0.12701"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.13885"
                        y3="0.62998"
                        z3="0.08858"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.70057"
                        y3="-0.71617"
                        z3="0.19192"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.78218"
                        y3="1.31099"
                        z3="-0.15696"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.15414"
                        y3="1.63113"
                        z3="-0.08683"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.91846"
                        y3="-2.53588"
                        z3="0.24189"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.63757"
                        y3="0.33038"
                        z3="-0.49771"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.09923"
                        y3="0.37265"
                        z3="-0.27618"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.61562"
                        y3="0.97473"
                        z3="0.16759"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.18283"
                        y3="0.89045"
                        z3="0.82663"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.44595"
                        y3="-1.51044"
                        z3="0.32764"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.03367"
                        y3="2.09368"
                        z3="-0.29392"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.2147"
                        y3="-1.43383"
                        z3="-0.02237"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.45915"
                        y3="2.68072"
                        z3="-0.17108"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.39405"
                        y3="-2.89379"
                        z3="-0.66663"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.24767"
                        y3="-2.71282"
                        z3="1.10639"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.79883"
                        y3="-3.18416"
                        z3="0.38114"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.34756"
                        y3="-0.39594"
                        z3="-0.92777"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.4535"
                        y3="1.15338"
                        z3="-1.2049"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.04284"
                        y3="0.6960"
                        z3="1.14965"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.78424"
                        y3="2.0555"
                        z3="0.02363"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.19835"
                        y3="0.43702"
                        z3="-0.60388"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.40561"
                        y3="0.10065"
                        z3="1.55826"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.52106"
                        y3="1.65993"
                        z3="1.24783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C11H14ClN3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">241.58959999999985</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/C11H14ClN3O2/c1-8-3-4-10(9(2)7-8)13-11(16)15(14-17)6-5-12/h3-4,7,13H,5-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,11,17,14,10,9,8,7,15,1,4,6,5,2,3/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:31ClO1O1NNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;;s8s9;s7;s9s11;s8;s5;s2s4s5;s9;s1s14;s10;s11;s4;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;/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-23328.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=000269033-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000269033</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">35 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="31">3 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000296 0.000069 0.138948 0.030834</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">-4.133478e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1244.1009873851</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="5.821967"
                                 y3="1.747885"
                                 z3="0.474457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.144256"
                                 y3="1.62549"
                                 z3="-0.408031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.393059"
                                 y3="-2.379301"
                                 z3="-0.064518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.000533"
                                 y3="-0.433199"
                                 z3="-0.114608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.357083"
                                 y3="-0.380465"
                                 z3="-0.283629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.275455"
                                 y3="-1.76372"
                                 z3="-0.082961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.371107"
                                 y3="-0.040197"
                                 z3="-0.050762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.33827"
                                 y3="-1.079144"
                                 z3="0.127008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.138847"
                                 y3="0.629982"
                                 z3="0.088577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.700571"
                                 y3="-0.716167"
                                 z3="0.191923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.782184"
                                 y3="1.310987"
                                 z3="-0.156957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.154137"
                                 y3="1.631133"
                                 z3="-0.086828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.918461"
                                 y3="-2.535883"
                                 z3="0.241885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.637565"
                                 y3="0.33038"
                                 z3="-0.497708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.099233"
                                 y3="0.372645"
                                 z3="-0.276181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.615615"
                                 y3="0.974729"
                                 z3="0.167593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.182827"
                                 y3="0.890454"
                                 z3="0.826631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.445946"
                                 y3="-1.510437"
                                 z3="0.327639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.033668"
                                 y3="2.093678"
                                 z3="-0.293917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.214696"
                                 y3="-1.433828"
                                 z3="-0.022367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.459153"
                                 y3="2.680719"
                                 z3="-0.171076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.394046"
                                 y3="-2.893789"
                                 z3="-0.666629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.247673"
                                 y3="-2.712821"
                                 z3="1.10639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.798825"
                                 y3="-3.184159"
                                 z3="0.381138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.34756"
                                 y3="-0.395944"
                                 z3="-0.927773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.453496"
                                 y3="1.153375"
                                 z3="-1.204897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.042845"
                                 y3="0.696001"
                                 z3="1.149653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.78424"
                                 y3="2.055502"
                                 z3="0.023634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.198348"
                                 y3="0.437017"
                                 z3="-0.603875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.405613"
                                 y3="0.100652"
                                 z3="1.558262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.521061"
                                 y3="1.659925"
                                 z3="1.247832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">241.58959999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClN3O2/c1-8-3-4-10(9(2)7-8)13-11(16)15(14-17)6-5-12/h3-4,7,13H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,11,17,14,10,9,8,7,15,1,4,6,5,2,3/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:31ClO1O1NNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;;s8s9;s7;s9s11;s8;s5;s2s4s5;s9;s1s14;s10;s11;s4;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.761801 0.000000 4.819103 4.605808 0.000000 6.245449 2.373782 3.912325 0.000000 4.136422 2.347399 2.261991 2.364255 0.000000 5.021935 3.587761 1.276056 2.636552 1.400116 0.000000 7.430572 3.037961 5.307436 1.427235 3.750921 4.033483 0.000000 8.643048 4.441768 5.880070 2.437342 4.764779 4.668960 1.430530 0.000000 10.030774 5.398966 8.112264 4.277532 6.584576 6.848540 2.851130 2.482875 0.000000 9.840229 5.414393 7.290498 3.723481 6.085558 6.073369 2.437670 1.411322 1.419466 0.000000 7.642819 2.953981 6.356879 2.493644 4.473319 5.091535 1.416319 2.470343 2.465343 2.812700 0.000000 8.994394 4.310381 7.677881 3.769278 5.870162 6.403555 2.444144 2.838480 1.415176 2.426131 1.410555 0.000000 8.849801 5.207653 5.322654 2.868243 4.816873 4.276762 2.571709 1.520370 3.869925 2.547504 3.869891 4.358781 0.000000 2.779575 2.811039 2.754961 3.737054 1.480123 2.532314 5.042210 6.171518 7.804234 7.444400 5.518277 6.927337 6.295386 0.000000 4.975838 1.260568 3.588822 1.372944 1.466089 2.446403 2.514723 3.753223 5.257067 4.943961 3.032699 4.439685 4.223080 2.548331 0.000000 11.467790 6.815474 9.615592 5.795778 8.099634 8.356486 4.369623 3.867949 1.518531 2.554822 3.861812 2.560170 5.098908 9.299417 6.756377 0.000000 1.883081 3.361188 3.479824 4.487593 2.486213 3.392649 5.699308 6.847882 8.358399 8.070443 6.060169 7.430616 7.021925 1.537813 3.315550 9.820942 0.000000 10.773498 6.451791 7.896753 4.595402 6.923272 6.738692 3.429202 2.160686 2.175512 1.097665 3.910357 3.421990 2.728933 8.331444 5.887241 2.751325 8.970451 0.000000 6.907221 2.230600 6.297307 2.735805 4.197461 5.086680 2.174031 3.456293 3.454105 3.904311 1.091622 2.180189 4.743709 4.997116 2.740718 4.739122 5.469479 5.001961 0.000000 6.466191 3.220597 3.316276 1.027663 2.401594 2.087876 2.111347 2.581811 4.819228 3.986261 3.397007 4.554907 2.415515 3.880001 2.027356 6.311082 4.676446 4.674394 3.751726 0.000000 9.350191 4.728745 8.518683 4.654216 6.573592 7.255793 3.431879 3.934692 2.175988 3.424746 2.165315 1.096250 5.455017 7.482926 5.110493 2.770456 7.912037 4.334543 2.498536 5.518041 0.000000 8.655522 5.189772 4.852176 2.881164 4.531496 3.883679 2.919384 2.194164 4.530037 3.286215 4.253300 4.889684 1.108380 5.978370 4.127769 5.786450 6.903031 3.495186 5.014341 2.265968 5.965348 0.000000 8.383141 5.180322 4.797776 2.871040 4.512904 3.837679 2.914988 2.194878 4.535324 3.292353 4.251209 4.891657 1.108437 5.974927 4.115771 5.792951 6.523204 3.504444 5.010897 2.246873 5.967649 1.788231 0.000000 9.932362 6.269242 6.259859 3.955248 5.906437 5.289740 3.479858 2.169742 4.053261 2.634375 4.639983 4.851008 1.102132 7.385897 5.317686 5.027550 8.095950 2.348875 5.605983 3.508245 5.927712 1.776382 1.776013 0.000000 2.955694 3.823282 2.364315 4.423634 2.092166 2.622620 5.796452 6.802915 8.608403 8.131954 6.409488 7.816117 6.723872 1.102994 3.401019 10.116493 2.181717 8.952313 5.963020 4.356320 8.425154 6.266854 6.388456 7.781916 0.000000 2.963668 2.488067 3.712670 3.954272 2.098457 3.340055 5.102297 6.348438 7.719500 7.525089 5.341850 6.718567 6.675457 1.100599 2.648510 9.174117 2.174433 8.476187 4.674259 4.310664 7.154459 6.337818 6.510799 7.773109 1.810121 0.000000 11.930470 7.412473 9.998399 6.275586 8.589055 8.761488 4.879356 4.233299 2.180699 2.897881 4.498741 3.278413 5.317862 9.826384 7.290188 1.106642 10.232621 2.845024 5.397152 6.713168 3.515522 6.147911 5.883504 5.115655 10.652162 9.794569 0.000000 11.619032 6.955236 10.193040 6.297937 8.503498 8.919445 4.886024 4.659549 2.177991 3.471620 4.074723 2.666408 6.006055 9.592614 7.092538 1.103281 10.067004 3.820912 4.761327 6.940085 2.415541 6.651748 6.670060 6.041073 10.467480 9.362633 1.784107 0.000000 12.139569 7.440743 10.010876 6.277704 8.600362 8.770401 4.882205 4.211073 2.181346 2.863917 4.523943 3.310660 5.279288 9.837064 7.305218 1.106289 10.489078 2.780505 5.432727 6.705620 3.567170 5.846326 6.111928 5.063588 10.583710 9.697035 1.779358 1.784586 0.000000 2.427770 4.102181 3.131908 4.743165 2.796518 3.272166 5.998274 6.994309 8.686079 8.261011 6.534196 7.886603 6.976968 2.206736 3.790951 10.154949 1.099411 9.080756 6.081817 4.734639 8.455880 6.895858 6.330834 8.004969 2.535813 3.106413 10.473379 10.488547 10.827371 0.000000 2.428994 2.896941 4.248999 4.317295 2.804177 3.878645 5.339482 6.564336 7.815296 7.675463 5.497235 6.807379 6.942992 2.197310 3.137667 9.225793 1.098831 8.623871 4.828114 4.702846 7.195742 6.968483 6.471610 8.009823 3.105311 2.505402 9.612860 9.393815 9.969515 1.819377 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14ClN3O2</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="-5.463731"
                                 y3="-1.317896"
                                 z3="0.317856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.77377"
                                 y3="-1.460735"
                                 z3="-0.493687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.784209"
                                 y3="2.665022"
                                 z3="-0.106739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.487312"
                                 y3="0.519789"
                                 z3="-0.144348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.866288"
                                 y3="0.611868"
                                 z3="-0.348778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.705262"
                                 y3="1.983847"
                                 z3="-0.120588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.83076"
                                 y3="0.044061"
                                 z3="-0.06799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.855399"
                                 y3="1.019626"
                                 z3="0.143681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.55094"
                                 y3="-0.793606"
                                 z3="0.09897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.192369"
                                 y3="0.574342"
                                 z3="0.22156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.161927"
                                 y3="-1.327226"
                                 z3="-0.193922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.511009"
                                 y3="-1.730438"
                                 z3="-0.109872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.521691"
                                 y3="2.496627"
                                 z3="0.280179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.183457"
                                 y3="-0.016758"
                                 z3="-0.595067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.655994"
                                 y3="-0.21546"
                                 z3="-0.337318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.003025"
                                 y3="-1.227829"
                                 z3="0.192966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.781998"
                                 y3="-0.567028"
                                 z3="0.710237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.981676"
                                 y3="1.319801"
                                 z3="0.383281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.370197"
                                 y3="-2.060917"
                                 z3="-0.356711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.330876"
                                 y3="1.5297"
                                 z3="-0.036191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.754008"
                                 y3="-2.794749"
                                 z3="-0.209661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.033972"
                                 y3="2.901837"
                                 z3="-0.628908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.849168"
                                 y3="2.697811"
                                 z3="1.138008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.436944"
                                 y3="3.088205"
                                 z3="0.444623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.841899"
                                 y3="0.758601"
                                 z3="-1.021528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.037827"
                                 y3="-0.836343"
                                 z3="-1.315062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.430656"
                                 y3="-0.993157"
                                 z3="1.186303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.108968"
                                 y3="-2.313986"
                                 z3="0.030896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.628931"
                                 y3="-0.712172"
                                 z3="-0.559506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.96864"
                                 y3="0.22131"
                                 z3="1.453468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.174133"
                                 y3="-1.382391"
                                 z3="1.126309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C11H14ClN3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">241.58959999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14ClN3O2/c1-8-3-4-10(9(2)7-8)13-11(16)15(14-17)6-5-12/h3-4,7,13H,5-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,12,11,17,14,10,9,8,7,15,1,4,6,5,2,3/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:31ClO1O1NNN2C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;s3s5;s4;s7;;s8s9;s7;s9s11;s8;s5;s2s4s5;s9;s1s14;s10;s11;s4;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9404633 0.1606884 0.1398673</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= 9045 NPrTT= 45548 LenC2= 7739 LenP2D= 24934.</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= 206 RedAO= T EigKep= 5.35D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 193 193 193 193 193 MxSgAt= 31 MxSgA2= 31.</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">-1200.86052312165</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1200.17361241469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.686910706962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1200.57181749514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.398205080456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1199.89977890090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.672038594245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.20131734252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.301538441623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.14448649259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056830849933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.26697933108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122492838490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27265928268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005679951605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27333279932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000673516633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27342431378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091514463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27342973021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005416427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27343433807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004607859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27343360485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000733216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27343454867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000943824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27343458302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27343473497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27343474564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27343474650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27343474658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.27343474658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1201.27343475</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.196520042085e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.309720945775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.667826481558e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148732 IEndB=      148732 NGot=   402653184 MDV=   175201272</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201272 LenY=   175158395</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652664 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=231747244.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 9.70D-15 1.04D-09 XBig12= 6.22D+02 1.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 9.70D-15 1.04D-09 XBig12= 3.38D+02 4.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 9.70D-15 1.04D-09 XBig12= 1.15D+00 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 9.70D-15 1.04D-09 XBig12= 9.29D-04 3.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.70D-15 1.04D-09 XBig12= 1.79D-07 3.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 9.70D-15 1.04D-09 XBig12= 1.16D-11 4.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.70D-15 1.04D-09 XBig12= 2.20D-15 9.50D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 457 with 96 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 173.54 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">266.810 -10.861 170.795 10.051 7.418 83.020</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">436.873 -26.586 393.107 23.888 29.448 131.044</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">PT1710.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-28T20:55:52.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-100.69651 -18.81951 -18.77341 -14.14862 -14.10397 -14.06316 -10.06419 -9.97000 -9.96690 -9.96263 -9.92960 -9.92013 -9.91162 -9.90979 -9.90809 -9.90778 -9.89709 -9.17512 -7.00107 -6.98724 -6.98687 -1.08282 -1.00009 -0.91020 -0.88439 -0.78986 -0.78280 -0.72491 -0.71555 -0.70027 -0.65983 -0.63645 -0.62845 -0.59677 -0.57684 -0.53934 -0.52666 -0.50880 -0.48903 -0.47054 -0.45846 -0.44108 -0.42649 -0.41834 -0.40711 -0.39228 -0.39050 -0.38965 -0.38667 -0.37738 -0.37573 -0.37534 -0.36238 -0.36088 -0.35253 -0.34114 -0.32821 -0.31765 -0.30734 -0.28140 -0.27692 -0.26067 -0.25959 -0.25287 -0.22843 -0.22294 -0.20253</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.13913 -0.05603 -0.04247 -0.03487 -0.00486 0.04804 0.06878 0.08101 0.08201 0.08697 0.09282 0.09808 0.09969 0.10809 0.12798 0.13181 0.13747 0.14262 0.15004 0.15207 0.16259 0.16447 0.17300 0.17560 0.17711 0.18856 0.20139 0.20609 0.21967 0.22306 0.22795 0.23324 0.24118 0.25204 0.25378 0.26276 0.26862 0.28687 0.29240 0.30363 0.31300 0.31484 0.32343 0.33577 0.34899 0.35517 0.36095 0.36611 0.36740 0.37052 0.37964 0.38070 0.39683 0.40492 0.42062 0.42407 0.42764 0.43029 0.44681 0.45503 0.46409 0.47776 0.50215 0.51514 0.53108 0.53304 0.56148 0.56521 0.59650 0.60538 0.61497 0.62497 0.63963 0.64516 0.65057 0.67827 0.70346 0.70617 0.71698 0.73182 0.75211 0.76189 0.77308 0.80914 0.82992 0.86247 0.87424 0.89130 0.89547 0.90552 0.93216 0.93905 0.95594 0.96175 1.00916 1.02370 1.04782 1.05067 1.06008 1.06698 1.07564 1.08341 1.10040 1.10640 1.11741 1.13760 1.16561 1.23282 1.24405 1.27678 1.29759 1.33402 1.38689 1.41790 1.43585 1.48656 1.69281 1.69455 5.89807 5.89930 5.91390 8.65532 22.29581 22.37132 22.46449 22.54051 22.57840 22.58144 22.62380 22.63117 22.66313 22.71338 22.78879 31.28886 31.43044 31.49920 41.48182 41.52432 217.52983</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Cl O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.040807 -0.252310 -0.234007 -0.484131 -0.190106 0.032991 0.309988 0.278917 0.468324 -0.527194 -0.331767 -0.438485 -0.841763 -0.331986 0.297594 -0.811913 -0.571350 0.234445 0.295865 0.380830 0.234258 0.234859 0.233608 0.244983 0.271246 0.275789 0.231278 0.226902 0.229843 0.277568 0.296531</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.040807 -0.252310 -0.234007 -0.103301 -0.190106 0.032991 0.309988 0.278917 0.468324 -0.292749 -0.035902 -0.204228 -0.128313 0.215050 0.297594 -0.123891 0.002748</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.60274091e+00 4.54996197e-01 1.81039758e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.66810425e+02 -1.08605030e+01 1.70795169e+02 1.00507031e+01 7.41766695e+00 8.30200000e+01</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">-15.0631 -8.2535 0.0018 0.0022 0.0023 4.3647 7.0663 20.7843 25.5314</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">-12.7394 20.6298 25.4257 38.8787 59.0825 77.2987 95.3783 124.7116 164.4995 182.1187 194.3518 201.1167 205.8957 245.9747 272.3403 289.9904 337.6160 362.5009 378.4061 437.7279 443.9920 452.6376 480.3111 536.2628 549.8576 562.0396 682.3154 700.8404 711.8918 727.0922 728.8761 783.8309 787.6477 811.8246 843.2032 855.9451 889.2068 916.8949 933.6950 977.4542 978.2694 1016.8320 1040.7664 1042.2386 1048.8560 1053.2252 1083.8536 1136.0879 1173.4629 1209.4397 1227.4974 1242.1405 1267.1997 1288.1886 1296.9690 1323.4675 1357.6167 1370.9223 1376.6426 1398.2017 1400.8750 1415.5847 1436.4173 1455.1616 1463.3601 1470.7135 1476.7003 1480.9777 1502.4897 1528.7002 1598.2282 1627.1075 1660.8439 2960.7221 2975.5689 3031.0644 3046.1665 3052.3580 3069.7780 3085.6949 3089.6963 3116.5543 3120.4090 3134.1653 3159.7743 3190.5111 3445.2521</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">1.0490 4.4812 6.1786 6.5378 2.9276 5.5537 5.8307 6.3358 2.2973 1.8495 8.0187 6.5212 1.8215 6.8309 4.0591 3.2407 3.2137 4.6299 6.6180 4.6058 3.0992 5.8520 6.3544 6.2786 5.1403 2.9515 7.0581 6.7084 5.1467 3.0964 2.3160 1.9834 1.2554 4.4182 1.3309 5.2519 1.2956 2.8059 3.3348 1.5006 1.3337 1.4857 1.5183 2.2015 1.5629 2.4131 4.1673 1.9543 1.5141 1.9531 1.8286 2.8379 1.1755 4.2969 1.3770 1.1997 1.3444 6.8549 4.8339 1.2518 1.2789 3.0508 1.1188 1.0931 1.5346 1.0463 1.1152 1.0441 1.7505 2.0292 4.6964 6.1481 9.0855 1.0398 1.0375 1.0978 1.0591 1.0976 1.0558 1.0984 1.0954 1.0913 1.1049 1.0910 1.1129 1.0942 1.0759</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0001 0.0011 0.0024 0.0058 0.0060 0.0196 0.0313 0.0581 0.0366 0.0361 0.1785 0.1554 0.0455 0.2435 0.1774 0.1606 0.2158 0.3585 0.5583 0.5200 0.3600 0.7064 0.8637 1.0638 0.9157 0.5493 1.9360 1.9414 1.5368 0.9645 0.7249 0.7180 0.4589 1.7156 0.5575 2.2670 0.6036 1.3898 1.7129 0.8447 0.7520 0.9051 0.9689 1.4090 1.0130 1.5771 2.8843 1.4862 1.2284 1.6832 1.6233 2.5798 1.1122 4.2011 1.3647 1.2380 1.4599 7.5906 5.3974 1.4418 1.4787 3.6020 1.3601 1.3638 1.9362 1.3335 1.4328 1.3492 2.3282 2.7939 7.0679 9.5901 14.7658 5.3703 5.4124 5.9426 5.7900 6.0249 5.8618 6.1622 6.1610 6.2453 6.3388 6.3140 6.5467 6.5623 7.5242</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.3371 0.1558 0.1264 0.0077 1.2870 1.1871 1.4839 10.9594 0.3429 2.5530 3.7198 14.8063 1.8236 1.1512 0.3704 0.8992 7.5094 2.6709 30.0477 0.7192 6.9460 11.7272 4.0101 3.6298 1.8586 9.9461 12.3837 56.7929 4.3282 1.3872 1.3067 113.6865 68.3389 15.9402 55.2711 23.0239 1.3628 84.3731 74.6337 11.0747 3.8201 1.3666 1.9200 63.3560 16.7032 13.5222 28.0621 7.1479 7.2874 2.6249 19.5515 19.4938 4.6344 6.4755 7.6622 23.3454 17.9131 138.7373 61.8271 10.4548 18.2003 1.2697 23.4701 9.9313 149.1335 14.5409 24.5576 13.7901 20.5105 481.3505 39.6245 10.1554 269.5711 23.7827 42.1675 18.3938 1.9997 21.2195 12.8131 17.7492 16.8973 23.7194 1.3055 17.8912 2.6010 2.9779 54.5516</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">17 8 8 7 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 -0.01 -0.01 0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.51 -0.25 -0.06 -0.08 0.49 -0.13 -0.41 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.12 0.08 0.06 -0.07 -0.07 -0.03 -0.11 -0.07 0.01 -0.05 -0.02 0.01 -0.09 -0.05 -0.01 -0.09 -0.07 0.02 -0.02 -0.02 -0.01 -0.01 0.08 0.04 0.05 -0.01 0.00 0.03 0.08 0.06 0.00 -0.11 0.07 0.03 -0.10 -0.06 -0.03 0.19 0.02 -0.10 -0.03 0.03 -0.07 -0.05 0.05 0.08 -0.01 -0.08 0.16 0.04 -0.03 0.04 0.16 0.09 -0.01 -0.17 -0.01 -0.06 -0.01 0.11 0.05 -0.18 -0.03 0.04 0.21 -0.10 -0.12 0.18 -0.08 -0.01 0.28 0.06 -0.17 -0.21 0.06 -0.24 0.14 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